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 3bf3_1_E DATA FIRST_RESID -2 DATA SEQUENCE MDPMYLLVDV GNTHSVFSIT EDGKTFRRWR LSTGVFQTED ELFSHLHPLL DATA SEQUENCE GDAMREIKGI GVASVVPTQN TVIERFSQKY FHISPIWVKA KNGCVKWNVK DATA SEQUENCE NPSEVGADRV ANVVAFVKEY GKNGIIIDMG TATTVDLVVN GSYEGGAILP DATA SEQUENCE GFFMMVHSLF RGTAKLPLVE VKPADFVVGK DTEENIRLGV VNGSVYALEG DATA SEQUENCE IIGRIKEVYG DLPVVLTGGQ SKIVKDMIKH EIFDEDLTIK GVYHFCFG 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 -2 M HA 0.000 nan 4.480 nan 0.000 0.227 -2 M C 0.000 176.303 176.300 0.006 0.000 1.140 -2 M CA 0.000 55.301 55.300 0.002 0.000 0.988 -2 M CB 0.000 32.602 32.600 0.003 0.000 1.302 -1 D N 2.896 123.289 120.400 -0.011 0.000 2.513 -1 D HA 0.375 5.006 4.640 -0.016 0.000 0.295 -1 D C -2.394 173.874 176.300 -0.052 0.000 1.202 -1 D CA -0.704 53.289 54.000 -0.011 0.000 0.849 -1 D CB 1.784 42.572 40.800 -0.022 0.000 1.116 -1 D HN 0.132 nan 8.370 nan 0.000 0.502 0 P HA 0.072 nan 4.420 nan 0.000 0.269 0 P C -0.082 176.973 177.300 -0.409 0.000 1.215 0 P CA -0.369 62.579 63.100 -0.254 0.000 0.780 0 P CB 1.335 32.836 31.700 -0.331 0.000 0.898 1 M N 2.871 122.215 119.600 -0.427 0.000 2.233 1 M HA 0.302 4.772 4.480 -0.016 0.000 0.355 1 M C -1.317 174.611 176.300 -0.619 0.000 1.191 1 M CA -0.380 54.708 55.300 -0.354 0.000 1.101 1 M CB 0.346 32.851 32.600 -0.159 0.000 1.592 1 M HN 0.251 nan 8.290 nan 0.000 0.461 2 Y N 4.080 124.290 120.300 -0.149 0.000 2.393 2 Y HA 0.525 5.063 4.550 -0.019 0.000 0.341 2 Y C -0.766 175.109 175.900 -0.043 0.000 0.988 2 Y CA -0.936 57.019 58.100 -0.242 0.000 1.078 2 Y CB 1.610 39.780 38.460 -0.483 0.000 1.203 2 Y HN 0.590 nan 8.280 nan 0.000 0.453 3 L N 4.576 125.872 121.223 0.122 0.000 2.282 3 L HA 0.568 4.898 4.340 -0.016 0.000 0.288 3 L C -1.677 175.347 176.870 0.258 0.000 1.033 3 L CA -0.485 54.460 54.840 0.175 0.000 0.807 3 L CB 0.440 42.539 42.059 0.068 0.000 1.209 3 L HN 0.405 nan 8.230 nan 0.000 0.423 4 L N 6.494 127.881 121.223 0.274 0.000 2.329 4 L HA 0.649 4.980 4.340 -0.016 0.000 0.279 4 L C -0.442 176.472 176.870 0.074 0.000 1.014 4 L CA -0.651 54.319 54.840 0.216 0.000 0.814 4 L CB 1.620 43.834 42.059 0.258 0.000 1.257 4 L HN 0.355 nan 8.230 nan 0.000 0.424 5 V N 1.582 121.462 119.914 -0.056 0.000 2.588 5 V HA 0.450 4.560 4.120 -0.016 0.000 0.304 5 V C -0.876 175.068 176.094 -0.248 0.000 1.042 5 V CA -0.628 61.506 62.300 -0.277 0.000 0.877 5 V CB 2.480 34.120 31.823 -0.304 0.000 0.996 5 V HN 0.745 nan 8.190 nan 0.000 0.425 6 D N 3.402 123.624 120.400 -0.298 0.000 2.454 6 D HA 0.384 5.014 4.640 -0.016 0.000 0.247 6 D C -0.782 175.398 176.300 -0.199 0.000 1.129 6 D CA -0.236 53.649 54.000 -0.191 0.000 0.877 6 D CB 1.720 42.436 40.800 -0.141 0.000 1.082 6 D HN 0.251 nan 8.370 nan 0.000 0.537 7 V N 3.920 123.749 119.914 -0.141 0.000 2.372 7 V HA 0.632 4.742 4.120 -0.016 0.000 0.261 7 V C 1.285 177.347 176.094 -0.053 0.000 1.055 7 V CA -0.337 61.907 62.300 -0.093 0.000 0.930 7 V CB 0.836 32.645 31.823 -0.023 0.000 1.031 7 V HN 0.575 nan 8.190 nan 0.000 0.479 8 G N 3.041 111.814 108.800 -0.045 0.000 2.488 8 G HA2 0.230 4.180 3.960 -0.016 0.000 0.318 8 G HA3 0.230 4.180 3.960 -0.016 0.000 0.318 8 G C 0.699 175.574 174.900 -0.042 