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 3jy1_1_A DATA FIRST_RESID 0 DATA SEQUENCE PMHPFVKALQ EHFTAHQNPE KAEPMARYMK NHFLFLGIQT PERRQLLKDI DATA SEQUENCE IQIHTLPDQK DFQIIIRELW DLPEREFQAA ALDIMQKYKK HINETHIPFL DATA SEQUENCE EELIVTKSWW DSVDSIVPTF LGDIFLKHPE LISAYIPKWI ASDNIWLQRA DATA SEQUENCE AILFQLKYKQ KMDEELLFWI IGQLHSSKEF FIQKAIGWVL REYAKTNPDV DATA SEQUENCE VWEYVQNNEL APLSKREAIK HIKQNY 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 P HA 0.000 nan 4.420 nan 0.000 0.216 0 P C 0.000 177.300 177.300 0.000 0.000 1.155 0 P CA 0.000 63.069 63.100 -0.052 0.000 0.800 0 P CB 0.000 31.643 31.700 -0.095 0.000 0.726 1 M N -0.907 118.701 119.600 0.013 0.000 2.226 1 M HA -0.175 4.299 4.480 -0.010 0.000 0.257 1 M C 1.191 177.521 176.300 0.049 0.000 1.070 1 M CA 1.681 56.994 55.300 0.022 0.000 1.087 1 M CB -1.413 31.199 32.600 0.021 0.000 1.278 1 M HN 0.474 nan 8.290 nan 0.000 0.426 2 H N 2.143 121.212 119.070 -0.001 0.000 3.094 2 H HA -0.030 4.521 4.556 -0.009 0.000 0.320 2 H C -1.694 173.658 175.328 0.040 0.000 1.000 2 H CA -0.579 55.485 56.048 0.026 0.000 1.413 2 H CB 0.672 30.455 29.762 0.036 0.000 1.405 2 H HN -0.064 nan 8.280 nan 0.000 0.586 3 P HA -0.203 nan 4.420 nan 0.000 0.216 3 P C 1.130 178.499 177.300 0.115 0.000 1.150 3 P CA 1.182 64.315 63.100 0.055 0.000 0.837 3 P CB -0.018 31.704 31.700 0.037 0.000 0.786 4 F N 0.038 120.111 119.950 0.205 0.000 2.146 4 F HA -0.171 4.349 4.527 -0.012 0.000 0.298 4 F C 1.961 177.713 175.800 -0.079 0.000 1.096 4 F CA 1.265 59.251 58.000 -0.024 0.000 1.275 4 F CB -0.553 38.513 39.000 0.110 0.000 1.008 4 F HN -0.311 nan 8.300 nan 0.000 0.480 5 V N -0.231 119.799 119.914 0.192 0.000 2.427 5 V HA -0.261 3.853 4.120 -0.010 0.000 0.248 5 V C 2.454 178.480 176.094 -0.113 0.000 1.051 5 V CA 1.950 64.256 62.300 0.010 0.000 1.048 5 V CB -0.937 30.903 31.823 0.028 0.000 0.666 5 V HN 0.289 nan 8.190 nan 0.000 0.456 6 K N 0.269 120.631 120.400 -0.064 0.000 2.025 6 K HA -0.099 4.215 4.320 -0.010 0.000 0.207 6 K C 2.339 178.881 176.600 -0.097 0.000 1.049 6 K CA 1.502 57.745 56.287 -0.074 0.000 0.933 6 K CB -0.826 31.659 32.500 -0.026 0.000 0.714 6 K HN 0.607 nan 8.250 nan 0.000 0.438 7 A N 0.641 123.363 122.820 -0.163 0.000 1.883 7 A HA -0.071 4.243 4.320 -0.010 0.000 0.217 7 A C 2.258 179.745 177.584 -0.162 0.000 1.186 7 A CA 1.950 53.878 52.037 -0.181 0.000 0.624 7 A CB -0.733 18.023 19.000 -0.407 0.000 0.822 7 A HN 0.457 nan 8.150 nan 0.000 0.444 8 L N -0.328 120.710 121.223 -0.309 0.000 2.046 8 L HA -0.221 4.113 4.340 -0.010 0.000 0.208 8 L C 2.658 179.461 176.870 -0.112 0.000 1.077 8 L CA 2.557 57.229 54.840 -0.280 0.000 0.747 8 L CB -0.559 41.229 42.059 -0.452 0.000 0.896 8 L HN 0.624 nan 8.230 nan 0.000 0.432 9 Q N -0.919 118.830 119.800 -0.086 0.000 2.084 9 Q HA -0.274 4.060 4.340 -0.010 0.000 0.202 9 Q C 2.251 178.366 176.000 0.191 0.000 0.978 9 Q CA 2.170 58.002 55.803 0.049 0.000 0.844 9 Q CB -0.098 28.507 28.738 -0.221 0.000 0.898 9 Q HN 0.594 nan 8.270 nan 0.000 0.426 10 E N -0.550 119.719 120.200 0.114 0.000 2.051 10 E HA -0.251 4.093 4.350 -0.010 0.000 0.192 10 E C 1.827 178.581 176.600 0.256 0.000 0.991 10 E CA 1.817 58.306 56.400 0.147 0.000 0.799 10 E CB -0.665 29.094 29.700 0.099 0.000 0.748 10 E HN 0.714 nan 8.360 nan 0.000 0.449 11 H N -0.900 118.282 119.070 0.187 0.000 2.357 11 H HA 0.062 4.612 4.556 -0.011 0.000 0.301 11 H C 1.778 177.378 175.328 0.453 0.000 1.082 11 H CA 2.020 58.246 56.048 0.297 0.000 1.342 11 H CB -0.652 29.273 29.762 0.271 0.000 1.389 11 H HN 0.367 nan 8.280 nan 0.000 0.511 12 F N 0.220 120.267 119.950 0.162 0.000 2.102 12 F HA -0.183 4.336 4.527 -0.013 0.000 0.298 12 F C 2.717 178.542 175.800 0.043 0.000 1.105 12 F CA 1.718 59.741 58.000 0.039 0.000 1.239 12 F CB -1.110 37.868 39.000 -0.036 0.000 0.991 12 F HN 0.142 nan 8.300 nan 0.000 0.474 13 T N -0.150 114.594 114.554 0.318 0.000 2.746 13 T HA -0.158 4.187 4.350 -0.010 0.000 0.267 13 T C 2.187 176.929 174.700 0.069 0.000 1.039 13 T CA 1.325 63.534 62.100 0.182 0.000 1.142 13 T CB -0.663 68.312 68.868 0.178 0.000 0.866 13 T HN 0.259 nan 8.240 nan 0.000 0.444 14 A N 0.567 123.408 122.820 0.035 0.000 2.172 14 A HA -0.100 4.214 4.320 -0.010 0.000 0.216 14 A C 1.529 178.912 177.584 -0.335 0.000 1.154 14 A CA 1.023 52.979 52.037 -0.134 0.000 0.701 14 A CB -0.404 18.507 19.000 -0.147 0.000 0.789 14 A HN 0.590 nan 8.150 nan 0.000 0.465 15 H N -0.481 118.542 119.070 -0.079 0.000 2.567 15 H HA 0.121 4.672 4.556 -0.008 0.000 0.267 15 H C 0.151 175.407 175.328 -0.120 0.000 1.148 15 H CA 0.021 55.989 56.048 -0.133 0.000 1.031 15 H CB 0.035 29.649 29.762 -0.247 0.000 1.691 15 H HN 0.862 nan 8.280 nan 0.000 0.588 16 Q N 1.009 120.808 119.800 -0.003 0.000 2.417 16 Q HA 0.109 4.443 4.340 -0.010 0.000 0.241 16 Q C -0.220 175.772 176.000 -0.013 0.000 1.008 16 Q CA -0.217 55.578 55.803 -0.013 0.000 0.901 16 Q CB 1.060 29.802 28.738 0.008 0.000 1.259 16 Q HN -0.019 nan 8.270 nan 0.000 0.489 17 N N 1.660 120.352 118.700 -0.013 0.000 2.648 17 N HA 0.282 5.016 4.740 -0.010 0.000 0.261 17 N C -2.480 173.028 175.510 -0.004 0.000 1.138 17 N CA -2.195 50.848 53.050 -0.012 0.000 0.804 17 N CB 1.638 40.111 38.487 -0.023 0.000 1.237 17 N HN 0.310 nan 8.380 nan 0.000 0.532 18 P HA -0.097 nan 4.420 nan 0.000 0.218 18 P C 0.914 178.213 177.300 -0.001 0.000 1.148 18 P CA 1.032 64.136 63.100 0.007 0.000 0.822 18 P CB 0.509 32.212 31.700 0.005 0.000 0.784 19 E N -0.482 119.712 120.200 -0.009 0.000 2.204 19 E HA -0.127 4.217 4.350 -0.010 0.000 0.194 19 E C 1.783 178.369 176.600 -0.024 0.000 0.989 19 E CA 1.018 57.410 56.400 -0.015 0.000 0.824 19 E CB -0.749 28.942 29.700 -0.016 0.000 0.756 19 E HN 0.498 nan 8.360 nan 0.000 0.477 20 K N -0.623 119.761 120.400 -0.028 0.000 2.356 20 K HA 0.275 4.590 4.320 -0.010 0.000 0.195 20 K C 2.293 178.860 176.600 -0.054 0.000 1.037 20 K CA 0.523 56.782 56.287 -0.046 0.000 1.014 20 K CB 0.172 32.643 32.500 -0.049 0.000 0.815 20 K HN 0.217 nan 8.250 nan 0.000 0.507 21 A N 1.961 124.771 122.820 -0.017 0.000 1.902 21 A HA -0.239 4.075 4.320 -0.010 0.000 0.217 21 A C 2.284 179.854 177.584 -0.025 0.000 1.181 21 A CA 2.309 54.356 52.037 0.018 0.000 0.623 21 A CB -0.793 18.246 19.000 0.064 0.000 0.818 21 A HN 0.417 nan 8.150 nan 0.000 0.443 22 E N 0.164 120.350 120.200 -0.024 0.000 2.031 22 E HA -0.129 4.215 4.350 -0.010 0.000 0.193 22 E C 0.263 176.829 176.600 -0.056 0.000 0.994 22 E CA 1.630 58.014 56.400 -0.026 0.000 0.800 22 E CB -2.348 27.343 29.700 -0.015 0.000 0.752 22 E HN 0.604 nan 8.360 nan 0.000 0.447 23 P HA -0.057 nan 4.420 nan 0.000 0.217 23 P C 1.690 178.913 177.300 -0.129 0.000 1.151 23 P CA 1.374 64.430 63.100 -0.073 0.000 0.828 23 P CB -0.122 31.534 31.700 -0.074 0.000 0.788 24 M N -0.914 118.532 119.600 -0.255 0.000 2.117 24 M HA -0.127 4.347 4.480 -0.010 0.000 0.262 24 M C 2.175 178.051 176.300 -0.706 0.000 1.065 24 M CA 2.076 57.059 55.300 -0.528 0.000 1.114 24 M CB -0.973 31.170 32.600 -0.761 0.000 1.361 24 M HN -0.092 nan 8.290 nan 0.000 0.408 25 A N 0.519 123.038 122.820 -0.502 0.000 1.933 25 A HA -0.144 4.170 4.320 -0.010 0.000 0.218 25 A C 2.146 179.721 177.584 -0.013 0.000 1.175 25 A CA 1.492 53.442 52.037 -0.145 0.000 0.628 25 A CB -0.590 18.465 19.000 0.092 0.000 0.814 25 A HN 0.429 nan 8.150 nan 0.000 0.444 26 R N -2.212 118.283 120.500 -0.009 0.000 2.120 26 R HA -0.127 4.207 4.340 -0.010 0.000 0.234 26 R C 2.072 178.468 176.300 0.161 0.000 1.123 26 R CA 1.488 57.620 56.100 0.053 0.000 0.975 26 R CB -0.493 29.833 30.300 0.042 0.000 0.866 26 R HN 0.749 nan 8.270 nan 0.000 0.446 27 Y N 0.315 120.634 120.300 0.032 0.000 2.256 27 Y HA -0.165 4.378 4.550 -0.012 0.000 0.288 27 Y C 1.366 177.474 175.900 0.347 0.000 1.155 27 Y CA 0.853 59.049 58.100 0.160 0.000 1.203 27 Y CB 0.305 38.832 38.460 0.112 0.000 0.980 27 Y HN -0.047 nan 8.280 nan 0.000 0.530 28 M N 0.863 120.631 