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 3iip_1_E DATA FIRST_RESID 1 DATA SEQUENCE ALAKRIDAAL IVKDGRVVEG SNFENLRDSG DPVELGKFYS EIGIDELSFW DATA SEQUENCE DITAXXXKRK TMLELVEKVA EQIDIPFTVG GGIHDFETAS ELILRGADKV DATA SEQUENCE EINTAAVENP SLITQIAQTF GSQAVVVYIA AKRVDGEFMV FTYSGTKNTG DATA SEQUENCE ILLRDWVVEV EKRGAGEIVL GSIDRLGTKS GYDTEMIRFV RPLTTLPIIA DATA SEQUENCE HRGAGKMEHF LEAFLAGADA AKADSVFHFR EIDVRELKEY LKKHGVNVRL 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.559 177.584 -0.042 0.000 1.274 1 A CA 0.000 52.013 52.037 -0.040 0.000 0.836 1 A CB 0.000 18.970 19.000 -0.050 0.000 0.831 2 L N 1.060 122.257 121.223 -0.043 0.000 2.884 2 L HA -0.034 4.313 4.340 0.011 0.000 0.294 2 L C 1.218 178.042 176.870 -0.077 0.000 1.164 2 L CA 1.394 56.202 54.840 -0.053 0.000 0.918 2 L CB -1.520 40.511 42.059 -0.046 0.000 1.281 2 L HN 1.057 nan 8.230 nan 0.000 0.478 3 A N 6.566 129.341 122.820 -0.076 0.000 2.401 3 A HA 0.339 4.666 4.320 0.011 0.000 0.259 3 A C 0.465 177.965 177.584 -0.140 0.000 1.103 3 A CA -0.666 51.309 52.037 -0.103 0.000 0.789 3 A CB 0.384 19.338 19.000 -0.077 0.000 1.035 3 A HN 0.574 nan 8.150 nan 0.000 0.491 4 K N 2.080 122.330 120.400 -0.249 0.000 2.368 4 K HA 0.223 4.550 4.320 0.011 0.000 0.282 4 K C -0.048 176.431 176.600 -0.201 0.000 1.035 4 K CA 0.326 56.370 56.287 -0.404 0.000 0.973 4 K CB 0.643 32.507 32.500 -1.061 0.000 0.957 4 K HN 0.689 nan 8.250 nan 0.000 0.474 5 R N 2.062 122.553 120.500 -0.015 0.000 2.532 5 R HA 0.447 4.794 4.340 0.011 0.000 0.295 5 R C -0.141 176.311 176.300 0.254 0.000 0.968 5 R CA -0.919 55.234 56.100 0.089 0.000 0.916 5 R CB 1.086 31.426 30.300 0.066 0.000 1.124 5 R HN 0.339 nan 8.270 nan 0.000 0.463 6 I N 2.761 123.443 120.570 0.187 0.000 2.328 6 I HA 0.225 4.402 4.170 0.011 0.000 0.287 6 I C -0.518 175.669 176.117 0.117 0.000 1.012 6 I CA -0.745 60.687 61.300 0.221 0.000 1.195 6 I CB 1.024 39.086 38.000 0.104 0.000 1.350 6 I HN 0.443 nan 8.210 nan 0.000 0.464 7 D N 5.004 125.498 120.400 0.157 0.000 2.193 7 D HA 0.576 5.223 4.640 0.011 0.000 0.244 7 D C 0.043 176.398 176.300 0.091 0.000 1.064 7 D CA -0.133 53.911 54.000 0.073 0.000 0.845 7 D CB 2.008 42.840 40.800 0.053 0.000 1.148 7 D HN 0.603 nan 8.370 nan 0.000 0.464 8 A N 1.692 124.483 122.820 -0.048 0.000 2.260 8 A HA 0.671 4.997 4.320 0.011 0.000 0.308 8 A C -0.096 177.454 177.584 -0.057 0.000 1.254 8 A CA -0.632 51.357 52.037 -0.079 0.000 0.874 8 A CB 0.594 19.287 19.000 -0.510 0.000 1.153 8 A HN 0.561 nan 8.150 nan 0.000 0.527 9 A N 2.724 125.552 122.820 0.012 0.000 2.301 9 A HA 0.647 4.974 4.320 0.011 0.000 0.298 9 A C -0.687 176.996 177.584 0.166 0.000 1.185 9 A CA -0.300 51.748 52.037 0.018 0.000 0.830 9 A CB 0.072 19.076 19.000 0.006 0.000 1.112 9 A HN 0.729 nan 8.150 nan 0.000 0.508 10 L N 3.377 124.622 121.223 0.038 0.000 2.305 10 L HA 0.445 4.792 4.340 0.011 0.000 0.284 10 L C -0.187 176.789 176.870 0.176 0.000 1.013 10 L CA 0.135 55.022 54.840 0.079 0.000 0.819 10 L CB 1.469 43.504 42.059 -0.041 0.000 1.227 10 L HN 0.588 nan 8.230 nan 0.000 0.417 11 I N 4.359 125.050 120.570 0.201 0.000 2.371 11 I HA 0.426 4.603 4.170 0.011 0.000 0.290 11 I C 0.004 176.241 176.117 0.200 0.000 1.028 11 I CA -0.668 60.781 61.300 0.249 0.000 1.345 11 I CB 1.101 39.249 38.000 0.248 0.000 1.407 11 I HN 0.398 nan 8.210 nan 0.000 0.501 12 V N 3.411 123.448 119.914 0.206 0.000 2.914 12 V HA 0.702 4.829 4.120 0.011 0.000 0.314 12 V C -0.688 175.463 176.094 0.094 0.000 1.084 12 V CA -0.812 61.578 62.300 0.149 0.000 0.963 12 V CB 2.101 34.028 31.823 0.174 0.000 1.025 12 V HN 0.809 nan 8.190 nan 0.000 0.432 13 K N 1.580 122.021 120.400 0.068 0.000 2.565 13 K HA 0.354 4.681 4.320 0.011 0.000 0.251 13 K C -1.120 175.497 176.600 0.029 0.000 0.956 13 K CA -0.234 56.079 56.287 0.043 0.000 0.809 13 K CB 1.437 33.970 32.500 0.056 0.000 1.267 13 K HN 0.972 nan 8.250 nan 0.000 0.438 14 D N 2.873 123.280 120.400 0.012 0.000 2.837 14 D HA -0.196 4.451 4.640 0.011 0.000 0.230 14 D C 0.617 176.920 176.300 0.004 0.000 1.152 14 D CA 1.789 55.793 54.000 0.006 0.000 0.736 14 D CB -1.287 39.520 40.800 0.012 0.000 1.084 14 D HN 1.119 nan 8.370 nan 0.000 0.429 15 G N -0.870 107.931 108.800 0.001 0.000 2.155 15 G HA2 -0.368 3.599 3.960 0.011 0.000 0.257 15 G HA3 -0.368 3.599 3.960 0.011 0.000 0.257 15 G C 0.254 175.163 174.900 0.014 0.000 0.983 15 G CA 0.496 45.593 45.100 -0.005 0.000 0.676 15 G HN 0.387 nan 8.290 nan 0.000 0.528 16 R N -0.385 120.134 120.500 0.032 0.000 2.604 16 R HA 0.557 4.904 4.340 0.011 0.000 0.287 16 R C 0.263 176.604 176.300 0.068 0.000 0.970 16 R CA -0.986 55.141 56.100 0.044 0.000 0.946 16 R CB 1.421 31.746 30.300 0.041 0.000 1.127 16 R HN 0.175 nan 8.270 nan 0.000 0.473 17 V N 3.228 123.182 119.914 0.066 0.000 2.390 17 V HA 0.002 4.129 4.120 0.011 0.000 0.260 17 V C 0.676 176.816 176.094 0.076 0.000 1.043 17 V CA -0.444 61.894 62.300 0.063 0.000 1.047 17 V CB 0.274 32.103 31.823 0.011 0.000 1.066 17 V HN 0.391 nan 8.190 nan 0.000 0.481 18 V N 6.577 126.550 119.914 0.098 0.000 2.536 18 V HA -0.060 4.066 4.120 0.011 0.000 0.287 18 V C 1.260 177.443 176.094 0.149 0.000 0.979 18 V CA 0.911 63.281 62.300 0.116 0.000 1.161 18 V CB -1.460 30.441 31.823 0.131 0.000 0.915 18 V HN 1.143 nan 8.190 nan 0.000 0.467 19 E N 1.973 122.270 120.200 0.162 0.000 4.047 19 E HA -0.227 4.130 4.350 0.011 0.000 0.340 19 E C 1.076 177.861 176.600 0.309 0.000 0.720 19 E CA 0.336 56.884 56.400 0.246 0.000 1.320 19 E CB -1.594 28.328 29.700 0.369 0.000 1.685 19 E HN 1.458 nan 8.360 nan 0.000 0.416 20 G N 0.590 109.496 108.800 0.176 0.000 2.578 20 G HA2 -0.287 3.680 3.960 0.011 0.000 0.275 20 G HA3 -0.287 3.680 3.960 0.011 0.000 0.275 20 G C 0.054 175.054 174.900 0.166 0.000 1.271 20 G CA 1.172 46.362 45.100 0.149 0.000 0.941 20 G HN 1.219 nan 8.290 nan 0.000 0.564 21 S N -1.969 113.857 115.700 0.211 0.000 2.643 21 S HA 0.640 5.117 4.470 0.011 0.000 0.270 21 S C -0.197 174.523 174.600 0.201 0.000 1.166 21 S CA 0.002 58.329 58.200 0.211 0.000 0.815 21 S CB 1.808 65.155 63.200 0.246 0.000 1.139 21 S HN 0.860 nan 8.310 nan 0.000 0.472 22 N N -0.059 118.670 118.700 0.048 0.000 2.320 22 N HA 0.338 5.085 4.740 0.011 0.000 0.237 22 N C -1.472 173.859 175.510 -0.298 0.000 1.129 22 N CA -0.125 52.868 53.050 -0.096 0.000 0.854 22 N CB -0.396 38.030 38.487 -0.103 0.000 1.083 22 N HN 0.522 nan 8.380 nan 0.000 0.504 23 F N 1.342 121.278 119.950 -0.022 0.000 2.384 23 F HA 0.179 4.712 4.527 0.011 0.000 0.359 23 F C 1.736 177.439 175.800 -0.162 0.000 1.143 23 F CA -0.768 57.137 58.000 -0.158 0.000 1.216 23 F CB 0.486 39.274 39.000 -0.352 0.000 1.512 23 F HN 0.148 nan 8.300 nan 0.000 0.573 24 E N 0.910 121.103 120.200 -0.012 0.000 2.299 24 E HA -0.163 4.194 4.350 0.011 0.000 0.193 24 E C 1.322 177.900 176.600 -0.037 0.000 0.998 24 E CA 0.781 57.169 56.400 -0.020 0.000 0.851 24 E CB -0.307 29.381 29.700 -0.020 0.000 0.795 24 E HN 0.556 nan 8.360 nan 0.000 0.492 25 N N 1.966 120.636 118.700 -0.050 0.000 2.417 25 N HA -0.158 4.589 4.740 0.011 0.000 0.187 25 N C 0.764 176.203 175.510 -0.118 0.000 1.027 25 N CA 0.696 53.700 53.050 -0.077 0.000 0.891 25 N CB -0.490 37.942 38.487 -0.093 0.000 0.956 25 N HN 0.266 nan 8.380 nan 0.000 0.442 26 L N 0.492 121.629 121.223 -0.143 0.000 2.399 26 L HA 0.259 4.606 4.340 0.011 0.000 0.266 26 L C 1.929 178.754 176.870 -0.074 0.000 1.114 26 L CA -0.709 54.044 54.840 -0.145 0.000 0.804 26 L CB 0.953 42.903 42.059 -0.182 0.000 1.146 26 L HN -0.137 nan 8.230 nan 0.000 0.451 27 R N 0.271 120.735 120.500 -0.059 0.000 2.096 27 R HA -0.106 4.241 4.340 0.011 0.000 0.235 27 R C -0.142 176.142 176.300 -0.027 0.000 1.127 27 R CA 1.168 57.247 56.100 -0.036 0.000 0.968 27 R CB 0.024 30.307 30.300 -0.029 0.000 0.861 27 R HN 0.540 nan 8.270 nan 0.000 0.440 28 D N -1.022 119.361 120.400 -0.029 0.000 2.358 28 D HA 0.037 4.684 4.640 0.011 0.000 0.253 28 D C 0.408 176.699 176.300 -0.014 0.000 1.288 28 D CA -0.222 53.769 54.000 -0.015 0.000 0.950 28 D CB 1.213 42.008 40.800 -0.009 0.000 1.197 28 D HN -0.009 nan 8.370 nan 0.000 0.550 29 S N 1.473 117.171 115.700 -0.003 0.000 2.462 29 S HA -0.084 4.393 4.470 0.011 0.000 0.243 29 S C 1.656 176.276 174.600 0.032 0.000 1.003 29 S CA 1.046 59.257 58.200 0.018 0.000 0.970 29 S CB -0.050 63.177 63.200 0.045 0.000 0.762 29 S HN 0.419 nan 8.310 nan 0.000 0.510 30 G N 0.217 109.034 108.800 0.028 0.000 3.126 30 G HA2 0.166 4.133 3.960 0.011 0.000 0.224 30 G HA3 0.166 4.133 3.960 0.011 0.000 0.224 30 G C -0.232 174.685 174.900 0.028 0.000 1.142 30 G CA -0.134 44.987 45.100 0.035 0.000 0.759 30 G HN 0.481 nan 8.290 nan 