119.600 0.280 0.000 2.626 28 M HA 0.070 4.545 4.480 -0.010 0.000 0.262 28 M C 0.006 176.394 176.300 0.147 0.000 1.256 28 M CA 0.208 55.699 55.300 0.317 0.000 0.981 28 M CB -0.061 32.739 32.600 0.334 0.000 1.492 28 M HN 0.036 nan 8.290 nan 0.000 0.474 29 K N 0.799 121.296 120.400 0.161 0.000 3.035 29 K HA -0.236 4.078 4.320 -0.010 0.000 0.262 29 K C -0.136 176.276 176.600 -0.314 0.000 1.024 29 K CA 0.692 56.984 56.287 0.009 0.000 0.748 29 K CB -2.756 29.859 32.500 0.191 0.000 1.247 29 K HN 0.710 nan 8.250 nan 0.000 0.482 30 N N -0.948 117.634 118.700 -0.196 0.000 2.708 30 N HA -0.224 4.510 4.740 -0.010 0.000 0.251 30 N C 0.534 175.778 175.510 -0.443 0.000 1.123 30 N CA 1.079 53.988 53.050 -0.234 0.000 0.739 30 N CB -0.677 37.695 38.487 -0.191 0.000 1.113 30 N HN 0.502 nan 8.380 nan 0.000 0.561 31 H N -1.411 117.329 119.070 -0.550 0.000 2.524 31 H HA 0.068 4.618 4.556 -0.010 0.000 0.282 31 H C 0.164 174.864 175.328 -1.048 0.000 1.016 31 H CA 1.021 56.491 56.048 -0.963 0.000 1.270 31 H CB 0.153 28.956 29.762 -1.598 0.000 1.394 31 H HN 0.265 nan 8.280 nan 0.000 0.568 32 F N -0.180 119.733 119.950 -0.063 0.000 2.576 32 F HA 0.304 4.826 4.527 -0.007 0.000 0.313 32 F C -0.347 175.455 175.800 0.003 0.000 1.078 32 F CA -1.368 56.576 58.000 -0.093 0.000 0.921 32 F CB 1.293 40.147 39.000 -0.243 0.000 1.232 32 F HN -0.321 nan 8.300 nan 0.000 0.459 33 L N 2.005 123.307 121.223 0.132 0.000 2.439 33 L HA 0.313 4.647 4.340 -0.010 0.000 0.269 33 L C -0.698 176.189 176.870 0.028 0.000 1.179 33 L CA 0.439 55.347 54.840 0.113 0.000 0.828 33 L CB -0.042 42.050 42.059 0.054 0.000 1.106 33 L HN 0.378 nan 8.230 nan 0.000 0.467 34 F N 1.245 121.208 119.950 0.021 0.000 2.577 34 F HA 0.410 4.929 4.527 -0.012 0.000 0.318 34 F C 0.806 176.590 175.800 -0.027 0.000 1.065 34 F CA -0.630 57.360 58.000 -0.016 0.000 0.929 34 F CB 1.531 40.522 39.000 -0.015 0.000 1.237 34 F HN 0.238 nan 8.300 nan 0.000 0.468 35 L N 1.688 122.968 121.223 0.095 0.000 2.341 35 L HA 0.209 4.543 4.340 -0.010 0.000 0.214 35 L C 1.180 178.077 176.870 0.045 0.000 1.115 35 L CA 0.820 55.681 54.840 0.035 0.000 0.820 35 L CB -0.357 41.667 42.059 -0.059 0.000 0.944 35 L HN 1.005 nan 8.230 nan 0.000 0.452 36 G N 1.287 110.143 108.800 0.095 0.000 2.203 36 G HA2 -0.234 3.720 3.960 -0.010 0.000 0.231 36 G HA3 -0.234 3.720 3.960 -0.010 0.000 0.231 36 G C -0.150 174.733 174.900 -0.028 0.000 1.058 36 G CA -0.388 44.731 45.100 0.031 0.000 0.781 36 G HN 0.246 nan 8.290 nan 0.000 0.496 37 I N 0.807 121.348 120.570 -0.050 0.000 2.354 37 I HA 0.324 4.488 4.170 -0.010 0.000 0.286 37 I C 0.704 176.758 176.117 -0.105 0.000 1.007 37 I CA -0.704 60.512 61.300 -0.140 0.000 1.167 37 I CB 1.346 39.160 38.000 -0.311 0.000 1.320 37 I HN 0.174 nan 8.210 nan 0.000 0.458 38 Q N 2.384 122.129 119.800 -0.091 0.000 2.316 38 Q HA 0.160 4.494 4.340 -0.010 0.000 0.215 38 Q C 1.515 177.473 176.000 -0.069 0.000 1.020 38 Q CA -0.087 55.679 55.803 -0.061 0.000 0.970 38 Q CB 1.055 29.759 28.738 -0.057 0.000 1.187 38 Q HN 0.785 nan 8.270 nan 0.000 0.546 39 T N -2.807 111.728 114.554 -0.032 0.000 2.720 39 T HA -0.110 4.234 4.350 -0.010 0.000 0.268 39 T C -1.218 173.462 174.700 -0.033 0.000 1.037 39 T CA 1.140 63.229 62.100 -0.019 0.000 1.144 39 T CB -1.269 67.611 68.868 0.019 0.000 0.864 39 T HN 0.377 nan 8.240 nan 0.000 0.444 40 P HA -0.046 nan 4.420 nan 0.000 0.214 40 P C 1.400 178.659 177.300 -0.067 0.000 1.163 40 P CA 1.454 64.531 63.100 -0.037 0.000 0.883 40 P CB -0.171 31.507 31.700 -0.036 0.000 0.788 41 E N -0.743 119.394 120.200 -0.105 0.000 2.106 41 E HA -0.128 4.216 4.350 -0.010 0.000 0.192 41 E C 2.168 178.633 176.600 -0.225 0.000 0.984 41 E CA 0.743 57.044 56.400 -0.164 0.000 0.806 41 E CB -0.667 28.919 29.700 -0.190 0.000 0.750 41 E HN 0.136 nan 8.360 nan 0.000 0.458 42 R N 0.893 121.255 120.500 -0.231 0.000 2.081 42 R HA -0.074 4.260 4.340 -0.010 0.000 0.235 42 R C 2.103 178.345 176.300 -0.096 0.000 1.131 42 R CA 1.396 57.312 56.100 -0.306 0.000 0.960 42 R CB 0.023 30.195 30.300 -0.213 0.000 0.856 42 R HN 0.082 nan 8.270 nan 0.000 0.436 43 R N -0.372 120.113 120.500 -0.025 0.000 2.090 43 R HA -0.121 4.213 4.340 -0.010 0.000 0.228 43 R C 2.347 178.674 176.300 0.046 0.000 1.110 43 R CA 1.347 57.475 56.100 0.045 0.000 0.973 43 R CB -0.145 30.179 30.300 0.041 0.000 0.869 43 R HN 0.159 nan 8.270 nan 0.000 0.440 44 Q N 1.111 120.907 119.800 -0.006 0.000 2.084 44 Q HA -0.080 4.254 4.340 -0.010 0.000 0.202 44 Q C 1.826 177.849 176.000 0.038 0.000 0.978 44 Q CA 1.535 57.338 55.803 0.001 0.000 0.844 44 Q CB -0.164 28.546 28.738 -0.045 0.000 0.898 44 Q HN 0.326 nan 8.270 nan 0.000 0.426 45 L N -0.248 120.974 121.223 -0.001 0.000 2.141 45 L HA -0.129 4.205 4.340 -0.010 0.000 0.209 45 L C 2.170 179.250 176.870 0.351 0.000 1.094 45 L CA 0.542 55.463 54.840 0.135 0.000 0.763 45 L CB -0.520 41.465 42.059 -0.123 0.000 0.908 45 L HN 0.310 nan 8.230 nan 0.000 0.437 46 L N 0.246 121.655 121.223 0.309 0.000 2.056 46 L HA -0.196 4.138 4.340 -0.010 0.000 0.207 46 L C 2.502 179.494 176.870 0.204 0.000 1.078 46 L CA 1.793 56.810 54.840 0.295 0.000 0.749 46 L CB -0.642 41.592 42.059 0.292 0.000 0.901 46 L HN 0.109 nan 8.230 nan 0.000 0.433 47 K N -0.584 119.909 120.400 0.156 0.000 2.032 47 K HA -0.211 4.103 4.320 -0.010 0.000 0.209 47 K C 1.765 178.433 176.600 0.112 0.000 1.048 47 K CA 1.825 58.184 56.287 0.121 0.000 0.927 47 K CB -0.203 32.347 32.500 0.083 0.000 0.712 47 K HN 0.393 nan 8.250 nan 0.000 0.441 48 D N 0.930 121.398 120.400 0.112 0.000 2.133 48 D HA -0.216 4.418 4.640 -0.010 0.000 0.192 48 D C 1.892 178.215 176.300 0.037 0.000 1.001 48 D CA 1.176 55.220 54.000 0.074 0.000 0.844 48 D CB -0.175 40.691 40.800 0.111 0.000 0.944 48 D HN 0.228 nan 8.370 nan 0.000 0.447 49 I N 0.806 121.396 120.570 0.033 0.000 2.315 49 I HA -0.138 4.026 4.170 -0.010 0.000 0.248 49 I C 2.564 178.759 176.117 0.130 0.000 1.117 49 I CA 0.539 61.821 61.300 -0.030 0.000 1.404 49 I CB -0.835 36.994 38.000 -0.285 0.000 1.071 49 I HN 0.043 nan 8.210 nan 0.000 0.419 50 I N 0.384 121.081 120.570 0.210 0.000 2.226 50 I HA -0.330 3.834 4.170 -0.010 0.000 0.245 50 I C 2.615 178.857 176.117 0.208 0.000 1.100 50 I CA 1.150 62.635 61.300 0.310 0.000 1.374 50 I CB -0.313 37.834 38.000 0.245 0.000 1.057 50 I HN 0.236 nan 8.210 nan 0.000 0.413 51 Q N 1.388 121.271 119.800 0.137 0.000 2.135 51 Q HA -0.184 4.150 4.340 -0.010 0.000 0.204 51 Q C 1.967 178.018 176.000 0.084 0.000 0.981 51 Q CA 1.889 57.747 55.803 0.092 0.000 0.856 51 Q CB -0.175 28.601 28.738 0.063 0.000 0.902 51 Q HN 0.535 nan 8.270 nan 0.000 0.425 52 I N -1.059 119.572 120.570 0.102 0.000 2.277 52 I HA -0.185 3.979 4.170 -0.010 0.000 0.243 52 I C 1.916 178.029 176.117 -0.008 0.000 1.094 52 I CA 1.016 62.335 61.300 0.033 0.000 1.393 52 I CB -0.215 37.800 38.000 0.026 0.000 1.078 52 I HN 0.330 nan 8.210 nan 0.000 0.417 53 H N 0.184 119.319 119.070 0.109 0.000 2.595 53 H HA 0.098 4.648 4.556 -0.011 0.000 0.265 53 H C 0.369 175.812 175.328 0.192 0.000 0.953 53 H CA 1.001 57.154 56.048 0.175 0.000 1.197 53 H CB 0.484 30.422 29.762 0.294 0.000 1.438 53 H HN 0.380 nan 8.280 nan 0.000 0.531 54 T N -0.290 114.435 114.554 0.285 0.000 0.541 54 T HA -0.234 4.110 4.350 -0.010 0.000 0.774 54 T C -0.280 174.544 174.700 0.207 0.000 0.992 54 T CA -0.261 61.957 62.100 0.197 0.000 4.077 54 T CB -0.723 68.219 68.868 0.123 0.000 2.303 54 T HN 0.133 nan 8.240 nan 0.000 0.398 55 L N 4.193 125.472 121.223 0.093 0.000 2.513 55 L HA 0.476 4.810 4.340 -0.010 0.000 0.272 55 L C -1.526 175.342 176.870 -0.003 0.000 1.187 55 L CA -0.793 54.025 54.840 -0.037 0.000 0.895 55 L CB -0.264 41.719 42.059 -0.127 0.000 1.147 55 L HN 0.738 nan 8.230 nan 0.000 0.483 56 P HA 0.043 nan 4.420 nan 0.000 0.269 56 P C -1.057 176.317 177.300 0.123 0.000 1.217 56 P CA -0.344 62.776 63.100 0.034 0.000 0.783 56 P CB 0.342 31.990 31.700 -0.087 0.000 