0.000 0.550 31 D N 1.233 121.642 120.400 0.016 0.000 2.365 31 D HA 0.233 4.880 4.640 0.011 0.000 0.237 31 D C -0.967 175.354 176.300 0.034 0.000 1.190 31 D CA -2.474 51.535 54.000 0.014 0.000 0.867 31 D CB 2.032 42.830 40.800 -0.003 0.000 1.050 31 D HN 0.011 nan 8.370 nan 0.000 0.491 32 P HA -0.158 nan 4.420 nan 0.000 0.216 32 P C 1.537 178.949 177.300 0.186 0.000 1.150 32 P CA 0.490 63.697 63.100 0.178 0.000 0.837 32 P CB 0.374 32.211 31.700 0.228 0.000 0.786 33 V N 0.595 120.535 119.914 0.044 0.000 2.379 33 V HA -0.184 3.943 4.120 0.011 0.000 0.245 33 V C 2.686 178.791 176.094 0.019 0.000 1.044 33 V CA 1.903 64.197 62.300 -0.010 0.000 1.036 33 V CB -1.121 30.656 31.823 -0.077 0.000 0.664 33 V HN 0.182 nan 8.190 nan 0.000 0.453 34 E N -0.240 119.964 120.200 0.007 0.000 2.107 34 E HA -0.199 4.158 4.350 0.011 0.000 0.191 34 E C 2.173 178.770 176.600 -0.005 0.000 0.982 34 E CA 0.944 57.341 56.400 -0.004 0.000 0.809 34 E CB 0.009 29.693 29.700 -0.026 0.000 0.756 34 E HN 0.419 nan 8.360 nan 0.000 0.459 35 L N 0.741 121.958 121.223 -0.011 0.000 1.994 35 L HA -0.014 4.333 4.340 0.011 0.000 0.208 35 L C 2.278 179.139 176.870 -0.015 0.000 1.071 35 L CA 2.473 57.263 54.840 -0.084 0.000 0.745 35 L CB -1.156 40.873 42.059 -0.051 0.000 0.892 35 L HN 0.184 nan 8.230 nan 0.000 0.431 36 G N -0.609 108.285 108.800 0.157 0.000 2.529 36 G HA2 -0.435 3.532 3.960 0.011 0.000 0.219 36 G HA3 -0.435 3.532 3.960 0.011 0.000 0.219 36 G C 1.739 176.723 174.900 0.141 0.000 1.177 36 G CA 1.225 46.468 45.100 0.238 0.000 0.773 36 G HN 0.479 nan 8.290 nan 0.000 0.573 37 K N -0.541 119.908 120.400 0.081 0.000 2.057 37 K HA -0.062 4.265 4.320 0.011 0.000 0.207 37 K C 2.172 178.787 176.600 0.025 0.000 1.049 37 K CA 1.306 57.618 56.287 0.041 0.000 0.931 37 K CB -0.388 32.127 32.500 0.024 0.000 0.714 37 K HN 0.252 nan 8.250 nan 0.000 0.440 38 F N 0.478 120.338 119.950 -0.150 0.000 2.134 38 F HA -0.215 4.319 4.527 0.012 0.000 0.299 38 F C 1.549 177.209 175.800 -0.233 0.000 1.097 38 F CA 1.413 59.270 58.000 -0.237 0.000 1.264 38 F CB -0.430 38.335 39.000 -0.392 0.000 1.001 38 F HN 0.052 nan 8.300 nan 0.000 0.479 39 Y N 0.836 120.957 120.300 -0.298 0.000 2.151 39 Y HA -0.274 4.283 4.550 0.012 0.000 0.284 39 Y C 3.108 178.810 175.900 -0.331 0.000 1.166 39 Y CA 1.523 59.393 58.100 -0.384 0.000 1.163 39 Y CB -1.533 36.818 38.460 -0.182 0.000 0.974 39 Y HN 0.281 nan 8.280 nan 0.000 0.511 40 S N -0.555 115.121 115.700 -0.041 0.000 2.447 40 S HA -0.147 4.330 4.470 0.011 0.000 0.233 40 S C 1.545 176.077 174.600 -0.113 0.000 1.006 40 S CA 1.283 59.450 58.200 -0.055 0.000 0.957 40 S CB -0.344 62.853 63.200 -0.004 0.000 0.773 40 S HN 0.603 nan 8.310 nan 0.000 0.507 41 E N 0.982 121.067 120.200 -0.192 0.000 2.318 41 E HA 0.169 4.526 4.350 0.011 0.000 0.193 41 E C 1.836 178.281 176.600 -0.258 0.000 0.998 41 E CA 0.895 57.180 56.400 -0.192 0.000 0.859 41 E CB -0.105 29.499 29.700 -0.160 0.000 0.812 41 E HN 0.888 nan 8.360 nan 0.000 0.492 42 I N -4.022 116.315 120.570 -0.388 0.000 3.956 42 I HA 0.410 4.587 4.170 0.011 0.000 0.333 42 I C 1.118 177.104 176.117 -0.218 0.000 1.302 42 I CA 0.507 61.602 61.300 -0.343 0.000 1.122 42 I CB 0.759 38.435 38.000 -0.539 0.000 1.013 42 I HN 0.086 nan 8.210 nan 0.000 0.405 43 G N 1.602 110.290 108.800 -0.187 0.000 2.234 43 G HA2 -0.067 3.900 3.960 0.011 0.000 0.153 43 G HA3 -0.067 3.900 3.960 0.011 0.000 0.153 43 G C -0.000 174.812 174.900 -0.147 0.000 1.013 43 G CA -0.453 44.563 45.100 -0.139 0.000 0.712 43 G HN 0.177 nan 8.290 nan 0.000 0.491 44 I N 1.880 122.342 120.570 -0.180 0.000 2.815 44 I HA 0.104 4.280 4.170 0.011 0.000 0.291 44 I C 0.842 176.908 176.117 -0.085 0.000 1.209 44 I CA 0.582 61.774 61.300 -0.180 0.000 1.431 44 I CB 0.634 38.495 38.000 -0.231 0.000 1.351 44 I HN 0.117 nan 8.210 nan 0.000 0.585 45 D N 4.262 124.632 120.400 -0.050 0.000 2.324 45 D HA 0.095 4.742 4.640 0.011 0.000 0.212 45 D C 0.240 176.548 176.300 0.013 0.000 0.984 45 D CA 0.747 54.738 54.000 -0.014 0.000 0.885 45 D CB 0.876 41.675 40.800 -0.001 0.000 0.996 45 D HN 0.600 nan 8.370 nan 0.000 0.505 46 E N 0.184 120.395 120.200 0.017 0.000 2.413 46 E HA 0.519 4.876 4.350 0.011 0.000 0.277 46 E C -0.859 175.760 176.600 0.031 0.000 0.958 46 E CA -0.577 55.854 56.400 0.051 0.000 0.779 46 E CB 2.751 32.484 29.700 0.055 0.000 1.278 46 E HN -0.108 nan 8.360 nan 0.000 0.456 47 L N 0.768 122.037 121.223 0.077 0.000 2.333 47 L HA 0.610 4.957 4.340 0.011 0.000 0.269 47 L C -0.288 176.588 176.870 0.010 0.000 1.010 47 L CA -0.824 54.006 54.840 -0.017 0.000 0.818 47 L CB 2.074 44.115 42.059 -0.030 0.000 1.306 47 L HN 0.377 nan 8.230 nan 0.000 0.430 48 S N 1.253 116.844 115.700 -0.182 0.000 2.557 48 S HA 0.757 5.234 4.470 0.011 0.000 0.291 48 S C -1.369 173.065 174.600 -0.277 0.000 1.116 48 S CA -0.392 57.772 58.200 -0.061 0.000 0.992 48 S CB 0.689 63.876 63.200 -0.022 0.000 1.028 48 S HN 0.330 nan 8.310 nan 0.000 0.484 49 F N 3.915 124.007 119.950 0.236 0.000 2.529 49 F HA 0.546 5.081 4.527 0.012 0.000 0.320 49 F C -0.446 175.514 175.800 0.266 0.000 1.118 49 F CA -0.713 57.418 58.000 0.219 0.000 0.915 49 F CB 1.385 40.485 39.000 0.165 0.000 1.161 49 F HN 0.579 nan 8.300 nan 0.000 0.445 50 W N 6.028 127.449 121.300 0.201 0.000 2.554 50 W HA 0.268 4.936 4.660 0.013 0.000 0.324 50 W C -1.715 174.872 176.519 0.114 0.000 1.018 50 W CA -0.621 56.794 57.345 0.116 0.000 1.243 50 W CB 1.567 31.061 29.460 0.057 0.000 1.345 50 W HN 0.531 nan 8.180 nan 0.000 0.441 51 D N 6.063 126.256 120.400 -0.345 0.000 2.198 51 D HA 0.224 4.871 4.640 0.011 0.000 0.245 51 D C 0.573 176.681 176.300 -0.320 0.000 1.079 51 D CA -0.261 53.603 54.000 -0.226 0.000 0.854 51 D CB 1.422 42.110 40.800 -0.186 0.000 1.148 51 D HN 0.582 nan 8.370 nan 0.000 0.456 52 I N 0.121 120.633 120.570 -0.097 0.000 3.947 52 I HA 0.194 4.371 4.170 0.011 0.000 0.327 52 I C 0.202 176.315 176.117 -0.006 0.000 1.519 52 I CA -0.583 60.696 61.300 -0.034 0.000 1.122 52 I CB 0.545 38.601 38.000 0.093 0.000 1.146 52 I HN 0.005 nan 8.210 nan 0.000 0.442 53 T N 3.177 117.716 114.554 -0.025 0.000 2.939 53 T HA 0.232 4.589 4.350 0.011 0.000 0.312 53 T C 1.119 175.815 174.700 -0.007 0.000 1.064 53 T CA 0.634 62.727 62.100 -0.012 0.000 1.136 53 T CB 0.561 69.415 68.868 -0.024 0.000 1.035 53 T HN 0.558 nan 8.240 nan 0.000 0.538 59 R N 1.920 122.401 120.500 -0.031 0.000 2.094 59 R HA -0.162 4.185 4.340 0.011 0.000 0.239 59 R C 2.278 178.555 176.300 -0.037 0.000 1.137 59 R CA 2.577 58.656 56.100 -0.034 0.000 0.943 59 R CB -0.173 30.113 30.300 -0.023 0.000 0.850 59 R HN 0.190 nan 8.270 nan 0.000 0.433 60 K N -0.345 120.037 120.400 -0.029 0.000 2.097 60 K HA -0.063 4.264 4.320 0.011 0.000 0.205 60 K C 1.694 178.273 176.600 -0.036 0.000 1.050 60 K CA 1.937 58.206 56.287 -0.029 0.000 0.938 60 K CB -0.023 32.465 32.500 -0.021 0.000 0.718 60 K HN 0.030 nan 8.250 nan 0.000 0.442 61 T N 1.238 115.770 114.554 -0.037 0.000 2.746 61 T HA -0.096 4.261 4.350 0.011 0.000 0.267 61 T C 1.827 176.493 174.700 -0.057 0.000 1.039 61 T CA 1.702 63.777 62.100 -0.042 0.000 1.142 61 T CB -0.143 68.704 68.868 -0.035 0.000 0.866 61 T HN 0.219 nan 8.240 nan 0.000 0.444 62 M N 0.436 119.999 119.600 -0.063 0.000 2.132 62 M HA 0.026 4.513 4.480 0.011 0.000 0.263 62 M C 2.224 178.482 176.300 -0.069 0.000 1.065 62 M CA 1.501 56.757 55.300 -0.074 0.000 1.122 62 M CB -0.574 31.975 32.600 -0.084 0.000 1.365 62 M HN 0.184 nan 8.290 nan 0.000 0.411 63 L N -0.474 120.714 121.223 -0.059 0.000 2.141 63 L HA -0.123 4.224 4.340 0.011 0.000 0.209 63 L C 1.238 178.075 176.870 -0.054 0.000 1.094 63 L CA 0.695 55.504 54.840 -0.052 0.000 0.763 63 L CB -0.462 41.571 42.059 -0.044 0.000 0.908 63 L HN 0.297 nan 8.230 nan 0.000 0.437 64 E N -0.241 119.923 120.200 -0.059 0.000 0.000 64 E HA 0.500 4.857 4.350 0.011 0.000 0.000 64 E C -0.326 176.216 176.600 -0.097 0.000 0.000 64 E CA 0.018 56.380 56.400 -0.064 0.000 0.000 64 E CB 0.441 30.108 29.700 -0.054 0.000 0.000 64 E HN 0.124 nan 8.360 nan 0.000 0.000 65 L N -1.516 nan 121.223 nan 0.000 0.000 65 L HA 0.094 4.441 4.340 0.011 0.000 0.000 65 L C 0.558 177.288 176.870 -0.233 0.000 0.000 65 L CA -0.722 53.998 54.840 -0.200 0.000 0.000 65 L CB 0.131 42.060 42.059 -0.217 0.000 0.000 65 L HN 0.247 nan 8.230 nan 0.000 0.000 66 V N -1.628 118.213 119.914 -0.121 0.000 2.594 66 V HA -0.127 4.000 4.120 0.011 0.000 0.253 66 V C 1.750 177.847 176.094 0.004 0.000 1.069 66 V CA 2.748 65.056 62.300 0.013 0.000 1.082 66 V CB -0.327 31.585 31.823 0.148 0.000 0.680 66 V HN 0.916 nan 8.190 nan 0.000 0.469 67 E N 0.932 121.109 120.200 -0.040 0.000 2.031 67 E HA -0.238 4.119 4.350 0.011 0.000 0.193 67 E C 2.229 178.785 176.600 -0.073 0.000 0.994 67 E CA 1.875 58.253 56.400 -0.038 0.000 0.800 67 E CB -0.235 29.442 29.700 -0.038 0.000 0.752 67 E HN 0.691 nan 8.360 nan 0.000 0.447 68 K N -0.299 120.034 120.400 -0.113 0.000 2.103 68 K HA -0.131 4.196 4.320 0.011 0.000 0.207 68 K C 2.054 178.538 176.600 -0.194 0.000 1.048 68 K CA 1.406 57.613 56.287 -0.132 0.000 0.930 68 K CB -0.011 32.412 32.500 -0.127 0.000 0.716 68 K HN 0.050 nan 8.250 nan 0.000 0.444 69 V N 0.858 120.577 119.914 -0.325 0.000 2.407 69 V HA -0.144 3.982 4.120 0.011 0.000 0.245 69 V C 2.246 178.101 176.094 -0.399 0.000 1.041 69 V CA 1.802 63.785 62.300 -0.530 0.000 1.040 69 V CB -0.499 30.626 31.823 -1.163 0.000 0.671 69 V HN 0.340 nan 8.190 nan 0.000 0.455 70 A N 0.135 122.844 122.820 -0.185 0.000 1.978 70 A HA -0.271 4.056 4.320 0.011 0.000 0.220 70 A C 2.290 179.889 177.584 0.026 0.000 1.170 70 A CA 2.030 54.116 52.037 0.082 0.000 0.636 70 A CB -0.428 18.694 19.000 0.204 0.000 0.810 70 A HN 0.699 nan 8.150 nan 0.000 0.448 71 E N -0.711 119.474 120.200 -0.025 0.000 2.112 71 E HA -0.160 4.197 4.350 0.011 0.000 0.190 71 E C 1.827 178.410 176.600 -0.029 0.000 0.979 71 E CA 1.021 57.408 56.400 -0.020 0.000 0.814 71 E CB -0.183 29.499 29.700 -0.029 0.000 0.762 71 E HN 0.725 nan 8.360 nan 0.000 0.460 72 Q N 0.416 120.180 119.800 -0.059 0.000 2.391 72 Q HA 0.194 4.541 4.340 0.011 0.000 0.211 72 Q C 1.135 177.114 176.000 -0.035 0.000 0.908 72 Q CA 0.390 56.164 55.803 -0.048 0.000 0.920 72 Q CB 0.878 29.579 28.738 -0.060 0.000 1.056 72 Q HN 0.407 nan 8.270 nan 0.000 0.523 73 I N -2.312 118.230 120.570 -0.047 0.000 2.603 73 I HA 0.365 4.542 4.170 0.011 0.000 0.300 73 I C -0.624 175.510 176.117 0.028 0.000 1.017 73 I CA -0.690 60.601 61.300 -0.015 0.000 1.098 73 I CB 1.934 39.918 38.000 -0.027 0.000 1.279 73 I HN -0.269 nan 8.210 nan 0.000 0.437 74 D N 5.709 126.133 120.400 0.040 0.000 2.402 74 D HA 0.282 4.929 4.640 0.011 0.000 0.216 74 D C 0.284 176.625 176.300 0.069 0.000 1.128 74 D CA 0.315 54.346 54.000 0.052 0.000 0.833 74 D CB 0.379 41.196 40.800 0.027 0.000 0.971 74 D HN 0.622 nan 8.370 nan 0.000 0.503 75 I N -2.828 117.800 120.570 0.097 0.000 2.863 75 I HA 0.610 4.786 4.170 0.011 0.000 0.311 75 I C -2.650 173.580 176.117 0.188 0.000 1.026 75 I CA -2.710 58.653 61.300 0.106 0.000 1.077 75 I CB 1.433 39.478 38.000 0.074 0.000 1.262 75 I HN -0.406 nan 8.210 nan 0.000 0.461 76 P HA 0.240 nan 4.420 nan 0.000 0.269 76 P C -1.209 176.264 177.300 0.290 0.000 1.209 76 P CA 0.229 63.426 63.100 0.163 0.000 0.776 76 P CB 0.200 31.941 31.700 0.068 0.000 0.876 77 F N -1.552 118.456 119.950 0.096 0.000 2.601 77 F HA 0.714 5.248 4.527 0.011 0.000 0.309 77 F C -1.011 174.874 175.800 0.141 0.000 1.089 77 F CA -0.767 57.329 58.000 0.161 0.000 0.940 77 F CB 1.218 40.408 39.000 0.317 0.000 1.273 77 F HN 0.039 nan 8.300 nan 0.000 0.450 78 T N 2.706 117.376 114.554 0.194 0.000 2.888 78 T HA 0.634 4.991 4.350 0.011 0.000 0.284 78 T C -1.288 173.598 174.700 0.309 0.000 1.017 78 T CA -0.766 61.397 62.100 0.105 0.000 1.022 78 T CB 1.951 70.888 68.868 0.116 0.000 1.013 78 T HN 0.729 nan 8.240 nan 0.000 0.465 79 V N 1.620 121.645 119.914 0.185 0.000 2.656 79 V HA 0.917 5.044 4.120 0.011 0.000 0.307 79 V C -0.094 176.076 176.094 0.127 0.000 1.051 79 V CA -0.034 62.402 62.300 0.227 0.000 0.893 79 V CB 1.566 33.485 31.823 0.159 0.000 0.999 79 V HN 1.080 nan 8.190 nan 0.000 0.426 80 G N 3.195 112.069 108.800 0.123 0.000 2.866 80 G HA2 0.843 4.810 3.960 0.011 0.000 0.289 80 G HA3 0.843 4.810 3.960 0.011 0.000 0.289 80 G C -0.494 173.938 174.900 -0.780 0.000 1.396 80 G CA -0.186 44.846 45.100 -0.114 0.000 0.848 80 G HN 1.234 nan 8.290 nan 0.000 0.515 81 G N -2.898 104.905 108.800 -1.661 0.000 3.022 81 G HA2 0.616 4.583 3.960 0.011 0.000 0.284 81 G HA3 0.616 4.583 3.960 0.011 0.000 0.284 81 G C 0.680 175.095 174.900 -0.809 0.000 1.375 81 G CA 0.150 44.323 45.100 -1.544 0.000 0.902 81 G HN 2.129 nan 8.290 nan 0.000 0.538 82 G N -1.199 107.282 108.800 -0.531 0.000 2.160 82 G HA2 -0.234 3.733 3.960 0.011 0.000 0.251 82 G HA3 -0.234 3.733 3.960 0.011 0.000 0.251 82 G C 0.241 174.854 174.900 -0.480 0.000 1.008 82 G CA 0.416 45.278 45.100 -0.398 0.000 0.724 82 G HN 0.791 nan 8.290 nan 0.000 0.514 83 I N 1.137 121.411 120.570 -0.493 0.000 2.281 83 I HA 0.292 4.469 4.170 0.011 0.000 0.293 83 I C 1.236 177.152 176.117 -0.335 0.000 1.085 83 I CA -0.752 60.371 61.300 -0.294 0.000 1.257 83 I CB 0.511 38.402 38.000 -0.182 0.000 1.430 83 I HN 0.081 nan 8.210 nan 0.000 0.489 84 H N 3.549 122.625 119.070 0.010 0.000 2.750 84 H HA 0.147 4.710 4.556 0.012 0.000 0.263 84 H C -0.208 175.159 175.328 0.064 0.000 0.964 84 H CA 0.178 56.249 56.048 0.039 0.000 1.205 84 H CB 0.625 30.407 29.762 0.033 0.000 1.454 84 H HN 0.646 nan 8.280 nan 0.000 0.503 85 D N -1.564 118.923 120.400 0.146 0.000 2.592 85 D HA -0.037 4.610 4.640 0.011 0.000 0.263 85 D C 0.613 177.000 176.300 0.145 0.000 1.132 85 D CA -0.957 53.137 54.000 0.158 0.000 0.996 85 D CB 0.178 41.072 40.800 0.157 0.000 1.442 85 D HN -0.116 nan 8.370 nan 0.000 0.486 86 F N 0.224 120.215 119.950 0.070 0.000 2.216 86 F HA -0.066 4.468 4.527 0.011 0.000 0.300 86 F C 1.859 177.708 175.800 0.082 0.000 1.085 86 F CA 1.648 59.697 58.000 0.081 0.000 1.326 86 F CB 0.233 39.283 39.000 0.083 0.000 1.027 86 F HN 0.494 nan 8.300 nan 0.000 0.497 87 E N -0.476 119.752 120.200 0.047 0.000 2.051 87 E HA -0.140 4.217 4.350 0.011 0.000 0.189 87 E C 2.035 178.576 176.600 -0.098 0.000 0.979 87 E CA 1.647 58.034 56.400 -0.022 0.000 0.803 87 E CB -0.081 29.678 29.700 0.099 0.000 0.761 87 E HN 0.422 nan 8.360 nan 0.000 0.451 88 T N 0.947 115.465 114.554 -0.059 0.000 2.746 88 T HA -0.116 4.241 4.350 0.011 0.000 0.267 88 T C 2.000 176.614 174.700 -0.143 0.000 1.039 88 T CA 1.283 63.335 62.100 -0.079 0.000 1.142 88 T CB -0.343 68.499 68.868 -0.043 0.000 0.866 88 T HN 0.235 nan 8.240 nan 0.000 0.444 89 A N 1.794 124.512 122.820 -0.170 0.000 1.865 89 A HA -0.130 4.197 4.320 0.011 0.000 0.217 89 A C 2.638 180.010 177.584 -0.355 0.000 1.191 89 A CA 2.351 54.254 52.037 -0.222 0.000 0.623 89 A CB -1.292 17.609 19.000 -0.165 0.000 0.826 89 A HN 0.510 nan 8.150 nan 0.000 0.444 90 S N 0.185 115.615 115.700 -0.450 0.000 2.383 90 S HA -0.216 4.261 4.470 0.011 0.000 0.229 90 S C 1.746 176.176 174.600 -0.283 0.000 1.030 90 S CA 1.758 59.699 58.200 -0.431 0.000 1.002 90 S CB -0.519 62.356 63.200 -0.541 0.000 0.829 90 S HN 0.699 nan 8.310 nan 0.000 0.467 91 E N 0.709 120.788 120.200 -0.202 0.000 2.230 91 E HA 0.046 4.403 4.350 0.011 0.000 0.192 91 E C 2.170 178.679 176.600 -0.152 0.000 0.987 91 E CA 0.588 56.907 56.400 -0.135 0.000 0.841 91 E CB -0.351 29.299 29.700 -0.084 0.000 0.783 91 E HN 0.471 nan 8.360 nan 0.000 0.481 92 L N 1.200 122.316 121.223 -0.178 0.000 1.990 92 L HA -0.232 4.115 4.340 0.011 0.000 0.213 92 L C 2.554 179.293 176.870 -0.218 0.000 1.072 92 L CA 1.395 56.135 54.840 -0.168 0.000 0.755 92 L CB -0.513 41.452 42.059 -0.156 0.000 0.889 92 L HN 0.117 nan 8.230 nan 0.000 0.432 93 I N -0.493 119.859 120.570 -0.364 0.000 2.127 93 I HA -0.328 3.849 4.170 0.011 0.000 0.241 93 I C 2.435 178.365 176.117 -0.311 0.000 1.075 93 I CA 1.441 62.462 61.300 -0.464 0.000 1.334 93 I CB -0.411 37.026 38.000 -0.939 0.000 1.040 93 I HN 0.203 nan 8.210 nan 0.000 0.405 94 L N 0.239 121.312 121.223 -0.250 0.000 2.127 94 L HA -0.217 4.130 4.340 0.011 0.000 0.211 94 L C 2.560 179.401 176.870 -0.050 0.000 1.089 94 L CA 1.092 55.891 54.840 -0.069 0.000 0.757 94 L CB -0.540 41.524 42.059 0.008 0.000 0.899 94 L HN 0.178 nan 8.230 nan 0.000 0.434 95 R N 0.198 120.656 120.500 -0.069 0.000 2.316 95 R HA -0.012 4.335 4.340 0.011 0.000 0.202 95 R C 1.180 177.476 176.300 -0.006 0.000 1.029 95 R CA 0.985 57.065 56.100 -0.034 0.000 1.018 95 R CB -0.053 30.224 30.300 -0.037 0.000 0.888 95 R HN 0.397 nan 8.270 nan 0.000 0.471 96 G N -2.917 105.869 108.800 -0.023 0.000 2.273 96 G HA2 -0.137 3.830 3.960 0.011 0.000 0.162 96 G HA3 -0.137 3.830 3.960 0.011 0.000 0.162 96 G C -0.052 174.843 174.900 -0.007 0.000 1.006 96 G CA -0.241 44.879 45.100 0.033 0.000 0.704 96 G HN 0.475 nan 8.290 nan 0.000 0.487 97 A N 0.907 123.631 122.820 -0.160 0.000 2.492 97 A HA 0.516 4.843 4.320 0.011 0.000 0.254 97 A C 1.282 178.529 177.584 -0.562 0.000 1.091 97 A CA 0.792 52.489 52.037 -0.567 0.000 0.768 97 A CB 0.262 19.053 19.000 -0.348 0.000 1.028 97 A HN 0.197 nan 8.150 nan 0.000 0.498 98 D N 1.489 121.427 120.400 -0.769 0.000 2.117 98 D HA -0.054 4.592 4.640 0.011 0.000 0.197 98 D C 0.277 176.398 