0.898 57 D N 0.326 120.781 120.400 0.092 0.000 2.400 57 D HA -0.061 4.574 4.640 -0.010 0.000 0.238 57 D C 1.200 177.532 176.300 0.053 0.000 1.157 57 D CA 0.190 54.234 54.000 0.073 0.000 0.889 57 D CB 0.729 41.548 40.800 0.032 0.000 1.199 57 D HN 0.328 nan 8.370 nan 0.000 0.436 58 Q N 1.937 121.752 119.800 0.026 0.000 2.234 58 Q HA -0.179 4.155 4.340 -0.010 0.000 0.206 58 Q C 1.392 177.387 176.000 -0.010 0.000 0.980 58 Q CA 1.430 57.214 55.803 -0.032 0.000 0.869 58 Q CB -0.172 28.413 28.738 -0.254 0.000 0.912 58 Q HN 0.434 nan 8.270 nan 0.000 0.436 59 K N 0.116 120.481 120.400 -0.058 0.000 2.360 59 K HA -0.115 4.199 4.320 -0.010 0.000 0.201 59 K C 0.489 176.990 176.600 -0.164 0.000 1.046 59 K CA 1.162 57.391 56.287 -0.096 0.000 0.945 59 K CB 0.128 32.588 32.500 -0.066 0.000 0.750 59 K HN 0.326 nan 8.250 nan 0.000 0.464 60 D N -0.440 119.868 120.400 -0.153 0.000 2.369 60 D HA -0.014 4.621 4.640 -0.010 0.000 0.211 60 D C 1.288 177.379 176.300 -0.348 0.000 1.077 60 D CA 0.011 53.896 54.000 -0.192 0.000 0.842 60 D CB 0.126 40.893 40.800 -0.055 0.000 0.947 60 D HN 0.177 nan 8.370 nan 0.000 0.509 61 F N 1.214 120.854 119.950 -0.517 0.000 2.171 61 F HA -0.081 4.445 4.527 -0.001 0.000 0.300 61 F C 1.877 177.386 175.800 -0.485 0.000 1.090 61 F CA 1.183 58.752 58.000 -0.718 0.000 1.293 61 F CB -0.564 37.615 39.000 -1.369 0.000 1.013 61 F HN -0.165 nan 8.300 nan 0.000 0.486 62 Q N 0.864 119.888 119.800 -1.293 0.000 2.123 62 Q HA -0.045 4.289 4.340 -0.010 0.000 0.199 62 Q C 2.405 178.136 176.000 -0.449 0.000 0.966 62 Q CA 1.756 56.909 55.803 -1.082 0.000 0.845 62 Q CB -0.205 27.670 28.738 -1.438 0.000 0.907 62 Q HN 0.563 nan 8.270 nan 0.000 0.439 63 I N 0.429 120.772 120.570 -0.378 0.000 2.179 63 I HA -0.297 3.867 4.170 -0.010 0.000 0.242 63 I C 2.140 178.173 176.117 -0.140 0.000 1.088 63 I CA 1.217 62.398 61.300 -0.198 0.000 1.357 63 I CB -0.283 37.630 38.000 -0.146 0.000 1.051 63 I HN 0.199 nan 8.210 nan 0.000 0.409 64 I N 0.754 121.196 120.570 -0.212 0.000 2.179 64 I HA -0.310 3.854 4.170 -0.010 0.000 0.242 64 I C 2.479 178.600 176.117 0.007 0.000 1.088 64 I CA 1.678 62.886 61.300 -0.153 0.000 1.357 64 I CB -0.238 37.622 38.000 -0.233 0.000 1.051 64 I HN 0.147 nan 8.210 nan 0.000 0.409 65 I N 0.217 120.818 120.570 0.052 0.000 2.226 65 I HA -0.281 3.884 4.170 -0.010 0.000 0.245 65 I C 2.702 178.936 176.117 0.196 0.000 1.100 65 I CA 1.367 62.776 61.300 0.182 0.000 1.374 65 I CB -0.397 37.770 38.000 0.279 0.000 1.057 65 I HN 0.166 nan 8.210 nan 0.000 0.413 66 R N 0.651 121.228 120.500 0.129 0.000 2.081 66 R HA -0.152 4.182 4.340 -0.010 0.000 0.235 66 R C 2.172 178.549 176.300 0.128 0.000 1.131 66 R CA 1.337 57.510 56.100 0.121 0.000 0.960 66 R CB -0.291 30.049 30.300 0.067 0.000 0.856 66 R HN 0.443 nan 8.270 nan 0.000 0.436 67 E N 0.675 120.914 120.200 0.065 0.000 2.110 67 E HA -0.179 4.165 4.350 -0.010 0.000 0.193 67 E C 2.034 178.639 176.600 0.008 0.000 0.988 67 E CA 0.983 57.398 56.400 0.025 0.000 0.804 67 E CB -0.064 29.636 29.700 0.001 0.000 0.745 67 E HN 0.319 nan 8.360 nan 0.000 0.458 68 L N -0.148 121.111 121.223 0.060 0.000 2.156 68 L HA -0.094 4.240 4.340 -0.010 0.000 0.208 68 L C 2.368 179.291 176.870 0.088 0.000 1.095 68 L CA 0.620 55.484 54.840 0.040 0.000 0.770 68 L CB -0.291 41.848 42.059 0.133 0.000 0.914 68 L HN 0.333 nan 8.230 nan 0.000 0.439 69 W N 1.137 122.411 121.300 -0.044 0.000 2.402 69 W HA -0.182 4.470 4.660 -0.014 0.000 0.286 69 W C 1.624 178.109 176.519 -0.057 0.000 1.221 69 W CA 1.254 58.565 57.345 -0.057 0.000 1.257 69 W CB 0.087 29.507 29.460 -0.066 0.000 1.120 69 W HN 0.274 nan 8.180 nan 0.000 0.551 70 D N 0.356 120.822 120.400 0.109 0.000 2.317 70 D HA 0.026 4.660 4.640 -0.010 0.000 0.211 70 D C 0.902 177.171 176.300 -0.052 0.000 0.966 70 D CA 0.656 54.674 54.000 0.029 0.000 0.876 70 D CB -0.204 40.613 40.800 0.029 0.000 0.927 70 D HN 0.042 nan 8.370 nan 0.000 0.519 71 L N 1.228 122.381 121.223 -0.117 0.000 2.439 71 L HA 0.089 4.423 4.340 -0.010 0.000 0.269 71 L C -1.118 175.711 176.870 -0.069 0.000 1.179 71 L CA -1.329 53.404 54.840 -0.179 0.000 0.828 71 L CB 0.494 42.255 42.059 -0.497 0.000 1.106 71 L HN -0.184 nan 8.230 nan 0.000 0.467 72 P HA -0.066 nan 4.420 nan 0.000 0.216 72 P C -0.240 177.064 177.300 0.007 0.000 1.153 72 P CA 0.890 63.994 63.100 0.007 0.000 0.844 72 P CB 0.255 31.969 31.700 0.023 0.000 0.787 73 E N -0.638 119.626 120.200 0.106 0.000 2.373 73 E HA 0.086 4.430 4.350 -0.010 0.000 0.267 73 E C 1.186 177.619 176.600 -0.279 0.000 1.032 73 E CA -0.114 56.253 56.400 -0.056 0.000 0.889 73 E CB 0.295 29.995 29.700 -0.001 0.000 0.984 73 E HN -0.201 nan 8.360 nan 0.000 0.425 74 R N 2.204 122.285 120.500 -0.699 0.000 2.152 74 R HA -0.126 4.208 4.340 -0.010 0.000 0.232 74 R C 0.871 176.781 176.300 -0.650 0.000 1.117 74 R CA 1.411 56.944 56.100 -0.945 0.000 0.981 74 R CB -0.092 29.212 30.300 -1.659 0.000 0.870 74 R HN 0.556 nan 8.270 nan 0.000 0.451 75 E N -0.933 118.947 120.200 -0.533 0.000 2.209 75 E HA -0.144 4.200 4.350 -0.010 0.000 0.196 75 E C 1.381 177.864 176.600 -0.196 0.000 0.993 75 E CA 1.257 57.472 56.400 -0.307 0.000 0.819 75 E CB -0.232 29.288 29.700 -0.300 0.000 0.745 75 E HN 0.316 nan 8.360 nan 0.000 0.477 76 F N 0.415 120.308 119.950 -0.094 0.000 2.259 76 F HA -0.083 4.438 4.527 -0.010 0.000 0.298 76 F C 2.166 177.851 175.800 -0.191 0.000 1.088 76 F CA 0.875 58.801 58.000 -0.123 0.000 1.358 76 F CB -0.314 38.584 39.000 -0.169 0.000 1.040 76 F HN -0.036 nan 8.300 nan 0.000 0.505 77 Q N 0.118 119.760 119.800 -0.264 0.000 2.123 77 Q HA -0.023 4.311 4.340 -0.010 0.000 0.199 77 Q C 2.469 178.321 176.000 -0.245 0.000 0.966 77 Q CA 1.446 56.904 55.803 -0.576 0.000 0.845 77 Q CB -0.639 27.347 28.738 -1.253 0.000 0.907 77 Q HN 0.347 nan 8.270 nan 0.000 0.439 78 A N 0.710 123.416 122.820 -0.190 0.000 1.902 78 A HA -0.123 4.191 4.320 -0.010 0.000 0.217 78 A C 2.252 179.889 177.584 0.088 0.000 1.181 78 A CA 1.715 53.729 52.037 -0.039 0.000 0.623 78 A CB -0.991 17.983 19.000 -0.044 0.000 0.818 78 A HN 0.382 nan 8.150 nan 0.000 0.443 79 A N -0.221 122.681 122.820 0.136 0.000 1.930 79 A HA 0.193 4.507 4.320 -0.010 0.000 0.217 79 A C 2.473 180.189 177.584 0.220 0.000 1.175 79 A CA 1.919 54.091 52.037 0.225 0.000 0.627 79 A CB -0.939 18.235 19.000 0.291 0.000 0.815 79 A HN 1.060 nan 8.150 nan 0.000 0.443 80 A N -0.217 122.736 122.820 0.223 0.000 1.933 80 A HA -0.053 4.261 4.320 -0.010 0.000 0.218 80 A C 2.131 179.884 177.584 0.281 0.000 1.175 80 A CA 1.539 53.752 52.037 0.293 0.000 0.628 80 A CB -0.541 18.727 19.000 0.446 0.000 0.814 80 A HN 0.484 nan 8.150 nan 0.000 0.444 81 L N -0.760 120.625 121.223 0.270 0.000 2.109 81 L HA -0.125 4.210 4.340 -0.010 0.000 0.207 81 L C 2.002 179.011 176.870 0.231 0.000 1.086 81 L CA 1.026 56.005 54.840 0.233 0.000 0.760 81 L CB -0.595 41.606 42.059 0.237 0.000 0.910 81 L HN 0.263 nan 8.230 nan 0.000 0.437 82 D N 0.599 121.123 120.400 0.206 0.000 2.104 82 D HA -0.185 4.449 4.640 -0.010 0.000 0.194 82 D C 2.269 178.678 176.300 0.183 0.000 0.994 82 D CA 1.435 55.546 54.000 0.185 0.000 0.830 82 D CB -0.085 40.818 40.800 0.172 0.000 0.959 82 D HN 0.311 nan 8.370 nan 0.000 0.452 83 I N 0.432 121.126 120.570 0.207 0.000 2.226 83 I HA -0.240 3.924 4.170 -0.010 0.000 0.245 83 I C 2.571 178.837 176.117 0.249 0.000 1.100 83 I CA 0.694 62.121 61.300 0.212 0.000 1.374 83 I CB -0.173 37.989 38.000 0.270 0.000 1.057 83 I HN -0.024 nan 8.210 nan 0.000 0.413 84 M N 0.337 120.076 119.600 0.232 0.000 2.149 84 M HA -0.289 4.186 4.480 -0.010 0.000 0.261 84 M C 2.323 178.767 176.300 0.240 0.000 1.064 84 M CA 1.814 57.206 55.300 0.152 0.000 1.102 84 M CB -0.078 32.465 32.600 -0.096 0.000 1.369 84 M HN 0.136 nan 8.290 nan 0.000 0.408 85 Q N 0.740 120.749 119.800 0.347 0.000 2.124 85 Q HA -0.182 4.152 4.340 -0.010 0.000 0.202 85 Q C 1.529 177.597 176.000 0.114 0.000 0.977 