176.300 -0.297 0.000 0.987 98 D CA 1.568 55.327 54.000 -0.402 0.000 0.829 98 D CB 0.151 40.764 40.800 -0.311 0.000 0.961 98 D HN 0.672 nan 8.370 nan 0.000 0.460 99 K N -0.174 120.039 120.400 -0.313 0.000 2.532 99 K HA 0.462 4.789 4.320 0.011 0.000 0.265 99 K C -0.914 175.596 176.600 -0.149 0.000 0.948 99 K CA -0.792 55.389 56.287 -0.177 0.000 0.842 99 K CB 3.458 35.901 32.500 -0.095 0.000 1.392 99 K HN -0.179 nan 8.250 nan 0.000 0.436 100 V N -1.862 117.994 119.914 -0.096 0.000 2.581 100 V HA 0.515 4.642 4.120 0.011 0.000 0.303 100 V C -0.421 175.693 176.094 0.033 0.000 1.041 100 V CA -0.679 61.593 62.300 -0.046 0.000 0.907 100 V CB 1.640 33.410 31.823 -0.088 0.000 0.994 100 V HN 0.878 nan 8.190 nan 0.000 0.442 101 E N 4.702 124.964 120.200 0.103 0.000 2.166 101 E HA 0.660 5.017 4.350 0.011 0.000 0.275 101 E C -0.992 175.740 176.600 0.219 0.000 0.941 101 E CA -0.852 55.660 56.400 0.186 0.000 0.784 101 E CB 1.756 31.626 29.700 0.283 0.000 1.115 101 E HN 0.916 nan 8.360 nan 0.000 0.399 102 I N 1.833 122.526 120.570 0.204 0.000 2.608 102 I HA 0.533 4.710 4.170 0.011 0.000 0.295 102 I C -0.717 175.546 176.117 0.243 0.000 1.049 102 I CA -0.793 60.624 61.300 0.196 0.000 1.063 102 I CB 1.926 39.999 38.000 0.122 0.000 1.248 102 I HN 0.513 nan 8.210 nan 0.000 0.424 103 N N 2.690 121.528 118.700 0.231 0.000 3.342 103 N HA 0.090 4.837 4.740 0.011 0.000 0.211 103 N C 1.149 176.751 175.510 0.153 0.000 1.380 103 N CA 1.230 54.410 53.050 0.217 0.000 1.192 103 N CB 0.225 38.774 38.487 0.104 0.000 1.060 103 N HN 0.686 nan 8.380 nan 0.000 0.743 104 T N 1.287 115.879 114.554 0.063 0.000 2.699 104 T HA -0.045 4.311 4.350 0.011 0.000 0.268 104 T C 1.739 176.466 174.700 0.045 0.000 1.036 104 T CA 1.900 63.973 62.100 -0.045 0.000 1.147 104 T CB -0.633 68.091 68.868 -0.240 0.000 0.862 104 T HN 0.501 nan 8.240 nan 0.000 0.446 105 A N 1.238 124.120 122.820 0.104 0.000 1.930 105 A HA 0.209 4.536 4.320 0.011 0.000 0.217 105 A C 2.639 180.327 177.584 0.173 0.000 1.175 105 A CA 1.729 53.862 52.037 0.159 0.000 0.627 105 A CB -1.011 18.024 19.000 0.059 0.000 0.815 105 A HN 0.514 nan 8.150 nan 0.000 0.443 106 A N -0.521 122.426 122.820 0.212 0.000 1.877 106 A HA 0.008 4.335 4.320 0.011 0.000 0.216 106 A C 2.230 180.063 177.584 0.414 0.000 1.186 106 A CA 1.775 54.009 52.037 0.329 0.000 0.620 106 A CB -0.937 18.308 19.000 0.408 0.000 0.822 106 A HN 0.370 nan 8.150 nan 0.000 0.443 107 V N -0.047 120.012 119.914 0.241 0.000 2.295 107 V HA -0.248 3.879 4.120 0.011 0.000 0.246 107 V C 2.389 178.466 176.094 -0.028 0.000 1.049 107 V CA 2.328 64.559 62.300 -0.115 0.000 1.024 107 V CB -0.743 30.891 31.823 -0.314 0.000 0.648 107 V HN 0.634 nan 8.190 nan 0.000 0.447 108 E N -0.292 119.934 120.200 0.042 0.000 2.216 108 E HA -0.071 4.286 4.350 0.011 0.000 0.192 108 E C 0.835 177.490 176.600 0.092 0.000 0.988 108 E CA 0.546 56.980 56.400 0.055 0.000 0.834 108 E CB 0.111 29.855 29.700 0.073 0.000 0.772 108 E HN 0.440 nan 8.360 nan 0.000 0.479 109 N N -0.062 118.718 118.700 0.133 0.000 2.765 109 N HA 0.116 4.863 4.740 0.011 0.000 0.277 109 N C -2.353 173.264 175.510 0.179 0.000 1.750 109 N CA -1.998 51.136 53.050 0.140 0.000 0.827 109 N CB 0.830 39.398 38.487 0.135 0.000 1.200 109 N HN -0.190 nan 8.380 nan 0.000 0.494 110 P HA -0.180 nan 4.420 nan 0.000 0.217 110 P C 1.440 178.834 177.300 0.158 0.000 1.148 110 P CA 1.093 64.358 63.100 0.275 0.000 0.828 110 P CB 0.175 32.087 31.700 0.353 0.000 0.783 111 S N -0.595 115.180 115.700 0.125 0.000 2.420 111 S HA -0.191 4.286 4.470 0.011 0.000 0.237 111 S C 1.838 176.494 174.600 0.095 0.000 1.023 111 S CA 1.019 59.271 58.200 0.086 0.000 0.991 111 S CB -1.340 61.901 63.200 0.067 0.000 0.792 111 S HN -0.002 nan 8.310 nan 0.000 0.488 112 L N 1.271 122.570 121.223 0.126 0.000 2.131 112 L HA 0.090 4.437 4.340 0.011 0.000 0.210 112 L C 2.081 179.042 176.870 0.152 0.000 1.092 112 L CA 1.501 56.435 54.840 0.156 0.000 0.759 112 L CB -0.649 41.507 42.059 0.163 0.000 0.903 112 L HN 0.435 nan 8.230 nan 0.000 0.435 113 I N -1.129 119.513 120.570 0.119 0.000 2.142 113 I HA -0.334 3.843 4.170 0.011 0.000 0.240 113 I C 2.225 178.392 176.117 0.084 0.000 1.078 113 I CA 1.863 63.215 61.300 0.087 0.000 1.343 113 I CB -0.803 37.218 38.000 0.034 0.000 1.046 113 I HN 0.239 nan 8.210 nan 0.000 0.405 114 T N 0.142 114.735 114.554 0.065 0.000 2.720 114 T HA -0.243 4.114 4.350 0.011 0.000 0.268 114 T C 1.862 176.600 174.700 0.063 0.000 1.037 114 T CA 1.457 63.585 62.100 0.047 0.000 1.144 114 T CB -0.312 68.572 68.868 0.026 0.000 0.864 114 T HN 0.427 nan 8.240 nan 0.000 0.444 115 Q N 0.215 120.064 119.800 0.082 0.000 2.046 115 Q HA 0.029 4.376 4.340 0.011 0.000 0.200 115 Q C 2.421 178.602 176.000 0.300 0.000 0.975 115 Q CA 1.148 56.989 55.803 0.064 0.000 0.836 115 Q CB -0.411 28.312 28.738 -0.024 0.000 0.896 115 Q HN 0.501 nan 8.270 nan 0.000 0.428 116 I N 1.095 121.913 120.570 0.414 0.000 2.163 116 I HA -0.313 3.864 4.170 0.011 0.000 0.243 116 I C 2.493 178.804 176.117 0.322 0.000 1.085 116 I CA 1.217 62.788 61.300 0.450 0.000 1.347 116 I CB -0.501 37.665 38.000 0.276 0.000 1.044 116 I HN 0.158 nan 8.210 nan 0.000 0.408 117 A N 0.930 123.860 122.820 0.184 0.000 1.908 117 A HA -0.272 4.055 4.320 0.011 0.000 0.218 117 A C 2.323 179.960 177.584 0.088 0.000 1.181 117 A CA 2.046 54.154 52.037 0.119 0.000 0.627 117 A CB -0.784 18.255 19.000 0.064 0.000 0.818 117 A HN 0.666 nan 8.150 nan 0.000 0.445 118 Q N -1.582 118.256 119.800 0.063 0.000 2.245 118 Q HA -0.057 4.290 4.340 0.011 0.000 0.201 118 Q C 1.721 177.700 176.000 -0.035 0.000 0.955 118 Q CA 1.557 57.364 55.803 0.008 0.000 0.870 118 Q CB -0.691 28.037 28.738 -0.017 0.000 0.945 118 Q HN 0.474 nan 8.270 nan 0.000 0.461 119 T N 0.343 114.873 114.554 -0.041 0.000 2.857 119 T HA 0.012 4.369 4.350 0.011 0.000 0.266 119 T C 0.691 175.090 174.700 -0.502 0.000 1.048 119 T CA 0.987 62.922 62.100 -0.275 0.000 1.139 119 T CB -0.055 68.637 68.868 -0.294 0.000 0.874 119 T HN 0.259 nan 8.240 nan 0.000 0.455 120 F N 0.621 120.615 119.950 0.073 0.000 2.706 120 F HA 0.493 5.027 4.527 0.011 0.000 0.308 120 F C 1.373 177.182 175.800 0.015 0.000 1.095 120 F CA -0.240 57.779 58.000 0.031 0.000 1.244 120 F CB 0.308 39.314 39.000 0.011 0.000 1.063 120 F HN 0.257 nan 8.300 nan 0.000 0.582 121 G N 0.227 109.108 108.800 0.135 0.000 2.777 121 G HA2 -0.196 3.771 3.960 0.011 0.000 0.686 121 G HA3 -0.196 3.771 3.960 0.011 0.000 0.686 121 G C 0.635 175.587 174.900 0.086 0.000 1.177 121 G CA -0.301 44.850 45.100 0.085 0.000 0.775 121 G HN 0.033 nan 8.290 nan 0.000 0.613 122 S N 0.733 116.462 115.700 0.049 0.000 2.389 122 S HA -0.278 4.198 4.470 0.011 0.000 0.231 122 S C 2.439 177.053 174.600 0.023 0.000 1.052 122 S CA 2.718 60.937 58.200 0.030 0.000 1.053 122 S CB -0.246 62.960 63.200 0.009 0.000 0.886 122 S HN 0.843 nan 8.310 nan 0.000 0.456 123 Q N 0.934 120.747 119.800 0.021 0.000 2.368 123 Q HA 0.086 4.433 4.340 0.011 0.000 0.210 123 Q C 1.793 177.794 176.000 0.002 0.000 0.982 123 Q CA 1.251 57.059 55.803 0.009 0.000 0.884 123 Q CB -0.414 28.329 28.738 0.009 0.000 0.933 123 Q HN 0.609 nan 8.270 nan 0.000 0.460 124 A N -0.248 122.584 122.820 0.021 0.000 2.308 124 A HA 0.292 4.619 4.320 0.011 0.000 0.217 124 A C 0.130 177.704 177.584 -0.017 0.000 1.216 124 A CA -0.179 51.851 52.037 -0.012 0.000 0.864 124 A CB 0.690 19.695 19.000 0.009 0.000 0.902 124 A HN 0.119 nan 8.150 nan 0.000 0.499 125 V N 0.911 120.831 119.914 0.011 0.000 2.444 125 V HA 0.425 4.552 4.120 0.011 0.000 0.294 125 V C -0.777 175.326 176.094 0.015 0.000 1.022 125 V CA -0.597 61.715 62.300 0.020 0.000 0.850 125 V CB 1.578 33.425 31.823 0.041 0.000 0.992 125 V HN 0.030 nan 8.190 nan 0.000 0.426 126 V N 5.448 125.380 119.914 0.031 0.000 2.448 126 V HA 0.492 4.619 4.120 0.011 0.000 0.295 126 V C -0.219 175.921 176.094 0.077 0.000 1.025 126 V CA -0.654 61.672 62.300 0.042 0.000 0.859 126 V CB 1.995 33.851 31.823 0.056 0.000 0.988 126 V HN 0.600 nan 8.190 nan 0.000 0.431 127 V N 5.052 124.999 119.914 0.055 0.000 2.370 127 V HA 0.330 4.457 4.120 0.011 0.000 0.283 127 V C -0.625 175.548 176.094 0.132 0.000 1.023 127 V CA -0.717 61.647 62.300 0.107 0.000 0.857 127 V CB 1.397 33.244 31.823 0.041 0.000 0.985 127 V HN 0.797 nan 8.190 nan 0.000 0.443 128 Y N 5.876 126.220 120.300 0.074 0.000 2.365 128 Y HA 0.539 5.097 4.550 0.013 0.000 0.340 128 Y C 0.094 176.062 175.900 0.112 0.000 1.016 128 Y CA -0.325 57.802 58.100 0.045 0.000 1.196 128 Y CB 0.770 39.211 38.460 -0.031 0.000 1.167 128 Y HN 0.521 nan 8.280 nan 0.000 0.509 129 I N 6.850 127.485 120.570 0.108 0.000 2.354 129 I HA 0.405 4.582 4.170 0.011 0.000 0.286 129 I C -0.330 175.895 176.117 0.180 0.000 1.007 129 I CA -0.713 60.732 61.300 0.242 0.000 1.167 129 I CB 1.178 39.309 38.000 0.217 0.000 1.320 129 I HN 0.683 nan 8.210 nan 0.000 0.458 130 A N 5.681 128.695 122.820 0.324 0.000 2.276 130 A HA 0.863 5.190 4.320 0.011 0.000 0.300 130 A C -0.085 177.620 177.584 0.202 0.000 1.235 130 A CA -0.222 51.984 52.037 0.282 0.000 0.867 130 A CB 0.641 19.811 19.000 0.284 0.000 1.137 130 A HN 0.814 nan 8.150 nan 0.000 0.527 131 A N 2.701 125.586 122.820 0.108 0.000 2.527 131 A HA 0.901 5.228 4.320 0.011 0.000 0.293 131 A C -0.493 177.112 177.584 0.036 0.000 1.117 131 A CA -0.716 51.399 52.037 0.129 0.000 0.723 131 A CB 1.555 20.624 19.000 0.116 0.000 1.313 131 A HN 0.857 nan 8.150 nan 0.000 0.411 132 K N 0.560 121.006 120.400 0.076 0.000 2.543 132 K HA 0.403 4.730 4.320 0.011 0.000 0.255 132 K C -1.044 175.594 176.600 0.065 0.000 0.934 132 K CA -0.603 55.639 56.287 -0.074 0.000 0.810 132 K CB 1.736 33.906 32.500 -0.549 0.000 1.315 132 K HN 0.769 nan 8.250 nan 0.000 0.433 133 R N 1.733 122.221 120.500 -0.019 0.000 2.449 133 R HA 0.215 4.562 4.340 0.011 0.000 0.296 133 R C -0.795 175.455 176.300 -0.083 0.000 1.047 133 R CA -0.014 55.980 56.100 -0.178 0.000 1.018 133 R CB 0.678 30.802 30.300 -0.294 0.000 0.962 133 R HN 0.194 nan 8.270 nan 0.000 0.428 134 V N 4.061 123.946 119.914 -0.048 0.000 2.524 134 V HA 0.097 4.224 4.120 0.011 0.000 0.297 134 V C -0.616 175.459 176.094 -0.032 0.000 1.035 134 V CA -0.815 61.492 62.300 0.010 0.000 0.867 134 V CB 1.771 33.669 31.823 0.125 0.000 1.004 134 V HN 0.878 nan 8.190 nan 0.000 0.426 135 D N 4.090 124.465 120.400 -0.042 0.000 2.708 135 D HA -0.191 4.455 4.640 0.011 0.000 0.236 135 D C 1.343 177.593 176.300 -0.083 0.000 1.146 135 D CA 1.852 55.822 54.000 -0.051 0.000 0.662 135 D CB -1.081 39.702 40.800 -0.027 0.000 1.059 135 D HN 1.520 nan 8.370 nan 0.000 0.428 136 G N -0.574 108.146 108.800 -0.134 0.000 2.162 136 G HA2 -0.331 3.636 3.960 0.011 0.000 0.260 136 G HA3 -0.331 3.636 3.960 0.011 0.000 0.260 136 G C 0.025 174.780 174.900 -0.243 0.000 0.976 136 G CA 0.594 45.585 45.100 -0.181 0.000 0.655 136 G HN 0.514 nan 8.290 nan 0.000 0.533 137 E N -0.826 119.236 120.200 -0.230 0.000 2.248 137 E HA 0.547 4.904 4.350 0.011 0.000 0.267 137 E C -0.867 175.586 176.600 -0.246 0.000 0.877 137 E CA -1.032 55.235 56.400 -0.222 0.000 0.759 137 E CB 1.176 30.841 29.700 -0.059 0.000 1.182 137 E HN 0.045 nan 8.360 nan 0.000 0.418 138 F N 2.669 122.515 119.950 -0.173 0.000 2.472 138 F HA 0.193 4.726 4.527 0.009 0.000 0.364 138 F C 0.421 176.235 175.800 0.023 0.000 1.090 138 F CA 0.085 58.008 58.000 -0.128 0.000 1.188 138 F CB 0.352 39.176 39.000 -0.294 0.000 1.105 138 F HN 0.159 nan 8.300 nan 0.000 0.536 139 M N 3.684 123.462 119.600 0.297 0.000 2.456 139 M HA 0.366 4.853 4.480 0.011 0.000 0.324 139 M C -0.717 175.798 176.300 0.359 0.000 1.124 139 M CA -0.979 54.490 55.300 0.282 0.000 0.959 139 M CB 1.877 34.656 32.600 0.299 0.000 1.692 139 M HN 0.059 nan 8.290 nan 0.000 0.444 140 V N 3.311 123.347 119.914 0.204 0.000 2.555 140 V HA 0.301 4.428 4.120 0.011 0.000 0.286 140 V C -0.436 175.744 176.094 0.144 0.000 1.044 140 V CA 0.069 62.471 62.300 0.171 0.000 1.026 140 V CB 0.048 31.833 31.823 -0.063 0.000 0.981 140 V HN 0.606 nan 8.190 nan 0.000 0.480 141 F N 2.505 122.464 119.950 0.015 0.000 2.508 141 F HA 0.641 5.175 4.527 0.012 0.000 0.325 141 F C 0.693 176.509 175.800 0.026 0.000 1.090 141 F CA -0.570 57.447 58.000 0.028 0.000 0.945 141 F CB 2.409 41.440 39.000 0.050 0.000 1.156 141 F HN 0.603 nan 8.300 nan 0.000 0.463 142 T N -2.199 112.448 114.554 0.156 0.000 2.905 142 T HA 0.466 4.823 4.350 0.011 0.000 0.283 142 T C -1.042 173.785 174.700 0.212 0.000 1.031 142 T CA -0.784 61.358 62.100 0.070 0.000 1.002 142 T CB 0.850 69.664 68.868 -0.090 0.000 1.200 142 T HN 0.541 nan 8.240 nan 0.000 0.560 143 Y N -0.073 120.289 120.300 0.104 0.000 3.091 143 Y HA -0.150 4.407 4.550 0.011 0.000 0.189 143 Y C 0.956 176.915 175.900 0.097 0.000 1.520 143 Y CA 0.490 58.651 58.100 0.103 0.000 1.121 143 Y CB -2.911 35.599 38.460 0.083 0.000 1.411 143 Y HN 1.030 nan 8.280 nan 0.000 0.459 144 S N -1.372 114.407 115.700 0.131 0.000 3.628 144 S HA -0.055 4.422 4.470 0.011 0.000 0.373 144 S C 1.413 176.070 174.600 0.094 0.000 0.968 144 S CA 1.500 59.742 58.200 0.070 0.000 1.215 144 S CB -1.367 61.887 63.200 0.089 0.000 0.912 144 S HN 2.309 nan 8.310 nan 0.000 0.495 145 G N -0.208 108.674 108.800 0.136 0.000 2.153 145 G HA2 -0.356 3.611 3.960 0.011 0.000 0.252 145 G HA3 -0.356 3.611 3.960 0.011 0.000 0.252 145 G C 0.703 175.752 174.900 0.248 0.000 0.994 145 G CA 1.250 46.439 45.100 0.149 0.000 0.698 145 G HN 1.617 nan 8.290 nan 0.000 0.521 146 T N -3.375 111.382 114.554 0.339 0.000 2.969 146 T HA 0.380 4.737 4.350 0.011 0.000 0.250 146 T C 0.807 175.714 174.700 0.345 0.000 1.021 146 T CA 1.049 63.331 62.100 0.303 0.000 1.003 146 T CB 0.463 69.442 68.868 0.185 0.000 1.040 146 T HN 0.485 nan 8.240 nan 0.000 0.492 147 K N 2.188 122.773 120.400 0.309 0.000 2.367 147 K HA 0.308 4.635 4.320 0.011 0.000 0.263 147 K C -0.911 175.496 176.600 -0.322 0.000 1.000 147 K CA -0.687 55.639 56.287 0.065 0.000 0.891 147 K CB 0.759 33.337 32.500 0.129 0.000 1.117 147 K HN 0.036 nan 8.250 nan 0.000 0.443 148 N N 3.343 121.646 118.700 -0.662 0.000 2.400 148 N HA -0.053 4.694 4.740 0.011 0.000 0.267 148 N C 0.738 175.914 175.510 -0.557 0.000 1.208 148 N CA 0.273 52.606 53.050 -1.195 0.000 0.951 148 N CB 1.135 39.135 38.487 -0.811 0.000 1.227 148 N HN 0.728 nan 8.380 nan 0.000 0.488 149 T N 0.701 114.980 114.554 -0.458 0.000 3.051 149 T HA 0.055 4.412 4.350 0.011 0.000 0.269 149 T C 1.352 175.929 174.700 -0.207 0.000 1.127 149 T CA 0.701 62.645 62.100 -0.260 0.000 1.107 149 T CB -0.404 68.309 68.868 -0.257 0.000 0.898 149 T HN 0.603 nan 8.240 nan 0.000 0.517 150 G N 1.224 109.896 108.800 -0.212 0.000 2.168 150 G HA2 -0.232 3.735 3.960 0.011 0.000 0.263 150 G HA3 -0.232 3.735 3.960 0.011 0.000 0.263 150 G C 0.020 174.878 174.900 -0.071 0.000 0.977 150 G CA 0.266 45.295 45.100 -0.118 0.000 0.659 150 G HN 0.692 nan 8.290 nan 0.000 0.533 151 I N 1.054 121.568 120.570 -0.093 0.000 2.353 151 I HA 0.362 4.539 4.170 0.011 0.000 0.293 151 I C 1.060 177.204 176.117 0.045 0.000 0.992 151 I CA -0.959 60.318 61.300 -0.038 0.000 1.268 151 I CB 1.284 39.207 38.000 -0.129 0.000 1.387 151 I HN -0.067 nan 8.210 nan 0.000 0.478 152 L N 5.932 127.220 121.223 0.109 0.000 2.462 152 L HA -0.033 4.314 4.340 0.011 0.000 0.272 152 L C 1.364 178.388 176.870 0.257 0.000 1.166 152 L CA -0.178 54.768 54.840 0.176 0.000 0.880 152 L CB 0.621 42.786 42.059 0.176 0.000 1.142 152 L HN 0.638 nan 8.230 nan 0.000 0.473 153 L N 4.787 126.187 121.223 0.296 0.000 2.034 153 L HA -0.269 4.078 4.340 0.011 0.000 0.217 153 L C 2.778 179.863 176.870 0.358 0.000 1.077 153 L CA 2.280 57.325 54.840 0.342 0.000 0.769 153 L CB -0.568 41.675 42.059 0.308 0.000 0.890 153 L HN 0.791 nan 8.230 nan 0.000 0.435 154 R N -1.428 119.316 120.500 0.408 0.000 2.120 154 R HA -0.134 4.213 4.340 0.011 0.000 0.234 154 R C 1.699 178.104 176.300 0.174 0.000 1.123 154 R CA 1.665 57.931 56.100 0.276 0.000 0.975 154 R CB -0.860 29.611 30.300 0.285 0.000 0.866 154 R HN 0.355 nan 8.270 nan 0.000 0.446 155 D N 0.323 120.849 120.400 0.211 0.000 2.091 155 D HA -0.178 4.469 4.640 0.011 0.000 0.199 155 D C 1.581 178.031 176.300 0.250 0.000 0.980 155 D CA 1.092 55.207 54.000 0.192 0.000 0.831 155 D CB -0.603 40.312 40.800 0.192 0.000 0.987 155 D HN 0.371 nan 8.370 nan 0.000 0.460 156 W N 1.650 122.991 121.300 0.068 0.000 2.338 156 W HA -0.204 4.462 4.660 0.011 0.000 0.304 156 W C 1.833 178.378 176.519 0.043 0.000 1.212 156 W CA 0.676 58.055 57.345 0.057 0.000 1.264 156 W CB 0.016 29.518 29.460 0.070 0.000 1.142 156 W HN -0.213 nan 8.180 nan 0.000 0.512 157 V N 0.690 120.623 119.914 0.033 0.000 2.287 157 V HA -0.346 3.781 4.120 0.011 0.000 0.248 157 V C 2.155 178.154 176.094 -0.159 0.000 1.053 157 V CA 1.902 64.132 62.300 -0.117 0.000 1.027 157 V CB -1.065 30.750 31.823 -0.013 0.000 0.646 157 V HN 0.076 nan 8.190 nan 0.000 0.447 158 V N -0.272 119.599 119.914 -0.072 0.000 2.343 158 V HA -0.231 3.896 4.120 0.011 0.000 0.247 158 V C 2.517 178.549 176.094 -0.104 0.000 1.051 158 V CA 2.219 64.479 62.300 -0.066 0.000 1.036 158 V CB -0.564 31.249 31.823 -0.017 0.000 0.654 158 V HN 0.600 nan 8.190 nan 0.000 0.451 159 E N 0.263 120.393 120.200 -0.116 0.000 2.072 159 E HA -0.144 4.212 4.350 0.011 0.000 0.191 159 E C 2.069 178.483 176.600 -0.310 0.000 0.985 