85 Q CA 1.935 57.937 55.803 0.332 0.000 0.850 85 Q CB -0.146 28.732 28.738 0.232 0.000 0.901 85 Q HN 0.488 nan 8.270 nan 0.000 0.429 86 K N -1.139 119.272 120.400 0.018 0.000 2.283 86 K HA -0.108 4.206 4.320 -0.010 0.000 0.202 86 K C 0.803 177.234 176.600 -0.282 0.000 1.048 86 K CA 0.935 57.127 56.287 -0.158 0.000 0.948 86 K CB 0.061 32.412 32.500 -0.248 0.000 0.742 86 K HN 0.336 nan 8.250 nan 0.000 0.458 87 Y N 0.578 120.821 120.300 -0.094 0.000 2.493 87 Y HA 0.096 4.643 4.550 -0.005 0.000 0.275 87 Y C 1.799 177.553 175.900 -0.244 0.000 1.183 87 Y CA -0.170 57.805 58.100 -0.210 0.000 1.258 87 Y CB 0.310 38.458 38.460 -0.521 0.000 1.108 87 Y HN -0.075 nan 8.280 nan 0.000 0.521 88 K N 1.244 121.646 120.400 0.003 0.000 2.211 88 K HA -0.201 4.113 4.320 -0.010 0.000 0.204 88 K C 1.496 178.052 176.600 -0.073 0.000 1.047 88 K CA 1.474 57.794 56.287 0.055 0.000 0.935 88 K CB 0.077 32.609 32.500 0.053 0.000 0.728 88 K HN 0.254 nan 8.250 nan 0.000 0.452 89 K N -0.676 119.591 120.400 -0.222 0.000 2.365 89 K HA -0.072 4.242 4.320 -0.010 0.000 0.199 89 K C 1.046 177.445 176.600 -0.335 0.000 1.045 89 K CA 0.696 56.800 56.287 -0.306 0.000 0.962 89 K CB 0.088 32.348 32.500 -0.400 0.000 0.759 89 K HN 0.363 nan 8.250 nan 0.000 0.469 90 H N -0.417 118.620 119.070 -0.053 0.000 2.652 90 H HA 0.221 4.775 4.556 -0.003 0.000 0.274 90 H C 0.347 175.613 175.328 -0.104 0.000 1.021 90 H CA -0.046 55.973 56.048 -0.048 0.000 1.187 90 H CB 0.444 30.166 29.762 -0.066 0.000 1.505 90 H HN 0.030 nan 8.280 nan 0.000 0.530 91 I N 3.232 123.744 120.570 -0.097 0.000 2.342 91 I HA 0.044 4.208 4.170 -0.010 0.000 0.291 91 I C 0.199 176.395 176.117 0.132 0.000 1.010 91 I CA -0.225 60.975 61.300 -0.165 0.000 1.308 91 I CB 0.884 38.813 38.000 -0.119 0.000 1.400 91 I HN 0.264 nan 8.210 nan 0.000 0.488 92 N N 3.914 122.846 118.700 0.387 0.000 3.418 92 N HA 0.139 4.873 4.740 -0.010 0.000 0.316 92 N C 0.464 176.074 175.510 0.167 0.000 1.601 92 N CA -0.801 52.412 53.050 0.271 0.000 0.805 92 N CB 0.141 38.769 38.487 0.234 0.000 1.873 92 N HN 0.460 nan 8.380 nan 0.000 0.615 93 E N -0.364 119.798 120.200 -0.064 0.000 2.204 93 E HA -0.199 4.145 4.350 -0.010 0.000 0.195 93 E C 0.946 177.472 176.600 -0.123 0.000 0.990 93 E CA 2.122 58.391 56.400 -0.218 0.000 0.821 93 E CB -0.929 28.428 29.700 -0.571 0.000 0.750 93 E HN 0.784 nan 8.360 nan 0.000 0.477 94 T N -1.551 112.928 114.554 -0.126 0.000 3.072 94 T HA -0.079 4.265 4.350 -0.010 0.000 0.266 94 T C 1.337 175.887 174.700 -0.251 0.000 1.127 94 T CA 0.849 62.829 62.100 -0.199 0.000 1.107 94 T CB -0.518 68.184 68.868 -0.277 0.000 0.910 94 T HN 0.299 nan 8.240 nan 0.000 0.513 95 H N 0.029 119.113 119.070 0.023 0.000 2.539 95 H HA 0.361 4.913 4.556 -0.006 0.000 0.269 95 H C 1.913 177.295 175.328 0.090 0.000 0.980 95 H CA 0.061 56.166 56.048 0.095 0.000 1.152 95 H CB 0.145 30.016 29.762 0.181 0.000 1.407 95 H HN 0.421 nan 8.280 nan 0.000 0.564 96 I N 1.460 122.064 120.570 0.057 0.000 2.151 96 I HA -0.204 3.960 4.170 -0.010 0.000 0.243 96 I C -0.541 175.607 176.117 0.051 0.000 1.080 96 I CA 1.282 62.545 61.300 -0.062 0.000 1.339 96 I CB -1.338 36.413 38.000 -0.414 0.000 1.039 96 I HN 0.156 nan 8.210 nan 0.000 0.409 97 P HA -0.213 nan 4.420 nan 0.000 0.216 97 P C 1.722 179.095 177.300 0.121 0.000 1.150 97 P CA 1.408 64.608 63.100 0.166 0.000 0.837 97 P CB -0.144 31.646 31.700 0.150 0.000 0.786 98 F N 0.453 120.385 119.950 -0.029 0.000 2.095 98 F HA -0.170 4.350 4.527 -0.013 0.000 0.298 98 F C 1.871 177.586 175.800 -0.142 0.000 1.104 98 F CA 1.525 59.473 58.000 -0.086 0.000 1.232 98 F CB -1.063 37.905 39.000 -0.054 0.000 0.987 98 F HN -0.247 nan 8.300 nan 0.000 0.475 99 L N -0.096 120.984 121.223 -0.239 0.000 2.141 99 L HA -0.158 4.176 4.340 -0.010 0.000 0.209 99 L C 2.378 179.056 176.870 -0.320 0.000 1.094 99 L CA 1.337 55.940 54.840 -0.394 0.000 0.763 99 L CB -0.803 41.146 42.059 -0.184 0.000 0.908 99 L HN 0.184 nan 8.230 nan 0.000 0.437 100 E N 0.323 120.428 120.200 -0.159 0.000 2.058 100 E HA -0.244 4.100 4.350 -0.010 0.000 0.194 100 E C 2.071 178.568 176.600 -0.171 0.000 0.997 100 E CA 1.408 57.732 56.400 -0.127 0.000 0.801 100 E CB -0.030 29.719 29.700 0.082 0.000 0.746 100 E HN 0.541 nan 8.360 nan 0.000 0.450 101 E N 0.647 120.733 120.200 -0.190 0.000 2.077 101 E HA -0.179 4.165 4.350 -0.010 0.000 0.193 101 E C 2.278 178.668 176.600 -0.350 0.000 0.989 101 E CA 0.757 57.033 56.400 -0.207 0.000 0.800 101 E CB -0.102 29.489 29.700 -0.181 0.000 0.746 101 E HN 0.251 nan 8.360 nan 0.000 0.452 102 L N 0.679 121.530 121.223 -0.620 0.000 2.042 102 L HA -0.204 4.130 4.340 -0.010 0.000 0.210 102 L C 2.511 179.163 176.870 -0.364 0.000 1.076 102 L CA 1.031 55.349 54.840 -0.869 0.000 0.749 102 L CB -0.430 40.903 42.059 -1.211 0.000 0.893 102 L HN 0.176 nan 8.230 nan 0.000 0.432 103 I N -0.122 120.284 120.570 -0.273 0.000 2.286 103 I HA -0.222 3.942 4.170 -0.010 0.000 0.248 103 I C 2.161 178.244 176.117 -0.057 0.000 1.115 103 I CA 1.339 62.556 61.300 -0.138 0.000 1.392 103 I CB -0.113 37.779 38.000 -0.180 0.000 1.065 103 I HN 0.208 nan 8.210 nan 0.000 0.418 104 V N -3.373 116.515 119.914 -0.043 0.000 3.649 104 V HA 0.165 4.279 4.120 -0.010 0.000 0.275 104 V C 0.601 176.736 176.094 0.067 0.000 1.281 104 V CA 0.072 62.399 62.300 0.045 0.000 1.143 104 V CB -0.716 31.138 31.823 0.051 0.000 0.892 104 V HN 0.176 nan 8.190 nan 0.000 0.441 105 T N 1.643 116.247 114.554 0.083 0.000 2.823 105 T HA 0.471 4.815 4.350 -0.010 0.000 0.279 105 T C -0.144 174.732 174.700 0.294 0.000 0.998 105 T CA -0.537 61.675 62.100 0.187 0.000 0.994 105 T CB 1.390 70.385 68.868 0.212 0.000 0.960 105 T HN 0.288 nan 8.240 nan 0.000 0.448 106 K N 0.937 121.440 120.400 0.171 0.000 3.148 106 K HA -0.132 4.182 4.320 -0.010 0.000 0.267 106 K C -0.242 176.395 176.600 0.061 0.000 0.996 106 K CA 0.230 56.584 56.287 0.111 0.000 0.737 106 K CB -2.121 30.280 32.500 -0.165 0.000 1.308 106 K HN 0.690 nan 8.250 nan 0.000 0.470 107 S N 0.172 115.848 115.700 -0.039 0.000 2.528 107 S HA 0.508 4.972 4.470 -0.010 0.000 0.277 107 S C 0.118 174.439 174.600 -0.465 0.000 1.297 107 S CA -0.418 57.512 58.200 -0.450 0.000 1.052 107 S CB 1.147 63.841 63.200 -0.842 0.000 0.917 107 S HN 0.443 nan 8.310 nan 0.000 0.492 108 W N 3.136 123.808 121.300 -1.047 0.000 2.895 108 W HA 0.180 4.834 4.660 -0.011 0.000 0.377 108 W C -0.279 175.675 176.519 -0.942 0.000 1.191 108 W CA -1.062 55.668 57.345 -1.025 0.000 1.179 108 W CB 0.722 29.979 29.460 -0.339 0.000 1.469 108 W HN 0.820 nan 8.180 nan 0.000 0.577 109 W N 1.522 122.245 121.300 -0.962 0.000 2.425 109 W HA -0.138 4.514 4.660 -0.014 0.000 0.277 109 W C 1.490 177.928 176.519 -0.135 0.000 1.231 109 W CA 1.801 58.869 57.345 -0.461 0.000 1.248 109 W CB -1.134 28.026 29.460 -0.501 0.000 1.117 109 W HN 0.300 nan 8.180 nan 0.000 0.568 110 D N 2.018 121.921 120.400 -0.828 0.000 2.117 110 D HA -0.222 4.412 4.640 -0.010 0.000 0.198 110 D C 2.095 178.277 176.300 -0.196 0.000 0.982 110 D CA 2.432 56.056 54.000 -0.625 0.000 0.828 110 D CB -0.989 39.293 40.800 -0.863 0.000 0.967 110 D HN 0.295 nan 8.370 nan 0.000 0.464 111 S N 0.472 116.041 115.700 -0.218 0.000 2.377 111 S HA -0.051 4.413 4.470 -0.010 0.000 0.223 111 S C 2.332 176.954 174.600 0.037 0.000 1.030 111 S CA 0.821 58.987 58.200 -0.058 0.000 0.970 111 S CB -0.738 62.421 63.200 -0.068 0.000 0.830 111 S HN 0.161 nan 8.310 nan 0.000 0.473 112 V N 3.149 123.047 119.914 -0.027 0.000 2.358 112 V HA -0.135 3.979 4.120 -0.010 0.000 0.246 112 V C 2.204 178.395 176.094 0.161 0.000 1.047 112 V CA 2.128 64.462 62.300 0.055 0.000 1.035 112 V CB -0.871 31.001 31.823 0.082 0.000 0.658 112 V HN 0.420 nan 8.190 nan 0.000 0.452 113 D N -0.109 120.434 120.400 0.237 0.000 2.264 113 D HA -0.097 4.537 4.640 -0.010 0.000 0.208 113 D C 2.305 178.769 176.300 0.273 0.000 0.966 113 D CA 1.253 55.450 54.000 0.328 0.000 0.864 113 D CB -0.146 40.966 40.800 0.520 0.000 0.933 113 D HN 0.354 nan 8.370 nan 0.000 0.499 114 S N -0.350 115.490 115.700 0.234 0.000 2.489 114 S HA 0.108 4.572 4.470 -0.010 0.000 0.228 114 S C 1.945 176.737 174.600 0.319 0.000 0.995 114 S CA 0.110 58.459 58.200 0.249 0.000 0.934 114 S CB 0.338 63.667 63.200 0.215 0.000 0.771 114 S HN 0.266 nan 8.310 nan 0.000 0.522 115 I N -0.172 120.551 120.570 0.254 0.000 2.927 115 I HA 0.008 4.172 4.170 -0.010 0.000 0.268 115 I C 1.897 178.194 176.117 0.300 0.000 1.153 115 I CA 0.451 61.910 61.300 0.264 0.000 1.459 115 I CB -0.063 37.961 38.000 0.041 0.000 1.149 115 I HN 0.105 nan 8.210 nan 0.000 0.443 116 V N 1.901 121.941 119.914 0.210 0.000 2.256 116 V HA -0.055 4.059 4.120 -0.010 0.000 0.240 116 V C -0.594 175.623 176.094 0.205 0.000 1.036 116 V CA 1.837 64.257 62.300 0.199 0.000 1.008 116 V CB -1.768 30.153 31.823 0.162 0.000 0.648 116 V HN 0.242 nan 8.190 nan 0.000 0.453 117 P HA -0.104 nan 4.420 nan 0.000 0.220 117 P C 1.582 178.930 177.300 0.079 0.000 1.148 117 P CA 2.025 65.157 63.100 0.053 0.000 0.803 117 P CB -0.191 31.488 31.700 -0.035 0.000 0.782 118 T N -3.804 110.782 114.554 0.054 0.000 2.967 118 T HA 0.028 4.372 4.350 -0.010 0.000 0.238 118 T C 1.635 176.283 174.700 -0.087 0.000 1.024 118 T CA 0.498 62.543 62.100 -0.093 0.000 1.234 118 T CB -1.315 67.365 68.868 -0.313 0.000 0.931 118 T HN -0.118 nan 8.240 nan 0.000 0.417 119 F N 1.744 121.739 119.950 0.076 0.000 2.075 119 F HA 0.198 4.729 4.527 0.008 0.000 0.297 119 F C 2.454 178.284 175.800 0.049 0.000 1.113 119 F CA 0.970 58.999 58.000 0.049 0.000 1.218 119 F CB -0.737 38.279 39.000 0.027 0.000 0.984 119 F HN 0.047 nan 8.300 nan 0.000 0.472 120 L N -0.544 120.842 121.223 0.271 0.000 2.109 120 L HA -0.059 4.275 4.340 -0.010 0.000 0.207 120 L C 2.791 179.850 176.870 0.316 0.000 1.086 120 L CA 1.158 56.109 54.840 0.185 0.000 0.760 120 L CB -1.368 40.878 42.059 0.311 0.000 0.910 120 L HN 0.274 nan 8.230 nan 0.000 0.437 121 G N -0.122 108.917 108.800 0.398 0.000 2.469 121 G HA2 -0.290 3.664 3.960 -0.010 0.000 0.219 121 G HA3 -0.290 3.664 3.960 -0.010 0.000 0.219 121 G C 1.145 176.332 174.900 0.478 0.000 1.150 121 G CA 1.110 46.528 45.100 0.529 0.000 0.763 121 G HN 0.295 nan 8.290 nan 0.000 0.561 122 D N 0.373 120.920 120.400 0.245 0.000 2.123 122 D HA -0.013 4.621 4.640 -0.010 0.000 0.200 122 D C 2.609 178.977 176.300 0.114 0.000 0.976 122 D CA 0.280 54.362 54.000 0.137 0.000 0.831 122 D CB -0.174 40.656 40.800 0.050 0.000 0.974 122 D HN 0.364 nan 8.370 nan 0.000 0.469 123 I N 0.194 120.810 120.570 0.078 0.000 2.163 123 I HA -0.279 3.885 4.170 -0.010 0.000 0.243 123 I C 1.933 178.066 176.117 0.028 0.000 1.085 123 I CA 0.952 62.259 61.300 0.012 0.000 1.347 123 I CB -0.219 37.669 38.000 -0.187 0.000 1.044 123 I HN -0.091 nan 8.210 nan 0.000 0.408 124 F N -0.226 119.851 119.950 0.212 0.000 2.407 124 F HA -0.125 4.397 4.527 -0.009 0.000 0.299 124 F C 2.099 178.012 175.800 0.188 0.000 1.097 124 F CA 0.691 58.804 58.000 0.189 0.000 1.422 124 F CB -0.587 38.495 39.000 0.136 0.000 1.067 124 F HN -0.002 nan 8.300 nan 0.000 0.539 125 L N 0.900 122.308 121.223 0.308 0.000 2.056 125 L HA -0.135 4.199 4.340 -0.010 0.000 0.207 125 L C 2.538 179.409 176.870 0.002 0.000 1.078 125 L CA 2.237 57.134 54.840 0.095 0.000 0.749 125 L CB -1.372 40.669 42.059 -0.029 0.000 0.901 125 L HN 0.133 nan 8.230 nan 0.000 0.433 126 K N -1.749 118.615 120.400 -0.060 0.000 2.305 126 K HA 0.009 4.323 4.320 -0.010 0.000 0.199 126 K C 0.658 176.963 176.600 -0.491 0.000 1.047 126 K CA 1.054 57.162 56.287 -0.298 0.000 0.976 126 K CB -0.556 31.702 32.500 -0.404 0.000 0.765 126 K HN 0.550 nan 8.250 nan 0.000 0.474 127 H N -0.114 119.007 119.070 0.085 0.000 2.379 127 H HA 0.175 4.725 4.556 -0.010 0.000 0.229 127 H C -2.166 173.260 175.328 0.164 0.000 1.423 127 H CA -1.753 54.354 56.048 0.098 0.000 1.375 127 H CB 1.464 31.268 29.762 0.070 0.000 1.592 127 H HN 0.166 nan 8.280 nan 0.000 0.507 128 P HA -0.209 nan 4.420 nan 0.000 0.218 128 P C 1.490 178.877 177.300 0.144 0.000 1.148 128 P CA 1.238 64.441 63.100 0.170 0.000 0.822 128 P CB 0.430 32.186 31.700 0.093 0.000 0.784 129 E N 0.785 121.064 120.200 0.133 0.000 2.333 129 E HA -0.131 4.213 4.350 -0.010 0.000 0.198 129 E C 1.869 178.529 176.600 0.100 0.000 1.007 129 E CA 0.813 57.265 56.400 0.087 0.000 0.845 129 E CB -1.092 28.652 29.700 0.074 0.000 0.766 129 E HN 0.335 nan 8.360 nan 0.000 0.507 130 L N 0.362 121.709 121.223 0.207 0.000 2.492 130 L HA 0.107 4.441 4.340 -0.010 0.000 0.223 130 L C 2.476 179.477 176.870 0.219 0.000 1.132 130 L CA 0.041 55.055 54.840 0.291 0.000 0.850 130 L CB -0.283 42.045 42.059 0.448 0.000 0.966 130 L HN 0.015 nan 8.230 nan 0.000 0.454 131 I N 0.254 120.816 120.570 -0.013 0.000 2.163 131 I HA -0.342 3.822 4.170 -0.010 0.000 0.243 131 I C 2.735 178.661 176.117 -0.319 0.000 1.085 131 I CA 1.917 62.945 61.300 -0.453 0.000 1.347 131 I CB -0.235 37.551 38.000 -0.356 0.000 1.044 131 I HN 0.365 nan 8.210 nan 0.000 0.408 132 S N 0.943 116.536 115.700 -0.179 0.000 2.447 132 S HA -0.045 4.420 4.470 -0.010 0.000 0.233 132 S C 2.026 176.508 174.600 -0.198 0.000 1.006 132 S CA 0.724 58.819 58.200 -0.174 0.000 0.957 132 S CB -0.374 62.744 63.200 -0.137 0.000 0.773 132 S HN 0.410 nan 8.310 nan 0.000 0.507 133 A N -0.527 122.170 122.820 -0.205 0.000 2.119 133 A HA 0.321 4.635 4.320 -0.010 0.000 0.216 133 A C 1.493 178.678 177.584 -0.665 0.000 1.152 133 A CA 0.546 52.363 52.037 -0.367 0.000 0.708 133 A CB -0.385 18.406 19.000 -0.349 0.000 0.805 133 A HN 0.632 nan 8.150 nan 0.000 0.460 134 Y N -2.720 117.314 120.300 -0.442 0.000 2.723 134 Y HA 0.224 4.770 4.550 -0.007 0.000 0.272 134 Y C 1.798 177.015 175.900 -1.138 0.000 1.142 134 Y CA -0.313 57.264 58.100 -0.872 0.000 1.217 134 Y CB 0.063 37.917 38.460 -1.009 0.000 1.391 134 Y HN 0.132 nan 8.280 nan 0.000 0.479 135 I N 1.289 121.452 120.570 -0.679 0.000 2.142 135 I HA -0.136 4.028 4.170 -0.010 0.000 0.240 135 I C -0.847 175.240 176.117 -0.050 0.000 1.078 135 I CA 1.390 62.466 61.300 -0.373 0.000 1.343 135 I CB -1.725 36.123 38.000 -0.253 0.000 1.046 135 I HN 0.055 nan 8.210 nan 0.000 0.405 136 P HA -0.201 nan 4.420 nan 0.000 0.215 136 P C 1.732 179.076 177.300 0.074 0.000 1.153 136 P CA 1.512 64.702 63.100 0.149 0.000 0.853 136 P CB -0.072 31.705 31.700 0.128 0.000 0.788 137 K N -1.172 119.212 120.400 -0.027 0.000 2.063 137 K HA -0.176 4.139 4.320 -0.010 0.000 0.208 137 K C 1.852 178.580 176.600 0.214 0.000 1.048 137 K CA 1.503 57.810 56.287 0.034 0.000 0.928 137 K CB -0.429 32.039 32.500 -0.053 0.000 0.713 137 K HN 0.056 nan 8.250 nan 0.000 0.442 138 W N 1.118 122.470 121.300 0.087 0.000 2.381 138 W HA -0.060 4.592 4.660 -0.012 0.000 0.301 138 W C 1.952 178.502 176.519 0.051 0.000 1.205 138 W CA 0.434 57.831 57.345 0.087 0.000 1.285 138 W CB -0.842 28.681 29.460 0.106 0.000 1.133 138 W HN 0.069 nan 8.180 nan 0.000 0.521 139 I N 0.351 121.080 120.570 0.264 0.000 2.226 139 I HA -0.271 3.893 4.170 -0.010 0.000 0.245 139 I C 2.366 178.528 176.117 0.075 0.000 1.100 139 I CA 1.736 63.105 61.300 0.114 0.000 1.374 139 I CB -0.816 37.190 38.000 0.010 0.000 1.057 139 I HN -0.134 nan 8.210 nan 0.000 0.413 140 A N 0.119 122.994 122.820 0.093 0.000 2.208 140 A HA -0.063 4.251 4.320 -0.010 0.000 0.209 140 A C 2.322 179.952 177.584 0.076 0.000 1.161 140 A CA 1.009 53.086 52.037 0.066 0.000 0.782 140 A CB -0.488 18.552 19.000 0.066 0.000 0.816 140 A HN 0.496 nan 8.150 nan 0.000 0.477 141 S N -0.952 114.816 115.700 0.113 0.000 2.453 141 S HA 0.123 4.587 4.470 -0.010 0.000 0.231 141 S C 1.149 175.794 174.600 0.075 0.000 1.005 141 S CA 1.805 60.073 58.200 0.113 0.000 0.949 141 S CB -0.870 62.430 63.200 0.166 0.000 0.774 141 S HN 1.626 nan 8.310 nan 0.000 0.510 142 D N 0.120 120.551 120.400 0.052 0.000 3.046 142 D HA -0.209 4.425 4.640 -0.010 0.000 0.210 142 D C 0.002 176.318 