159 E CA 1.394 57.713 56.400 -0.136 0.000 0.801 159 E CB -0.407 29.295 29.700 0.003 0.000 0.750 159 E HN 0.311 nan 8.360 nan 0.000 0.452 160 V N 1.015 120.584 119.914 -0.575 0.000 2.295 160 V HA -0.261 3.866 4.120 0.011 0.000 0.246 160 V C 2.460 178.379 176.094 -0.291 0.000 1.049 160 V CA 2.292 64.235 62.300 -0.596 0.000 1.024 160 V CB -0.568 30.767 31.823 -0.814 0.000 0.648 160 V HN 0.423 nan 8.190 nan 0.000 0.447 161 E N 0.369 120.433 120.200 -0.226 0.000 2.038 161 E HA -0.326 4.031 4.350 0.011 0.000 0.195 161 E C 2.331 178.870 176.600 -0.102 0.000 1.000 161 E CA 1.971 58.288 56.400 -0.139 0.000 0.803 161 E CB -0.205 29.427 29.700 -0.113 0.000 0.750 161 E HN 0.563 nan 8.360 nan 0.000 0.448 162 K N 0.266 120.608 120.400 -0.097 0.000 2.074 162 K HA -0.183 4.144 4.320 0.011 0.000 0.209 162 K C 2.085 178.651 176.600 -0.057 0.000 1.048 162 K CA 1.494 57.743 56.287 -0.064 0.000 0.926 162 K CB -0.007 32.465 32.500 -0.048 0.000 0.713 162 K HN 0.045 nan 8.250 nan 0.000 0.444 163 R N -0.978 119.474 120.500 -0.079 0.000 2.280 163 R HA -0.007 4.340 4.340 0.011 0.000 0.207 163 R C 1.066 177.345 176.300 -0.034 0.000 1.043 163 R CA 0.988 57.058 56.100 -0.050 0.000 1.006 163 R CB 0.216 30.480 30.300 -0.061 0.000 0.885 163 R HN 0.585 nan 8.270 nan 0.000 0.467 164 G N 0.201 108.973 108.800 -0.047 0.000 2.138 164 G HA2 -0.225 3.742 3.960 0.011 0.000 0.193 164 G HA3 -0.225 3.742 3.960 0.011 0.000 0.193 164 G C 0.208 175.093 174.900 -0.025 0.000 0.998 164 G CA -0.071 45.013 45.100 -0.027 0.000 0.668 164 G HN 0.523 nan 8.290 nan 0.000 0.516 165 A N 0.030 122.818 122.820 -0.052 0.000 2.498 165 A HA 0.612 4.939 4.320 0.011 0.000 0.239 165 A C 1.680 179.240 177.584 -0.040 0.000 1.068 165 A CA 1.400 53.409 52.037 -0.047 0.000 0.766 165 A CB 0.528 19.477 19.000 -0.085 0.000 1.003 165 A HN 1.525 nan 8.150 nan 0.000 0.497 166 G N 0.193 108.979 108.800 -0.023 0.000 2.662 166 G HA2 0.357 4.324 3.960 0.011 0.000 0.212 166 G HA3 0.357 4.324 3.960 0.011 0.000 0.212 166 G C 0.425 175.307 174.900 -0.030 0.000 1.141 166 G CA 0.760 45.848 45.100 -0.021 0.000 0.797 166 G HN 0.791 nan 8.290 nan 0.000 0.531 167 E N -1.250 118.928 120.200 -0.035 0.000 2.388 167 E HA 0.507 4.864 4.350 0.011 0.000 0.280 167 E C -1.902 174.668 176.600 -0.049 0.000 1.019 167 E CA -0.697 55.679 56.400 -0.039 0.000 0.806 167 E CB 2.113 31.798 29.700 -0.024 0.000 1.246 167 E HN -0.028 nan 8.360 nan 0.000 0.443 168 I N 2.612 123.142 120.570 -0.066 0.000 2.466 168 I HA 0.307 4.484 4.170 0.011 0.000 0.289 168 I C -0.766 175.278 176.117 -0.121 0.000 1.026 168 I CA -0.939 60.309 61.300 -0.086 0.000 1.078 168 I CB 1.886 39.826 38.000 -0.100 0.000 1.249 168 I HN 0.233 nan 8.210 nan 0.000 0.429 169 V N 7.160 126.970 119.914 -0.174 0.000 2.432 169 V HA 0.229 4.356 4.120 0.011 0.000 0.275 169 V C -0.201 175.604 176.094 -0.481 0.000 1.043 169 V CA -0.520 61.573 62.300 -0.344 0.000 0.925 169 V CB 1.409 32.949 31.823 -0.471 0.000 0.985 169 V HN 0.360 nan 8.190 nan 0.000 0.466 170 L N 5.487 126.492 121.223 -0.364 0.000 2.283 170 L HA 0.722 5.069 4.340 0.011 0.000 0.281 170 L C 0.572 177.265 176.870 -0.295 0.000 1.033 170 L CA 0.193 54.859 54.840 -0.291 0.000 0.848 170 L CB 0.787 42.731 42.059 -0.191 0.000 1.226 170 L HN 0.707 nan 8.230 nan 0.000 0.429 171 G N 2.078 110.666 108.800 -0.354 0.000 2.319 171 G HA2 0.372 4.339 3.960 0.011 0.000 0.308 171 G HA3 0.372 4.339 3.960 0.011 0.000 0.308 171 G C -0.611 174.272 174.900 -0.029 0.000 1.117 171 G CA -0.397 44.641 45.100 -0.103 0.000 0.903 171 G HN 0.533 nan 8.290 nan 0.000 0.436 172 S N 2.882 118.552 115.700 -0.050 0.000 2.399 172 S HA 0.201 4.678 4.470 0.011 0.000 0.301 172 S C 1.648 176.206 174.600 -0.070 0.000 1.093 172 S CA -0.812 57.355 58.200 -0.057 0.000 1.077 172 S CB 0.038 63.201 63.200 -0.061 0.000 0.980 172 S HN 0.428 nan 8.310 nan 0.000 0.494 173 I N 3.600 124.125 120.570 -0.075 0.000 2.127 173 I HA -0.188 3.989 4.170 0.011 0.000 0.241 173 I C 1.910 177.955 176.117 -0.121 0.000 1.075 173 I CA 1.207 62.441 61.300 -0.108 0.000 1.334 173 I CB -0.259 37.620 38.000 -0.201 0.000 1.040 173 I HN 0.519 nan 8.210 nan 0.000 0.405 174 D N 0.698 121.024 120.400 -0.124 0.000 2.292 174 D HA -0.186 4.461 4.640 0.011 0.000 0.205 174 D C 2.008 178.247 176.300 -0.102 0.000 0.994 174 D CA 1.052 54.989 54.000 -0.105 0.000 0.897 174 D CB -0.262 40.485 40.800 -0.088 0.000 0.907 174 D HN 0.360 nan 8.370 nan 0.000 0.467 175 R N -0.117 120.315 120.500 -0.113 0.000 2.317 175 R HA 0.125 4.472 4.340 0.011 0.000 0.208 175 R C 0.722 176.931 176.300 -0.152 0.000 0.914 175 R CA -0.402 55.614 56.100 -0.141 0.000 1.060 175 R CB -0.289 29.910 30.300 -0.169 0.000 1.015 175 R HN 0.194 nan 8.270 nan 0.000 0.498 176 L N 1.494 122.638 121.223 -0.132 0.000 2.601 176 L HA 0.047 4.393 4.340 0.011 0.000 0.277 176 L C 1.099 177.907 176.870 -0.102 0.000 1.219 176 L CA 1.437 56.202 54.840 -0.125 0.000 0.915 176 L CB 0.355 42.356 42.059 -0.097 0.000 1.160 176 L HN 0.594 nan 8.230 nan 0.000 0.494 177 G N 1.862 110.601 108.800 -0.101 0.000 2.196 177 G HA2 -0.424 3.543 3.960 0.011 0.000 0.268 177 G HA3 -0.424 3.543 3.960 0.011 0.000 0.268 177 G C 0.880 175.731 174.900 -0.081 0.000 0.975 177 G CA 1.114 46.170 45.100 -0.073 0.000 0.648 177 G HN 0.977 nan 8.290 nan 0.000 0.538 178 T N -2.894 111.592 114.554 -0.114 0.000 3.014 178 T HA 0.265 4.622 4.350 0.011 0.000 0.263 178 T C 1.452 176.089 174.700 -0.106 0.000 1.078 178 T CA 1.449 63.484 62.100 -0.108 0.000 1.135 178 T CB -0.008 68.786 68.868 -0.122 0.000 0.895 178 T HN 0.707 nan 8.240 nan 0.000 0.480 179 K N -0.052 120.267 120.400 -0.135 0.000 3.472 179 K HA -0.130 4.197 4.320 0.011 0.000 0.315 179 K C 1.106 177.682 176.600 -0.040 0.000 1.320 179 K CA 1.011 57.247 56.287 -0.085 0.000 0.962 179 K CB -2.075 30.405 32.500 -0.033 0.000 1.251 179 K HN 0.434 nan 8.250 nan 0.000 0.443 180 S N -0.572 115.029 115.700 -0.165 0.000 2.539 180 S HA 0.481 4.958 4.470 0.011 0.000 0.221 180 S C 0.355 174.620 174.600 -0.559 0.000 0.987 180 S CA 0.113 58.213 58.200 -0.168 0.000 0.929 180 S CB 1.400 64.535 63.200 -0.109 0.000 0.832 180 S HN 0.725 nan 8.310 nan 0.000 0.492 181 G N 0.565 108.797 108.800 -0.946 0.000 2.317 181 G HA2 0.166 4.133 3.960 0.011 0.000 0.445 181 G HA3 0.166 4.133 3.960 0.011 0.000 0.445 181 G C -1.369 173.171 174.900 -0.600 0.000 1.486 181 G CA -1.151 43.273 45.100 -1.126 0.000 0.991 181 G HN 0.078 nan 8.290 nan 0.000 0.660 182 Y N 0.232 120.274 120.300 -0.430 0.000 2.330 182 Y HA 0.380 4.937 4.550 0.010 0.000 0.341 182 Y C 1.156 176.919 175.900 -0.228 0.000 1.278 182 Y CA 0.312 58.223 58.100 -0.315 0.000 1.453 182 Y CB 0.813 39.079 38.460 -0.323 0.000 1.342 182 Y HN 0.459 nan 8.280 nan 0.000 0.590 183 D N 0.986 121.383 120.400 -0.006 0.000 2.455 183 D HA 0.002 4.648 4.640 0.011 0.000 0.234 183 D C 1.011 177.294 176.300 -0.027 0.000 1.224 183 D CA 0.181 54.162 54.000 -0.031 0.000 0.999 183 D CB 0.206 40.983 40.800 -0.038 0.000 1.072 183 D HN 0.742 nan 8.370 nan 0.000 0.514 184 T N -0.180 114.364 114.554 -0.017 0.000 2.951 184 T HA -0.135 4.222 4.350 0.011 0.000 0.268 184 T C 1.546 176.255 174.700 0.015 0.000 1.073 184 T CA 0.682 62.773 62.100 -0.014 0.000 1.134 184 T CB 0.034 68.899 68.868 -0.004 0.000 0.884 184 T HN 0.419 nan 8.240 nan 0.000 0.479 185 E N 0.724 120.952 120.200 0.046 0.000 2.051 185 E HA -0.176 4.181 4.350 0.011 0.000 0.192 185 E C 2.217 178.885 176.600 0.114 0.000 0.991 185 E CA 1.270 57.734 56.400 0.108 0.000 0.799 185 E CB -0.284 29.503 29.700 0.144 0.000 0.748 185 E HN 0.590 nan 8.360 nan 0.000 0.449 186 M N 0.602 120.205 119.600 0.004 0.000 2.086 186 M HA -0.193 4.294 4.480 0.011 0.000 0.261 186 M C 2.157 178.364 176.300 -0.156 0.000 1.067 186 M CA 1.528 56.629 55.300 -0.331 0.000 1.116 186 M CB -0.189 32.115 32.600 -0.494 0.000 1.348 186 M HN 0.156 nan 8.290 nan 0.000 0.407 187 I N 0.006 120.517 120.570 -0.099 0.000 2.113 187 I HA -0.375 3.802 4.170 0.011 0.000 0.242 187 I C 2.476 178.582 176.117 -0.018 0.000 1.064 187 I CA 1.731 62.987 61.300 -0.072 0.000 1.320 187 I CB -0.569 37.377 38.000 -0.090 0.000 1.028 187 I HN 0.331 nan 8.210 nan 0.000 0.406 188 R N -0.354 120.161 120.500 0.026 0.000 2.148 188 R HA -0.123 4.224 4.340 0.011 0.000 0.223 188 R C 2.266 178.612 176.300 0.077 0.000 1.088 188 R CA 1.084 57.212 56.100 0.046 0.000 0.985 188 R CB -0.298 30.040 30.300 0.064 0.000 0.880 188 R HN 0.274 nan 8.270 nan 0.000 0.451 189 F N 0.394 120.323 119.950 -0.034 0.000 2.171 189 F HA -0.179 4.354 4.527 0.009 0.000 0.300 189 F C 1.753 177.527 175.800 -0.045 0.000 1.090 189 F CA 1.244 59.236 58.000 -0.013 0.000 1.293 189 F CB 0.104 39.100 39.000 -0.006 0.000 1.013 189 F HN -0.264 nan 8.300 nan 0.000 0.486 190 V N -0.031 119.856 119.914 -0.045 0.000 2.725 190 V HA -0.089 4.038 4.120 0.011 0.000 0.247 190 V C 2.317 178.336 176.094 -0.124 0.000 1.058 190 V CA 1.303 63.538 62.300 -0.107 0.000 1.080 190 V CB -0.412 31.390 31.823 -0.035 0.000 0.713 190 V HN 0.195 nan 8.190 nan 0.000 0.465 191 R N 2.068 122.516 120.500 -0.085 0.000 2.112 191 R HA -0.159 4.187 4.340 0.011 0.000 0.242 191 R C -0.214 176.036 176.300 -0.083 0.000 1.137 191 R CA 2.568 58.626 56.100 -0.070 0.000 0.944 191 R CB -1.758 28.518 30.300 -0.040 0.000 0.857 191 R HN 0.455 nan 8.270 nan 0.000 0.435 192 P HA -0.081 nan 4.420 nan 0.000 0.230 192 P C 0.652 177.884 177.300 -0.114 0.000 1.158 192 P CA 1.104 64.145 63.100 -0.099 0.000 0.769 192 P CB 0.031 31.669 31.700 -0.103 0.000 0.807 193 L N -1.670 119.467 121.223 -0.144 0.000 2.567 193 L HA 0.182 4.529 4.340 0.011 0.000 0.225 193 L C 1.151 177.964 176.870 -0.095 0.000 1.119 193 L CA 0.443 55.203 54.840 -0.134 0.000 0.871 193 L CB -0.136 41.816 42.059 -0.178 0.000 1.036 193 L HN 0.014 nan 8.230 nan 0.000 0.459 194 T N -1.572 112.930 114.554 -0.086 0.000 2.932 194 T HA 0.228 4.585 4.350 0.011 0.000 0.318 194 T C 0.547 175.210 174.700 -0.062 0.000 1.265 194 T CA -0.113 61.943 62.100 -0.074 0.000 1.036 194 T CB 1.640 70.459 68.868 -0.082 0.000 1.209 194 T HN 0.097 nan 8.240 nan 0.000 0.484 195 T N 1.908 116.429 114.554 -0.055 0.000 3.069 195 T HA 0.397 4.754 4.350 0.011 0.000 0.252 195 T C 0.919 175.592 174.700 -0.045 0.000 1.053 195 T CA -0.276 61.797 62.100 -0.046 0.000 0.964 195 T CB -0.353 68.492 68.868 -0.039 0.000 1.005 195 T HN 0.463 nan 8.240 nan 0.000 0.532 196 L N 1.912 123.102 121.223 -0.054 0.000 2.467 196 L HA 0.313 4.659 4.340 0.011 0.000 0.270 196 L C -2.133 174.709 176.870 -0.047 0.000 1.205 196 L CA -2.171 52.638 54.840 -0.052 0.000 0.828 196 L CB 0.107 42.126 42.059 -0.067 0.000 1.101 196 L HN -0.005 nan 8.230 nan 0.000 0.479 197 P HA 0.106 nan 4.420 nan 0.000 0.267 197 P C -0.760 176.514 177.300 -0.043 0.000 1.205 197 P CA 0.399 63.480 63.100 -0.031 0.000 0.765 197 P CB 0.325 32.012 31.700 -0.022 0.000 0.828 198 I N 4.644 125.190 120.570 -0.041 0.000 2.339 198 I HA 0.311 4.488 4.170 0.011 0.000 0.290 198 I C 0.259 176.336 176.117 -0.067 0.000 0.994 198 I CA -0.619 60.642 61.300 -0.065 0.000 1.191 198 I CB 0.917 38.874 38.000 -0.071 0.000 1.343 198 I HN 0.137 nan 8.210 nan 0.000 0.458 199 I N 6.186 126.696 120.570 -0.099 0.000 2.312 199 I HA 0.368 4.545 4.170 0.011 0.000 0.290 199 I C 0.627 176.630 176.117 -0.191 0.000 1.008 199 I CA -0.227 61.005 61.300 -0.113 0.000 1.226 199 I CB 1.439 39.383 38.000 -0.094 0.000 1.371 199 I HN 0.598 nan 8.210 nan 0.000 0.468 200 A N 6.719 129.365 122.820 -0.289 0.000 2.440 200 A HA 0.279 4.606 4.320 0.011 0.000 0.251 200 A C -0.435 177.017 177.584 -0.221 0.000 1.089 200 A CA 0.247 52.033 52.037 -0.417 0.000 0.779 200 A CB 0.022 18.440 19.000 -0.970 0.000 1.022 200 A HN 0.856 nan 8.150 nan 0.000 0.492 201 H N 1.128 120.118 119.070 -0.133 0.000 2.894 201 H HA 0.584 5.147 4.556 0.011 0.000 0.367 201 H C -0.945 174.455 175.328 0.120 0.000 1.144 201 H CA -0.897 55.185 56.048 0.058 0.000 1.180 201 H CB 0.916 30.669 29.762 -0.016 0.000 1.758 201 H HN 0.871 nan 8.280 nan 0.000 0.541 202 R N 1.480 121.838 120.500 -0.237 0.000 1.144 202 R HA -0.118 4.229 4.340 0.011 0.000 0.425 202 R C 0.352 176.441 176.300 -0.351 0.000 1.320 202 R CA 1.135 57.014 56.100 -0.369 0.000 0.888 202 R CB -1.381 28.759 30.300 -0.268 0.000 2.911 202 R HN 1.137 nan 8.270 nan 0.000 0.510 203 G N 0.225 108.749 108.800 -0.460 0.000 2.380 203 G HA2 0.018 3.985 3.960 0.011 0.000 0.197 203 G HA3 0.018 3.985 3.960 0.011 0.000 0.197 203 G C 0.264 174.769 174.900 -0.659 0.000 1.001 203 G CA -0.132 44.672 45.100 -0.494 0.000 0.668 203 G HN 1.329 nan 8.290 nan 0.000 0.483 204 A N 0.609 122.861 122.820 -0.947 0.000 2.511 204 A HA 0.620 4.947 4.320 0.011 0.000 0.242 204 A C 1.462 178.928 177.584 -0.197 0.000 1.069 204 A CA 1.622 53.212 52.037 -0.744 0.000 0.763 204 A CB 0.611 19.074 19.000 -0.894 0.000 1.001 204 A HN 1.692 nan 8.150 nan 0.000 0.498 205 G N 1.397 110.317 108.800 0.200 0.000 2.535 205 G HA2 0.331 4.298 3.960 0.011 0.000 0.191 205 G HA3 0.331 4.298 3.960 0.011 0.000 0.191 205 G C 0.267 175.152 174.900 -0.024 0.000 1.242 205 G CA 0.413 45.561 45.100 0.081 0.000 0.797 205 G HN 0.921 nan 8.290 nan 0.000 0.863 206 K N -0.792 119.492 120.400 -0.194 0.000 2.533 206 K HA 0.563 4.890 4.320 0.011 0.000 0.272 206 K C 0.656 177.194 176.600 -0.104 0.000 0.985 206 K CA -0.898 55.227 56.287 -0.270 0.000 0.876 206 K CB 1.376 33.614 32.500 -0.436 0.000 1.452 206 K HN -0.101 nan 8.250 nan 0.000 0.439 207 M N 0.843 120.371 119.600 -0.121 0.000 2.106 207 M HA -0.185 4.302 4.480 0.011 0.000 0.259 207 M C 1.070 177.374 176.300 0.007 0.000 1.068 207 M CA 1.976 57.216 55.300 -0.100 0.000 1.100 207 M CB -0.452 31.851 32.600 -0.496 0.000 1.351 207 M HN 0.725 nan 8.290 nan 0.000 0.404 208 E N -0.479 119.605 120.200 -0.194 0.000 2.209 208 E HA -0.188 4.168 4.350 0.011 0.000 0.196 208 E C 1.606 178.337 176.600 0.219 0.000 0.993 208 E CA 1.213 57.642 56.400 0.048 0.000 0.819 208 E CB -0.487 29.199 29.700 -0.023 0.000 0.745 208 E HN 0.637 nan 8.360 nan 0.000 0.477 209 H N -1.521 117.627 119.070 0.130 0.000 2.456 209 H HA -0.087 4.475 4.556 0.010 0.000 0.296 209 H C 1.331 176.699 175.328 0.066 0.000 1.079 209 H CA 0.753 56.822 56.048 0.034 0.000 1.322 209 H CB -0.023 29.647 29.762 -0.153 0.000 1.388 209 H HN 0.179 nan 8.280 nan 0.000 0.538 210 F N -0.217 119.878 119.950 0.241 0.000 2.187 210 F HA -0.135 4.398 4.527 0.010 0.000 0.295 210 F C 2.336 178.147 175.800 0.018 0.000 1.091 210 F CA 0.260 58.304 58.000 0.073 0.000 1.308 210 F CB -0.237 38.866 39.000 0.171 0.000 1.030 210 F HN 0.079 nan 8.300 nan 0.000 0.487 211 L N 0.877 122.371 121.223 0.452 0.000 1.990 211 L HA -0.246 4.101 4.340 0.011 0.000 0.213 211 L C 2.088 179.105 176.870 0.246 0.000 1.072 211 L CA 1.974 57.059 54.840 0.408 0.000 0.755 211 L CB -0.923 41.383 42.059 0.412 0.000 0.889 211 L HN 0.158 nan 8.230 nan 0.000 0.432 212 E N -0.339 119.971 120.200 0.184 0.000 2.097 212 E HA -0.282 4.075 4.350 0.011 0.000 0.196 212 E C 2.153 178.771 176.600 0.030 0.000 1.000 212 E CA 1.367 57.832 56.400 0.108 0.000 0.804 212 E CB -0.438 29.327 29.700 0.108 0.000 0.740 212 E HN 0.698 nan 8.360 nan 0.000 0.454 213 A N 0.671 123.441 122.820 -0.084 0.000 1.902 213 A HA -0.167 4.159 4.320 0.011 0.000 0.217 213 A C 1.842 179.309 177.584 -0.195 0.000 1.181 213 A CA 1.232 53.101 52.037 -0.280 0.000 0.623 213 A CB -0.603 17.986 19.000 -0.685 0.000 0.818 213 A HN 0.165 nan 8.150 nan 0.000 0.443 214 F N -0.098 119.852 119.950 0.001 0.000 2.259 214 F HA 0.030 4.561 4.527 0.008 0.000 0.298 214 F C 2.026 177.834 175.800 0.013 0.000 1.088 214 F CA 0.484 58.490 58.000 0.010 0.000 1.358 214 F CB -0.780 38.252 39.000 0.054 0.000 1.040 214 F HN 0.074 nan 8.300 nan 0.000 0.505 215 L N -0.426 120.921 121.223 0.207 0.000 2.131 215 L HA -0.173 4.174 4.340 0.011 0.000 0.210 215 L C 2.505 179.421 176.870 0.076 0.000 1.092 215 L CA 1.117 56.028 54.840 0.119 0.000 0.759 215 L CB -0.914 41.204 42.059 0.098 0.000 0.903 215 L HN 0.122 nan 8.230 nan 0.000 0.435 216 A N -0.655 122.197 122.820 0.053 0.000 2.168 216 A HA 0.216 4.543 4.320 0.011 0.000 0.215 216 A C 1.755 179.352 177.584 0.021 0.000 1.152 216 A CA 1.038 53.089 52.037 0.024 0.000 0.716 216 A CB -0.318 18.678 19.000 -0.007 0.000 0.794 216 A HN 0.543 nan 8.150 nan 0.000 0.465 217 G N -2.681 106.148 108.800 0.048 0.000 2.192 217 G HA2 0.208 4.174 3.960 0.011 0.000 0.193 217 G HA3 0.208 4.174 3.960 0.011 0.000 0.193 217 G C 0.334 175.261 174.900 0.045 0.000 0.999 217 G CA 0.039 45.162 45.100 0.039 0.000 0.659 217 G HN 1.420 nan 8.290 nan 0.000 0.503 218 A N 0.327 123.186 122.820 0.065 0.000 2.407 218 A HA 0.561 4.888 4.320 0.011 0.000 0.248 218 A C 1.032 178.741 177.584 0.207 0.000 1.082 218 A CA 0.733 52.805 52.037 0.058 0.000 0.785 218 A CB 0.334 19.275 19.000 -0.099 0.000 1.020 218 A HN 0.198 nan 8.150 nan 0.000 0.489 219 D N 0.358 120.834 120.400 0.127 0.000 2.346 219 D HA 0.330 4.977 4.640 0.011 0.000 0.206 219 D C 0.466 176.885 176.300 0.197 0.000 1.001 219 D CA 1.414 55.483 54.000 0.115 0.000 0.871 219 D CB 0.429 41.247 40.800 0.031 0.000 0.943 219 D HN 0.687 nan 8.370 nan 0.000 0.518 220 A N 0.227 123.207 122.820 0.266 0.000 2.604 220 A HA 0.683 5.010 4.320 0.011 0.000 0.295 220 A C -1.636 176.014 177.584 0.109 0.000 1.067 220 A CA -0.524 