176.300 0.026 0.000 1.124 142 D CA 1.015 55.031 54.000 0.027 0.000 0.986 142 D CB -2.637 38.179 40.800 0.027 0.000 1.118 142 D HN 0.677 nan 8.370 nan 0.000 0.416 143 N N 0.237 118.963 118.700 0.044 0.000 2.408 143 N HA 0.402 5.136 4.740 -0.010 0.000 0.257 143 N C 1.677 177.169 175.510 -0.031 0.000 1.064 143 N CA 0.128 53.205 53.050 0.044 0.000 0.952 143 N CB 0.831 39.373 38.487 0.091 0.000 1.093 143 N HN 0.849 nan 8.380 nan 0.000 0.490 144 I N 1.011 121.482 120.570 -0.165 0.000 2.567 144 I HA -0.058 4.106 4.170 -0.010 0.000 0.257 144 I C 0.810 176.656 176.117 -0.453 0.000 1.184 144 I CA 0.696 61.782 61.300 -0.357 0.000 1.451 144 I CB -0.185 37.504 38.000 -0.518 0.000 1.089 144 I HN 0.402 nan 8.210 nan 0.000 0.441 145 W N 1.054 122.356 121.300 0.004 0.000 2.523 145 W HA 0.207 4.861 4.660 -0.010 0.000 0.278 145 W C 2.292 178.745 176.519 -0.110 0.000 1.236 145 W CA -0.032 57.289 57.345 -0.039 0.000 1.306 145 W CB -0.321 29.117 29.460 -0.036 0.000 1.101 145 W HN 0.027 nan 8.180 nan 0.000 0.577 146 L N 0.323 121.553 121.223 0.013 0.000 2.141 146 L HA -0.186 4.148 4.340 -0.010 0.000 0.209 146 L C 2.420 179.280 176.870 -0.016 0.000 1.094 146 L CA 1.245 55.959 54.840 -0.211 0.000 0.763 146 L CB -0.725 41.194 42.059 -0.233 0.000 0.908 146 L HN 0.099 nan 8.230 nan 0.000 0.437 147 Q N -0.324 119.494 119.800 0.030 0.000 2.046 147 Q HA -0.225 4.109 4.340 -0.010 0.000 0.200 147 Q C 2.282 178.319 176.000 0.062 0.000 0.975 147 Q CA 1.321 57.160 55.803 0.060 0.000 0.836 147 Q CB -0.137 28.597 28.738 -0.006 0.000 0.896 147 Q HN 0.343 nan 8.270 nan 0.000 0.428 148 R N 0.559 121.074 120.500 0.025 0.000 2.105 148 R HA -0.158 4.176 4.340 -0.010 0.000 0.239 148 R C 2.119 178.491 176.300 0.120 0.000 1.135 148 R CA 1.259 57.403 56.100 0.073 0.000 0.967 148 R CB -0.235 30.128 30.300 0.104 0.000 0.861 148 R HN 0.250 nan 8.270 nan 0.000 0.442 149 A N 0.521 123.399 122.820 0.097 0.000 1.902 149 A HA -0.101 4.213 4.320 -0.010 0.000 0.217 149 A C 2.342 180.127 177.584 0.335 0.000 1.181 149 A CA 1.632 53.735 52.037 0.110 0.000 0.623 149 A CB -0.782 18.087 19.000 -0.218 0.000 0.818 149 A HN 0.532 nan 8.150 nan 0.000 0.443 150 A N -0.127 122.930 122.820 0.395 0.000 1.933 150 A HA -0.057 4.257 4.320 -0.010 0.000 0.218 150 A C 2.103 179.905 177.584 0.363 0.000 1.175 150 A CA 1.493 53.824 52.037 0.489 0.000 0.628 150 A CB -0.562 18.668 19.000 0.382 0.000 0.814 150 A HN 0.501 nan 8.150 nan 0.000 0.444 151 I N -0.712 119.965 120.570 0.178 0.000 2.252 151 I HA -0.183 3.981 4.170 -0.010 0.000 0.245 151 I C 1.798 177.876 176.117 -0.065 0.000 1.102 151 I CA 1.085 62.409 61.300 0.040 0.000 1.385 151 I CB -0.133 37.879 38.000 0.020 0.000 1.064 151 I HN 0.234 nan 8.210 nan 0.000 0.414 152 L N -0.104 121.111 121.223 -0.012 0.000 2.607 152 L HA 0.032 4.366 4.340 -0.010 0.000 0.228 152 L C 2.152 178.927 176.870 -0.158 0.000 1.123 152 L CA -0.020 54.724 54.840 -0.161 0.000 0.890 152 L CB -0.281 41.696 42.059 -0.135 0.000 1.103 152 L HN 0.262 nan 8.230 nan 0.000 0.468 153 F N 0.263 120.160 119.950 -0.089 0.000 2.269 153 F HA -0.131 4.389 4.527 -0.012 0.000 0.301 153 F C 1.918 177.495 175.800 -0.371 0.000 1.082 153 F CA 0.926 58.895 58.000 -0.053 0.000 1.360 153 F CB -0.501 38.612 39.000 0.189 0.000 1.041 153 F HN 0.041 nan 8.300 nan 0.000 0.512 154 Q N 0.648 119.635 119.800 -1.356 0.000 2.320 154 Q HA 0.111 4.445 4.340 -0.010 0.000 0.201 154 Q C 1.860 177.291 176.000 -0.948 0.000 0.910 154 Q CA -0.022 54.743 55.803 -1.729 0.000 0.946 154 Q CB 0.142 27.956 28.738 -1.539 0.000 1.062 154 Q HN 0.517 nan 8.270 nan 0.000 0.503 155 L N 1.085 121.939 121.223 -0.615 0.000 2.043 155 L HA -0.218 4.116 4.340 -0.010 0.000 0.212 155 L C 1.359 178.071 176.870 -0.263 0.000 1.075 155 L CA 1.860 56.426 54.840 -0.457 0.000 0.752 155 L CB 0.081 41.805 42.059 -0.559 0.000 0.891 155 L HN -0.049 nan 8.230 nan 0.000 0.432 156 K N -1.341 118.969 120.400 -0.149 0.000 2.410 156 K HA 0.053 4.367 4.320 -0.010 0.000 0.200 156 K C 1.450 178.151 176.600 0.170 0.000 1.023 156 K CA 0.067 56.366 56.287 0.020 0.000 1.149 156 K CB -0.174 32.354 32.500 0.047 0.000 0.859 156 K HN 0.312 nan 8.250 nan 0.000 0.514 157 Y N 1.595 121.845 120.300 -0.084 0.000 2.421 157 Y HA -0.132 4.410 4.550 -0.014 0.000 0.292 157 Y C 1.167 177.061 175.900 -0.008 0.000 1.136 157 Y CA -0.104 57.957 58.100 -0.064 0.000 1.255 157 Y CB -0.193 38.187 38.460 -0.133 0.000 0.991 157 Y HN 0.100 nan 8.280 nan 0.000 0.552 158 K N -0.917 119.601 120.400 0.197 0.000 1.721 158 K HA -0.431 3.883 4.320 -0.010 0.000 0.121 158 K C 1.334 178.067 176.600 0.222 0.000 1.152 158 K CA 2.071 58.473 56.287 0.191 0.000 0.360 158 K CB -1.245 31.320 32.500 0.107 0.000 0.626 158 K HN 0.219 nan 8.250 nan 0.000 0.878 159 Q N 1.089 120.967 119.800 0.130 0.000 2.488 159 Q HA -0.059 4.275 4.340 -0.010 0.000 0.211 159 Q C 1.277 177.322 176.000 0.074 0.000 0.967 159 Q CA 0.947 56.817 55.803 0.112 0.000 0.926 159 Q CB 0.030 28.803 28.738 0.059 0.000 0.992 159 Q HN 0.236 nan 8.270 nan 0.000 0.506 160 K N -0.118 120.306 120.400 0.041 0.000 2.487 160 K HA 0.038 4.352 4.320 -0.010 0.000 0.192 160 K C 0.375 176.994 176.600 0.032 0.000 1.027 160 K CA -0.200 56.066 56.287 -0.037 0.000 1.054 160 K CB 0.075 32.440 32.500 -0.225 0.000 0.824 160 K HN 0.113 nan 8.250 nan 0.000 0.510 161 M N 2.495 122.137 119.600 0.070 0.000 2.290 161 M HA -0.079 4.395 4.480 -0.010 0.000 0.356 161 M C -0.255 175.964 176.300 -0.135 0.000 1.448 161 M CA 0.305 55.548 55.300 -0.094 0.000 0.993 161 M CB 0.300 32.599 32.600 -0.500 0.000 1.934 161 M HN -0.122 nan 8.290 nan 0.000 0.461 162 D N 4.758 125.075 120.400 -0.138 0.000 2.453 162 D HA 0.086 4.720 4.640 -0.010 0.000 0.223 162 D C 0.459 176.603 176.300 -0.260 0.000 1.183 162 D CA 0.185 54.111 54.000 -0.124 0.000 0.933 162 D CB 0.328 41.104 40.800 -0.040 0.000 1.038 162 D HN 0.783 nan 8.370 nan 0.000 0.513 163 E N 2.083 122.116 120.200 -0.279 0.000 2.058 163 E HA -0.209 4.135 4.350 -0.010 0.000 0.194 163 E C 1.298 177.671 176.600 -0.378 0.000 0.997 163 E CA 1.106 57.221 56.400 -0.476 0.000 0.801 163 E CB 0.284 29.853 29.700 -0.219 0.000 0.746 163 E HN 0.611 nan 8.360 nan 0.000 0.450 164 E N 0.594 120.742 120.200 -0.087 0.000 2.085 164 E HA -0.215 4.129 4.350 -0.010 0.000 0.194 164 E C 2.136 178.770 176.600 0.057 0.000 0.994 164 E CA 0.830 57.260 56.400 0.050 0.000 0.801 164 E CB -0.088 29.642 29.700 0.051 0.000 0.743 164 E HN 0.091 nan 8.360 nan 0.000 0.453 165 L N 0.811 122.027 121.223 -0.012 0.000 2.027 165 L HA -0.141 4.193 4.340 -0.010 0.000 0.206 165 L C 2.215 179.121 176.870 0.061 0.000 1.074 165 L CA 1.254 56.136 54.840 0.070 0.000 0.745 165 L CB -0.477 41.606 42.059 0.041 0.000 0.898 165 L HN 0.138 nan 8.230 nan 0.000 0.433 166 L N -1.074 120.024 121.223 -0.207 0.000 2.013 166 L HA -0.239 4.095 4.340 -0.010 0.000 0.212 166 L C 2.231 178.975 176.870 -0.210 0.000 1.073 166 L CA 2.015 56.646 54.840 -0.348 0.000 0.753 166 L CB -0.817 40.810 42.059 -0.720 0.000 0.890 166 L HN 0.223 nan 8.230 nan 0.000 0.432 167 F N -1.902 117.975 119.950 -0.122 0.000 2.234 167 F HA -0.139 4.384 4.527 -0.008 0.000 0.299 167 F C 2.191 178.019 175.800 0.048 0.000 1.087 167 F CA 0.806 58.712 58.000 -0.157 0.000 1.340 167 F CB -1.423 37.483 39.000 -0.157 0.000 1.031 167 F HN 0.304 nan 8.300 nan 0.000 0.500 168 W N 1.234 122.611 121.300 0.128 0.000 2.355 168 W HA -0.187 4.466 4.660 -0.011 0.000 0.309 168 W C 2.183 178.754 176.519 0.087 0.000 1.206 168 W CA 1.916 59.320 57.345 0.098 0.000 1.284 168 W CB -0.588 28.906 29.460 0.056 0.000 1.145 168 W HN -0.013 nan 8.180 nan 0.000 0.502 169 I N 0.306 120.881 120.570 0.008 0.000 2.163 169 I HA -0.357 3.807 4.170 -0.010 0.000 0.243 169 I C 2.406 178.417 176.117 -0.176 0.000 1.085 169 I CA 1.757 62.933 61.300 -0.207 0.000 1.347 169 I CB -0.698 37.318 38.000 0.027 0.000 1.044 169 I HN -0.020 nan 8.210 nan 0.000 0.408 170 