51.682 52.037 0.281 0.000 0.683 220 A CB 1.838 20.906 19.000 0.113 0.000 1.281 220 A HN 0.014 nan 8.150 nan 0.000 0.407 221 A N 1.285 124.174 122.820 0.114 0.000 2.335 221 A HA 0.716 5.043 4.320 0.011 0.000 0.304 221 A C -0.430 177.226 177.584 0.119 0.000 1.118 221 A CA -0.498 51.435 52.037 -0.173 0.000 0.757 221 A CB 0.913 19.675 19.000 -0.396 0.000 1.188 221 A HN 0.838 nan 8.150 nan 0.000 0.460 222 K N 1.908 122.344 120.400 0.061 0.000 2.159 222 K HA 0.764 5.091 4.320 0.011 0.000 0.266 222 K C -0.373 176.392 176.600 0.274 0.000 0.975 222 K CA -0.136 56.226 56.287 0.125 0.000 0.865 222 K CB 1.320 33.754 32.500 -0.109 0.000 1.087 222 K HN 0.987 nan 8.250 nan 0.000 0.446 223 A N 3.135 126.076 122.820 0.202 0.000 2.583 223 A HA 0.514 4.841 4.320 0.011 0.000 0.289 223 A C -1.338 176.173 177.584 -0.121 0.000 1.151 223 A CA -0.589 51.450 52.037 0.003 0.000 0.695 223 A CB 1.365 20.192 19.000 -0.288 0.000 1.290 223 A HN 0.874 nan 8.150 nan 0.000 0.419 224 D N -1.160 119.075 120.400 -0.275 0.000 2.880 224 D HA 0.104 4.751 4.640 0.011 0.000 0.168 224 D C 1.731 177.533 176.300 -0.830 0.000 1.452 224 D CA 0.948 54.700 54.000 -0.413 0.000 1.553 224 D CB -0.559 40.252 40.800 0.019 0.000 1.386 224 D HN 0.685 nan 8.370 nan 0.000 0.208 225 S N 1.042 116.528 115.700 -0.357 0.000 2.400 225 S HA -0.263 4.214 4.470 0.011 0.000 0.234 225 S C 2.252 176.737 174.600 -0.192 0.000 1.049 225 S CA 2.406 60.458 58.200 -0.247 0.000 1.039 225 S CB -1.365 61.920 63.200 0.141 0.000 0.856 225 S HN 0.553 nan 8.310 nan 0.000 0.465 226 V N -2.059 117.707 119.914 -0.246 0.000 2.626 226 V HA 0.018 4.145 4.120 0.011 0.000 0.252 226 V C 2.098 178.131 176.094 -0.101 0.000 1.067 226 V CA 1.355 63.553 62.300 -0.170 0.000 1.081 226 V CB -1.429 30.259 31.823 -0.224 0.000 0.686 226 V HN 0.391 nan 8.190 nan 0.000 0.468 227 F N 1.414 121.300 119.950 -0.108 0.000 2.179 227 F HA 0.176 4.709 4.527 0.011 0.000 0.292 227 F C 2.558 178.501 175.800 0.239 0.000 1.089 227 F CA 1.310 59.334 58.000 0.040 0.000 1.295 227 F CB -1.500 37.452 39.000 -0.080 0.000 1.041 227 F HN 0.217 nan 8.300 nan 0.000 0.487 228 H N -1.715 117.512 119.070 0.261 0.000 2.387 228 H HA -0.153 4.410 4.556 0.012 0.000 0.299 228 H C 1.016 176.226 175.328 -0.195 0.000 1.099 228 H CA 1.391 57.450 56.048 0.020 0.000 1.315 228 H CB -0.226 29.225 29.762 -0.518 0.000 1.380 228 H HN 0.110 nan 8.280 nan 0.000 0.513 229 F N -0.104 119.965 119.950 0.199 0.000 2.641 229 F HA 0.256 4.790 4.527 0.011 0.000 0.302 229 F C 0.577 176.366 175.800 -0.018 0.000 1.098 229 F CA -0.399 57.627 58.000 0.045 0.000 1.318 229 F CB -0.054 38.980 39.000 0.056 0.000 1.035 229 F HN -0.071 nan 8.300 nan 0.000 0.551 230 R N -0.421 120.144 120.500 0.109 0.000 3.741 230 R HA -0.294 4.053 4.340 0.011 0.000 0.292 230 R C 0.999 177.365 176.300 0.111 0.000 1.176 230 R CA 0.994 57.141 56.100 0.078 0.000 0.794 230 R CB -2.413 27.829 30.300 -0.097 0.000 1.213 230 R HN 0.377 nan 8.270 nan 0.000 0.494 231 E N 0.449 120.727 120.200 0.131 0.000 2.118 231 E HA -0.058 4.299 4.350 0.011 0.000 0.195 231 E C 0.555 177.210 176.600 0.092 0.000 0.992 231 E CA 1.093 57.548 56.400 0.091 0.000 0.804 231 E CB 0.105 29.850 29.700 0.075 0.000 0.741 231 E HN 0.438 nan 8.360 nan 0.000 0.458 232 I N 0.801 121.465 120.570 0.157 0.000 2.478 232 I HA 0.144 4.321 4.170 0.011 0.000 0.287 232 I C -0.940 175.328 176.117 0.252 0.000 1.042 232 I CA -0.844 60.561 61.300 0.174 0.000 1.067 232 I CB 1.948 40.061 38.000 0.188 0.000 1.233 232 I HN -0.139 nan 8.210 nan 0.000 0.431 233 D N 4.692 125.186 120.400 0.157 0.000 2.317 233 D HA 0.191 4.838 4.640 0.011 0.000 0.252 233 D C 0.958 177.290 176.300 0.053 0.000 1.174 233 D CA -0.302 53.785 54.000 0.144 0.000 0.866 233 D CB 1.623 42.488 40.800 0.109 0.000 1.127 233 D HN 0.275 nan 8.370 nan 0.000 0.467 234 V N 4.752 124.650 119.914 -0.025 0.000 2.343 234 V HA -0.194 3.933 4.120 0.011 0.000 0.247 234 V C 2.562 178.584 176.094 -0.119 0.000 1.051 234 V CA 1.235 63.408 62.300 -0.212 0.000 1.036 234 V CB -0.617 30.977 31.823 -0.382 0.000 0.654 234 V HN 0.634 nan 8.190 nan 0.000 0.451 235 R N 0.315 120.778 120.500 -0.061 0.000 2.081 235 R HA -0.130 4.217 4.340 0.011 0.000 0.235 235 R C 2.237 178.535 176.300 -0.004 0.000 1.131 235 R CA 1.658 57.736 56.100 -0.038 0.000 0.960 235 R CB -0.469 29.821 30.300 -0.017 0.000 0.856 235 R HN 0.656 nan 8.270 nan 0.000 0.436 236 E N 0.245 120.454 120.200 0.016 0.000 2.051 236 E HA -0.210 4.147 4.350 0.011 0.000 0.192 236 E C 1.952 178.591 176.600 0.065 0.000 0.991 236 E CA 1.172 57.598 56.400 0.043 0.000 0.799 236 E CB -0.272 29.452 29.700 0.041 0.000 0.748 236 E HN 0.061 nan 8.360 nan 0.000 0.449 237 L N 1.993 123.224 121.223 0.012 0.000 1.978 237 L HA -0.268 4.079 4.340 0.011 0.000 0.218 237 L C 1.997 178.912 176.870 0.075 0.000 1.075 237 L CA 2.015 56.851 54.840 -0.007 0.000 0.767 237 L CB -0.372 41.577 42.059 -0.183 0.000 0.890 237 L HN -0.070 nan 8.230 nan 0.000 0.434 238 K N -0.584 119.824 120.400 0.012 0.000 2.063 238 K HA -0.197 4.130 4.320 0.011 0.000 0.208 238 K C 1.903 178.529 176.600 0.044 0.000 1.048 238 K CA 2.004 58.306 56.287 0.025 0.000 0.928 238 K CB -0.205 32.280 32.500 -0.025 0.000 0.713 238 K HN 0.575 nan 8.250 nan 0.000 0.442 239 E N -0.443 119.786 120.200 0.049 0.000 2.152 239 E HA -0.203 4.153 4.350 0.011 0.000 0.192 239 E C 1.847 178.475 176.600 0.047 0.000 0.983 239 E CA 0.847 57.265 56.400 0.030 0.000 0.818 239 E CB -0.156 29.563 29.700 0.032 0.000 0.758 239 E HN 0.381 nan 8.360 nan 0.000 0.467 240 Y N 2.021 122.330 120.300 0.015 0.000 2.133 240 Y HA -0.185 4.371 4.550 0.011 0.000 0.287 240 Y C 2.067 178.037 175.900 0.115 0.000 1.134 240 Y CA 1.352 59.493 58.100 0.068 0.000 1.133 240 Y CB -0.256 38.269 38.460 0.107 0.000 0.987 240 Y HN -0.108 nan 8.280 nan 0.000 0.502 241 L N 0.318 121.627 121.223 0.143 0.000 1.990 241 L HA -0.282 4.065 4.340 0.011 0.000 0.213 241 L C 2.541 179.387 176.870 -0.041 0.000 1.072 241 L CA 2.166 57.066 54.840 0.101 0.000 0.755 241 L CB -0.710 41.476 42.059 0.212 0.000 0.889 241 L HN 0.143 nan 8.230 nan 0.000 0.432 242 K N 0.708 121.076 120.400 -0.053 0.000 2.103 242 K HA -0.234 4.093 4.320 0.011 0.000 0.207 242 K C 2.155 178.665 176.600 -0.150 0.000 1.048 242 K CA 1.502 57.739 56.287 -0.084 0.000 0.930 242 K CB -0.121 32.339 32.500 -0.066 0.000 0.716 242 K HN 0.084 nan 8.250 nan 0.000 0.444 243 K N -0.531 119.719 120.400 -0.249 0.000 2.097 243 K HA -0.164 4.163 4.320 0.011 0.000 0.206 243 K C 0.668 176.959 176.600 -0.515 0.000 1.049 243 K CA 1.357 57.402 56.287 -0.404 0.000 0.933 243 K CB -0.052 32.136 32.500 -0.521 0.000 0.717 243 K HN 0.381 nan 8.250 nan 0.000 0.442 244 H N -1.156 117.772 119.070 -0.238 0.000 2.537 244 H HA 0.179 4.742 4.556 0.012 0.000 0.295 244 H C 0.792 176.057 175.328 -0.105 0.000 1.054 244 H CA 0.677 56.609 56.048 -0.194 0.000 1.156 244 H CB 0.838 30.418 29.762 -0.303 0.000 1.468 244 H HN 0.572 nan 8.280 nan 0.000 0.551 245 G N 0.582 109.362 108.800 -0.033 0.000 2.176 245 G HA2 -0.275 3.691 3.960 0.011 0.000 0.232 245 G HA3 -0.275 3.691 3.960 0.011 0.000 0.232 245 G C 0.208 175.092 174.900 -0.025 0.000 0.986 245 G CA 0.138 45.226 45.100 -0.021 0.000 0.643 245 G HN 0.230 nan 8.290 nan 0.000 0.522 246 V N 1.169 121.067 119.914 -0.027 0.000 2.583 246 V HA 0.417 4.544 4.120 0.011 0.000 0.287 246 V C 0.700 176.730 176.094 -0.105 0.000 1.051 246 V CA -0.466 61.794 62.300 -0.068 0.000 1.010 246 V CB 1.580 33.381 31.823 -0.038 0.000 0.988 246 V HN 0.370 nan 8.190 nan 0.000 0.478 247 N N 4.600 123.216 118.700 -0.141 0.000 2.482 247 N HA 0.345 5.091 4.740 0.011 0.000 0.242 247 N C -0.726 174.689 175.510 -0.159 0.000 1.100 247 N CA -0.153 52.821 53.050 -0.127 0.000 0.946 247 N CB 0.588 39.010 38.487 -0.109 0.000 1.227 247 N HN 0.586 nan 8.380 nan 0.000 0.508 248 V N 1.140 120.982 119.914 -0.119 0.000 2.914 248 V HA 0.651 4.778 4.120 0.011 0.000 0.314 248 V C 0.133 176.185 176.094 -0.071 0.000 1.084 248 V CA -1.281 60.957 62.300 -0.104 0.000 0.963 248 V CB 1.718 33.499 31.823 -0.071 0.000 1.025 248 V HN 0.339 nan 8.190 nan 0.000 0.432 249 R N 2.292 122.757 120.500 -0.059 0.000 2.340 249 R HA 0.691 5.038 4.340 0.011 0.000 0.300 249 R C -0.707 175.566 176.300 -0.045 0.000 1.069 249 R CA -0.244 55.828 56.100 -0.048 0.000 0.984 249 R CB 0.904 31.179 30.300 -0.042 0.000 1.003 249 R HN 0.717 nan 8.270 nan 0.000 0.459 250 L N 0.000 121.198 121.223 -0.042 0.000 2.949 250 L HA 0.000 4.347 4.340 0.011 0.000 0.249 250 L CA 0.000 54.816 54.840 -0.040 0.000 0.813 250 L CB 0.000 42.037 42.059 -0.037 0.000 0.961 250 L HN 0.000 nan 8.230 nan 0.000 0.502