I N 0.644 121.190 120.570 -0.040 0.000 2.226 170 I HA -0.220 3.944 4.170 -0.010 0.000 0.245 170 I C 2.704 178.867 176.117 0.076 0.000 1.100 170 I CA 1.610 62.932 61.300 0.037 0.000 1.374 170 I CB -0.983 37.079 38.000 0.104 0.000 1.057 170 I HN 0.284 nan 8.210 nan 0.000 0.413 171 G N 0.172 109.016 108.800 0.074 0.000 2.469 171 G HA2 -0.252 3.702 3.960 -0.010 0.000 0.220 171 G HA3 -0.252 3.702 3.960 -0.010 0.000 0.220 171 G C 1.571 176.508 174.900 0.061 0.000 1.136 171 G CA 0.469 45.623 45.100 0.091 0.000 0.759 171 G HN 0.306 nan 8.290 nan 0.000 0.562 172 Q N -0.323 119.342 119.800 -0.225 0.000 2.224 172 Q HA 0.107 4.441 4.340 -0.010 0.000 0.203 172 Q C 2.240 178.146 176.000 -0.158 0.000 0.970 172 Q CA 0.743 56.377 55.803 -0.282 0.000 0.865 172 Q CB -0.003 28.386 28.738 -0.581 0.000 0.922 172 Q HN 0.524 nan 8.270 nan 0.000 0.445 173 L N -0.289 120.872 121.223 -0.104 0.000 2.808 173 L HA 0.102 4.436 4.340 -0.010 0.000 0.246 173 L C 1.572 178.399 176.870 -0.072 0.000 1.153 173 L CA -0.049 54.735 54.840 -0.093 0.000 0.956 173 L CB -0.074 41.944 42.059 -0.068 0.000 1.270 173 L HN 0.232 nan 8.230 nan 0.000 0.528 174 H N -2.395 116.646 119.070 -0.049 0.000 2.489 174 H HA -0.002 4.548 4.556 -0.010 0.000 0.293 174 H C 1.726 177.030 175.328 -0.040 0.000 1.066 174 H CA 1.391 57.421 56.048 -0.030 0.000 1.305 174 H CB -0.141 29.610 29.762 -0.020 0.000 1.386 174 H HN 0.090 nan 8.280 nan 0.000 0.551 175 S N -0.265 115.058 115.700 -0.629 0.000 2.575 175 S HA 0.036 4.500 4.470 -0.010 0.000 0.215 175 S C 0.705 175.184 174.600 -0.201 0.000 0.966 175 S CA 0.156 58.103 58.200 -0.422 0.000 0.911 175 S CB 0.034 62.939 63.200 -0.493 0.000 0.780 175 S HN 0.534 nan 8.310 nan 0.000 0.514 176 S N 1.783 117.387 115.700 -0.159 0.000 2.546 176 S HA 0.056 4.520 4.470 -0.010 0.000 0.290 176 S C 0.816 175.371 174.600 -0.075 0.000 1.290 176 S CA -0.048 58.090 58.200 -0.102 0.000 1.069 176 S CB 0.350 63.497 63.200 -0.088 0.000 0.846 176 S HN 0.358 nan 8.310 nan 0.000 0.495 177 K N 2.492 122.858 120.400 -0.057 0.000 2.404 177 K HA 0.152 4.466 4.320 -0.010 0.000 0.194 177 K C -0.056 176.532 176.600 -0.020 0.000 1.023 177 K CA 0.004 56.270 56.287 -0.035 0.000 1.094 177 K CB 0.247 32.732 32.500 -0.025 0.000 0.841 177 K HN 0.530 nan 8.250 nan 0.000 0.523 178 E N 0.845 121.024 120.200 -0.036 0.000 2.223 178 E HA -0.024 4.320 4.350 -0.010 0.000 0.282 178 E C 0.368 176.947 176.600 -0.034 0.000 1.046 178 E CA -0.131 56.253 56.400 -0.027 0.000 0.857 178 E CB 0.559 30.219 29.700 -0.067 0.000 1.055 178 E HN 0.051 nan 8.360 nan 0.000 0.409 179 F N 3.568 123.399 119.950 -0.199 0.000 2.063 179 F HA -0.306 4.215 4.527 -0.010 0.000 0.298 179 F C 1.396 176.990 175.800 -0.343 0.000 1.105 179 F CA 1.757 59.567 58.000 -0.318 0.000 1.215 179 F CB -0.113 38.593 39.000 -0.491 0.000 0.972 179 F HN 0.440 nan 8.300 nan 0.000 0.483 180 F N -0.266 119.596 119.950 -0.146 0.000 2.502 180 F HA -0.107 4.415 4.527 -0.009 0.000 0.298 180 F C 2.149 177.793 175.800 -0.261 0.000 1.111 180 F CA 0.349 58.178 58.000 -0.286 0.000 1.445 180 F CB -0.576 38.236 39.000 -0.314 0.000 1.081 180 F HN -0.007 nan 8.300 nan 0.000 0.558 181 I N -0.394 120.124 120.570 -0.086 0.000 2.333 181 I HA -0.186 3.979 4.170 -0.010 0.000 0.246 181 I C 2.163 178.229 176.117 -0.085 0.000 1.106 181 I CA 1.153 62.407 61.300 -0.076 0.000 1.411 181 I CB -1.380 36.570 38.000 -0.084 0.000 1.082 181 I HN 0.199 nan 8.210 nan 0.000 0.420 182 Q N 0.526 120.240 119.800 -0.143 0.000 2.084 182 Q HA -0.189 4.145 4.340 -0.010 0.000 0.202 182 Q C 2.160 178.052 176.000 -0.181 0.000 0.978 182 Q CA 1.225 56.939 55.803 -0.148 0.000 0.844 182 Q CB -0.022 28.616 28.738 -0.168 0.000 0.898 182 Q HN 0.336 nan 8.270 nan 0.000 0.426 183 K N 0.373 120.584 120.400 -0.315 0.000 2.097 183 K HA -0.079 4.236 4.320 -0.010 0.000 0.206 183 K C 2.015 178.611 176.600 -0.007 0.000 1.049 183 K CA 1.196 57.325 56.287 -0.263 0.000 0.933 183 K CB -0.350 31.883 32.500 -0.445 0.000 0.717 183 K HN 0.182 nan 8.250 nan 0.000 0.442 184 A N 1.377 124.233 122.820 0.059 0.000 1.898 184 A HA -0.106 4.208 4.320 -0.010 0.000 0.216 184 A C 2.272 179.930 177.584 0.124 0.000 1.181 184 A CA 1.127 53.273 52.037 0.182 0.000 0.620 184 A CB -0.513 18.566 19.000 0.131 0.000 0.819 184 A HN 0.184 nan 8.150 nan 0.000 0.442 185 I N -0.390 120.213 120.570 0.056 0.000 2.226 185 I HA -0.194 3.970 4.170 -0.010 0.000 0.245 185 I C 2.717 178.883 176.117 0.082 0.000 1.100 185 I CA 1.125 62.457 61.300 0.053 0.000 1.374 185 I CB -0.652 37.376 38.000 0.046 0.000 1.057 185 I HN 0.403 nan 8.210 nan 0.000 0.413 186 G N 0.208 109.050 108.800 0.069 0.000 2.418 186 G HA2 -0.297 3.657 3.960 -0.010 0.000 0.217 186 G HA3 -0.297 3.657 3.960 -0.010 0.000 0.217 186 G C 1.389 176.393 174.900 0.174 0.000 1.158 186 G CA 0.435 45.583 45.100 0.079 0.000 0.771 186 G HN 0.413 nan 8.290 nan 0.000 0.545 187 W N 0.893 122.176 121.300 -0.027 0.000 2.354 187 W HA -0.039 4.612 4.660 -0.015 0.000 0.315 187 W C 2.516 179.047 176.519 0.020 0.000 1.206 187 W CA 1.193 58.536 57.345 -0.004 0.000 1.290 187 W CB -0.925 28.529 29.460 -0.011 0.000 1.152 187 W HN 0.083 nan 8.180 nan 0.000 0.489 188 V N 1.124 121.076 119.914 0.063 0.000 2.407 188 V HA -0.251 3.863 4.120 -0.010 0.000 0.248 188 V C 2.381 178.485 176.094 0.017 0.000 1.055 188 V CA 2.085 64.309 62.300 -0.125 0.000 1.049 188 V CB -0.546 31.157 31.823 -0.199 0.000 0.662 188 V HN 0.165 nan 8.190 nan 0.000 0.455 189 L N -0.325 120.954 121.223 0.094 0.000 2.056 189 L HA -0.133 4.201 4.340 -0.010 0.000 0.207 189 L C 2.721 179.707 176.870 0.193 0.000 1.078 189 L CA 2.078 57.016 54.840 0.163 0.000 0.749 189 L CB -0.631 41.531 42.059 0.170 0.000 0.901 189 L HN 0.299 nan 8.230 nan 0.000 0.433 190 R N 0.395 121.010 120.500 0.191 0.000 2.081 190 R HA -0.242 4.092 4.340 -0.010 0.000 0.235 190 R C 2.211 178.644 176.300 0.222 0.000 1.131 190 R CA 1.869 58.093 56.100 0.208 0.000 0.960 190 R CB -0.065 30.364 30.300 0.214 0.000 0.856 190 R HN 0.197 nan 8.270 nan 0.000 0.436 191 E N -0.306 120.026 120.200 0.221 0.000 2.047 191 E HA -0.227 4.117 4.350 -0.010 0.000 0.191 191 E C 1.668 178.366 176.600 0.162 0.000 0.987 191 E CA 1.336 57.841 56.400 0.173 0.000 0.799 191 E CB -0.482 29.255 29.700 0.061 0.000 0.752 191 E HN 0.451 nan 8.360 nan 0.000 0.449 192 Y N 0.345 120.652 120.300 0.011 0.000 2.333 192 Y HA -0.016 4.527 4.550 -0.012 0.000 0.290 192 Y C 1.939 177.874 175.900 0.058 0.000 1.144 192 Y CA 1.165 59.266 58.100 0.002 0.000 1.228 192 Y CB -0.646 37.785 38.460 -0.049 0.000 0.985 192 Y HN 0.140 nan 8.280 nan 0.000 0.542 193 A N -0.055 122.788 122.820 0.039 0.000 2.121 193 A HA -0.147 4.167 4.320 -0.010 0.000 0.218 193 A C 2.166 179.744 177.584 -0.009 0.000 1.154 193 A CA 1.309 53.351 52.037 0.008 0.000 0.679 193 A CB -0.486 18.594 19.000 0.134 0.000 0.795 193 A HN 0.491 nan 8.150 nan 0.000 0.458 194 K N -0.872 119.537 120.400 0.015 0.000 2.280 194 K HA -0.064 4.250 4.320 -0.010 0.000 0.202 194 K C 1.549 178.123 176.600 -0.044 0.000 1.047 194 K CA 1.623 57.919 56.287 0.015 0.000 0.942 194 K CB -0.099 32.431 32.500 0.049 0.000 0.739 194 K HN 0.462 nan 8.250 nan 0.000 0.457 195 T N -0.783 113.686 114.554 -0.141 0.000 3.045 195 T HA -0.058 4.286 4.350 -0.010 0.000 0.239 195 T C 0.508 175.056 174.700 -0.253 0.000 1.008 195 T CA 0.449 62.439 62.100 -0.184 0.000 1.143 195 T CB 0.173 68.919 68.868 -0.203 0.000 0.894 195 T HN 0.055 nan 8.240 nan 0.000 0.451 196 N N 1.977 120.403 118.700 -0.457 0.000 2.750 196 N HA 0.221 4.955 4.740 -0.010 0.000 0.253 196 N C -2.349 173.075 175.510 -0.144 0.000 1.408 196 N CA -1.248 51.617 53.050 -0.309 0.000 0.780 196 N CB 1.516 39.762 38.487 -0.401 0.000 1.191 196 N HN 0.201 nan 8.380 nan 0.000 0.511 197 P HA -0.052 nan 4.420 nan 0.000 0.217 197 P C 0.709 178.140 177.300 0.218 0.000 1.150 197 P CA 1.054 64.230 63.100 0.126 0.000 0.832 197 P CB 0.369 32.172 31.700 0.171 0.000 0.787 198 D N -0.055 120.471 120.400 0.209 0.000 2.104 198 D HA -0.127 4.507 4.640 -0.010 0.000 0.194 198 D C 2.072 178.511 176.300 0.231 0.000 0.994 198 D CA 0.852 55.002 54.000 0.251 0.000 0.830 198 D CB -1.067 39.846 40.800 0.187 0.000 0.959 198 D HN -0.050 nan 8.370 nan 0.000 0.452 199 V N 0.098 120.135 119.914 0.204 0.000 2.515 199 V HA -0.169 3.945 4.120 -0.010 0.000 0.250 199 V C 2.225 178.496 176.094 0.294 0.000 1.058 199 V CA 1.122 63.575 62.300 0.254 0.000 1.064 199 V CB -0.037 31.982 31.823 0.328 0.000 0.675 199 V HN 0.022 nan 8.190 nan 0.000 0.461 200 V N -0.416 119.673 119.914 0.291 0.000 2.379 200 V HA -0.231 3.884 4.120 -0.010 0.000 0.245 200 V C 2.123 178.340 176.094 0.204 0.000 1.044 200 V CA 2.351 64.829 62.300 0.297 0.000 1.036 200 V CB -0.838 31.144 31.823 0.265 0.000 0.664 200 V HN 0.816 nan 8.190 nan 0.000 0.453 201 W N 1.471 122.736 121.300 -0.058 0.000 2.335 201 W HA -0.192 4.462 4.660 -0.011 0.000 0.311 201 W C 2.345 178.772 176.519 -0.153 0.000 1.213 201 W CA 2.127 59.329 57.345 -0.239 0.000 1.274 201 W CB -0.048 29.025 29.460 -0.645 0.000 1.148 201 W HN 0.334 nan 8.180 nan 0.000 0.498 202 E N -0.260 119.967 120.200 0.046 0.000 2.110 202 E HA -0.257 4.088 4.350 -0.010 0.000 0.193 202 E C 1.726 178.235 176.600 -0.152 0.000 0.988 202 E CA 1.477 57.847 56.400 -0.051 0.000 0.804 202 E CB -1.461 28.272 29.700 0.056 0.000 0.745 202 E HN 0.488 nan 8.360 nan 0.000 0.458 203 Y N 1.905 122.071 120.300 -0.224 0.000 2.145 203 Y HA -0.222 4.323 4.550 -0.008 0.000 0.286 203 Y C 2.354 178.075 175.900 -0.299 0.000 1.145 203 Y CA 1.333 59.224 58.100 -0.349 0.000 1.148 203 Y CB -0.269 37.880 38.460 -0.518 0.000 0.981 203 Y HN -0.184 nan 8.280 nan 0.000 0.507 204 V N 0.629 120.419 119.914 -0.207 0.000 2.343 204 V HA -0.310 3.804 4.120 -0.010 0.000 0.247 204 V C 2.318 178.146 176.094 -0.443 0.000 1.051 204 V CA 2.109 64.227 62.300 -0.304 0.000 1.036 204 V CB -0.636 31.038 31.823 -0.249 0.000 0.654 204 V HN 0.447 nan 8.190 nan 0.000 0.451 205 Q N 0.056 119.538 119.800 -0.530 0.000 2.167 205 Q HA -0.112 4.223 4.340 -0.010 0.000 0.202 205 Q C 1.534 177.323 176.000 -0.352 0.000 0.970 205 Q CA 1.485 56.997 55.803 -0.484 0.000 0.855 205 Q CB -0.378 28.035 28.738 -0.541 0.000 0.911 205 Q HN 0.771 nan 8.270 nan 0.000 0.438 206 N N -0.103 118.376 118.700 -0.368 0.000 2.187 206 N HA 0.087 4.821 4.740 -0.010 0.000 0.212 206 N C -0.415 174.864 175.510 -0.386 0.000 1.152 206 N CA -0.101 52.760 53.050 -0.314 0.000 0.872 206 N CB 0.599 38.938 38.487 -0.247 0.000 1.025 206 N HN 0.066 nan 8.380 nan 0.000 0.514 207 N N 0.735 119.120 118.700 -0.525 0.000 2.262 207 N HA 0.100 4.834 4.740 -0.010 0.000 0.295 207 N C -1.215 174.026 175.510 -0.447 0.000 1.161 207 N CA -0.494 52.207 53.050 -0.583 0.000 0.767 207 N CB 2.228 40.099 38.487 -1.026 0.000 1.499 207 N HN 0.098 nan 8.380 nan 0.000 0.476 208 E N 1.837 121.801 120.200 -0.393 0.000 2.324 208 E HA 0.309 4.654 4.350 -0.010 0.000 0.271 208 E C -1.023 175.475 176.600 -0.170 0.000 1.028 208 E CA 0.117 56.362 56.400 -0.259 0.000 0.890 208 E CB 0.449 30.012 29.700 -0.227 0.000 1.004 208 E HN 0.344 nan 8.360 nan 0.000 0.431 209 L N 2.580 123.761 121.223 -0.071 0.000 2.479 209 L HA 0.583 4.917 4.340 -0.010 0.000 0.255 209 L C -0.455 176.414 176.870 -0.001 0.000 1.026 209 L CA -1.377 53.468 54.840 0.008 0.000 0.842 209 L CB 1.699 43.749 42.059 -0.015 0.000 1.444 209 L HN 0.596 nan 8.230 nan 0.000 0.409 210 A N 1.035 123.858 122.820 0.005 0.000 2.483 210 A HA 0.349 4.663 4.320 -0.010 0.000 0.238 210 A C -1.863 175.701 177.584 -0.032 0.000 1.070 210 A CA -0.752 51.275 52.037 -0.016 0.000 0.770 210 A CB -0.163 18.822 19.000 -0.024 0.000 1.008 210 A HN 0.604 nan 8.150 nan 0.000 0.497 211 P HA -0.191 nan 4.420 nan 0.000 0.216 211 P C 1.662 178.939 177.300 -0.040 0.000 1.150 211 P CA 0.778 63.854 63.100 -0.040 0.000 0.843 211 P CB 0.042 31.723 31.700 -0.031 0.000 0.787 212 L N -0.747 120.454 121.223 -0.037 0.000 2.012 212 L HA -0.206 4.128 4.340 -0.010 0.000 0.210 212 L C 2.093 178.926 176.870 -0.062 0.000 1.073 212 L CA 2.013 56.823 54.840 -0.049 0.000 0.748 212 L CB -0.744 41.279 42.059 -0.061 0.000 0.891 212 L HN 0.012 nan 8.230 nan 0.000 0.431 213 S N -0.279 115.388 115.700 -0.055 0.000 2.382 213 S HA -0.175 4.289 4.470 -0.010 0.000 0.228 213 S C 1.784 176.371 174.600 -0.022 0.000 1.027 213 S CA 1.239 59.417 58.200 -0.036 0.000 0.991 213 S CB -0.088 63.106 63.200 -0.011 0.000 0.823 213 S HN 0.425 nan 8.310 nan 0.000 0.469 214 K N 1.033 121.409 120.400 -0.040 0.000 2.057 214 K HA -0.073 4.242 4.320 -0.010 0.000 0.206 214 K C 2.399 178.970 176.600 -0.049 0.000 1.050 214 K CA 0.958 57.210 56.287 -0.060 0.000 0.935 214 K CB -0.198 32.242 32.500 -0.100 0.000 0.715 214 K HN 0.232 nan 8.250 nan 0.000 0.439 215 R N 1.464 121.938 120.500 -0.043 0.000 2.083 215 R HA -0.154 4.180 4.340 -0.010 0.000 0.237 215 R C 1.997 178.275 176.300 -0.036 0.000 1.137 215 R CA 1.497 57.577 56.100 -0.033 0.000 0.951 215 R CB 0.061 30.342 30.300 -0.032 0.000 0.851 215 R HN 0.111 nan 8.270 nan 0.000 0.434 216 E N 0.261 120.436 120.200 -0.043 0.000 2.072 216 E HA -0.152 4.192 4.350 -0.010 0.000 0.191 216 E C 1.906 178.500 176.600 -0.011 0.000 0.985 216 E CA 1.250 57.620 56.400 -0.049 0.000 0.801 216 E CB -0.230 29.437 29.700 -0.055 0.000 0.750 216 E HN 0.494 nan 8.360 nan 0.000 0.452 217 A N 1.674 124.507 122.820 0.021 0.000 1.933 217 A HA -0.135 4.179 4.320 -0.010 0.000 0.218 217 A C 2.167 179.801 177.584 0.085 0.000 1.175 217 A CA 1.474 53.553 52.037 0.070 0.000 0.628 217 A CB -0.583 18.464 19.000 0.079 0.000 0.814 217 A HN 0.379 nan 8.150 nan 0.000 0.444 218 I N -2.749 117.861 120.570 0.067 0.000 3.976 218 I HA 0.153 4.317 4.170 -0.010 0.000 0.337 218 I C 1.485 177.670 176.117 0.113 0.000 1.359 218 I CA 0.532 61.922 61.300 0.151 0.000 1.098 218 I CB -0.061 38.065 38.000 0.210 0.000 1.027 218 I HN 0.293 nan 8.210 nan 0.000 0.394 219 K N 0.983 121.368 120.400 -0.025 0.000 2.211 219 K HA -0.173 4.141 4.320 -0.010 0.000 0.204 219 K C 0.939 177.476 176.600 -0.105 0.000 1.047 219 K CA 1.887 58.099 56.287 -0.124 0.000 0.935 219 K CB -0.652 31.681 32.500 -0.277 0.000 0.728 219 K HN 0.555 nan 8.250 nan 0.000 0.452 220 H N 0.094 119.229 119.070 0.108 0.000 2.622 220 H HA 0.242 4.792 4.556 -0.010 0.000 0.269 220 H C 1.682 177.072 175.328 0.105 0.000 0.977 220 H CA 0.348 56.451 56.048 0.092 0.000 1.179 220 H CB 0.431 30.241 29.762 0.081 0.000 1.458 220 H HN 0.335 nan 8.280 nan 0.000 0.531 221 I N -1.006 119.709 120.570 0.243 0.000 4.181 221 I HA 0.103 4.267 4.170 -0.010 0.000 0.331 221 I C 1.763 178.015 176.117 0.225 0.000 1.312 221 I CA -0.072 61.371 61.300 0.239 0.000 1.146 221 I CB 0.191 38.376 38.000 0.309 0.000 1.074 221 I HN 0.002 nan 8.210 nan 0.000 0.402 222 K N 2.010 122.553 120.400 0.238 0.000 2.211 222 K HA -0.178 4.136 4.320 -0.010 0.000 0.204 222 K C 1.844 178.506 176.600 0.104 0.000 1.047 222 K CA 1.479 57.908 56.287 0.237 0.000 0.935 222 K CB -0.500 32.191 32.500 0.319 0.000 0.728 222 K HN 0.497 nan 8.250 nan 0.000 0.452 223 Q N 1.141 120.988 119.800 0.078 0.000 2.515 223 Q HA -0.068 4.266 4.340 -0.010 0.000 0.212 223 Q C 0.293 176.254 176.000 -0.065 0.000 0.970 223 Q CA 1.079 56.894 55.803 0.020 0.000 0.941 223 Q CB -0.226 28.529 28.738 0.028 0.000 0.998 223 Q HN 0.392 nan 8.270 nan 0.000 0.518 224 N N -0.461 118.160 118.700 -0.130 0.000 2.236 224 N HA 0.148 4.882 4.740 -0.010 0.000 0.196 224 N C -0.654 174.397 175.510 -0.766 0.000 1.114 224 N CA 0.141 52.952 53.050 -0.399 0.000 0.859 224 N CB 0.371 38.577 38.487 -0.469 0.000 0.982 224 N HN 0.239 nan 8.380 nan 0.000 0.493 225 Y N 0.000 120.039 120.300 -0.435 0.000 2.660 225 Y HA 0.000 4.544 4.550 -0.011 0.000 0.201 225 Y CA 0.000 57.792 58.100 -0.513 0.000 1.940 225 Y CB 0.000 37.684 38.460 -1.293 0.000 1.050 225 Y HN 0.000 nan 8.280 nan 0.000 0.758