0.000 1.188 8 G CA -0.561 44.520 45.100 -0.032 0.000 0.944 8 G HN 0.532 nan 8.290 nan 0.000 0.495 9 N N -0.754 117.917 118.700 -0.047 0.000 2.223 9 N HA -0.147 4.583 4.740 -0.016 0.000 0.185 9 N C 2.286 177.730 175.510 -0.109 0.000 1.016 9 N CA 2.035 55.047 53.050 -0.064 0.000 0.863 9 N CB 0.106 38.564 38.487 -0.049 0.000 0.983 9 N HN 0.647 nan 8.380 nan 0.000 0.429 10 T N -2.944 111.515 114.554 -0.159 0.000 3.056 10 T HA 0.115 4.455 4.350 -0.016 0.000 0.241 10 T C 0.544 174.932 174.700 -0.520 0.000 1.006 10 T CA 0.142 62.027 62.100 -0.357 0.000 1.115 10 T CB 0.143 68.742 68.868 -0.449 0.000 0.939 10 T HN 0.115 nan 8.240 nan 0.000 0.462 11 H N 0.302 119.351 119.070 -0.034 0.000 2.797 11 H HA 0.772 5.339 4.556 0.018 0.000 0.372 11 H C -1.068 174.244 175.328 -0.027 0.000 1.168 11 H CA -0.793 55.243 56.048 -0.020 0.000 1.163 11 H CB 2.189 31.939 29.762 -0.020 0.000 1.778 11 H HN 0.088 nan 8.280 nan 0.000 0.551 12 S N 1.158 116.939 115.700 0.134 0.000 2.473 12 S HA 0.398 4.858 4.470 -0.016 0.000 0.307 12 S C -0.590 173.979 174.600 -0.051 0.000 1.094 12 S CA -0.806 57.375 58.200 -0.031 0.000 1.070 12 S CB 1.406 64.576 63.200 -0.049 0.000 1.019 12 S HN 0.279 nan 8.310 nan 0.000 0.480 13 V N 3.914 123.704 119.914 -0.208 0.000 2.481 13 V HA 0.528 4.638 4.120 -0.016 0.000 0.286 13 V C -1.029 174.869 176.094 -0.325 0.000 1.042 13 V CA -0.374 61.861 62.300 -0.108 0.000 0.928 13 V CB 0.621 32.398 31.823 -0.078 0.000 0.986 13 V HN 0.765 nan 8.190 nan 0.000 0.462 14 F N 2.628 122.666 119.950 0.147 0.000 2.493 14 F HA 0.667 5.168 4.527 -0.044 0.000 0.329 14 F C 0.254 176.247 175.800 0.321 0.000 1.126 14 F CA -0.264 57.852 58.000 0.193 0.000 0.937 14 F CB 2.192 41.290 39.000 0.163 0.000 1.146 14 F HN 0.432 nan 8.300 nan 0.000 0.442 15 S N 4.437 120.384 115.700 0.413 0.000 2.540 15 S HA 0.837 5.297 4.470 -0.016 0.000 0.275 15 S C -1.018 173.819 174.600 0.395 0.000 1.123 15 S CA -0.636 57.790 58.200 0.376 0.000 0.907 15 S CB 0.962 64.305 63.200 0.239 0.000 1.081 15 S HN 0.581 nan 8.310 nan 0.000 0.476 16 I N 1.272 122.068 120.570 0.376 0.000 2.530 16 I HA 0.846 5.007 4.170 -0.016 0.000 0.297 16 I C -0.409 175.778 176.117 0.117 0.000 1.011 16 I CA -0.444 61.017 61.300 0.268 0.000 1.107 16 I CB 2.145 40.313 38.000 0.280 0.000 1.285 16 I HN 0.546 nan 8.210 nan 0.000 0.436 17 T N 2.352 116.918 114.554 0.020 0.000 2.916 17 T HA 0.390 4.730 4.350 -0.016 0.000 0.305 17 T C -0.173 174.457 174.700 -0.117 0.000 1.119 17 T CA -0.335 61.624 62.100 -0.235 0.000 1.008 17 T CB 1.997 70.443 68.868 -0.703 0.000 1.129 17 T HN 0.876 nan 8.240 nan 0.000 0.480 18 E N 0.910 121.008 120.200 -0.169 0.000 2.526 18 E HA 0.161 4.502 4.350 -0.016 0.000 0.208 18 E C -0.087 176.467 176.600 -0.077 0.000 0.997 18 E CA 0.048 56.397 56.400 -0.085 0.000 0.961 18 E CB 0.598 30.247 29.700 -0.085 0.000 1.030 18 E HN 0.691 nan 8.360 nan 0.000 0.483 19 D N -2.104 118.170 120.400 -0.211 0.000 2.430 19 D HA 0.059 4.689 4.640 -0.016 0.000 0.289 19 D C 1.216 177.264 176.300 -0.420 0.000 1.215 19 D CA 0.432 54.309 54.000 -0.205 0.000 0.838 19 D CB -0.204 40.491 40.800 -0.176 0.000 1.290 19 D HN 0.062 nan 8.370 nan 0.000 0.521 20 G N 0.996 109.254 108.800 -0.904 0.000 2.187 20 G HA2 -0.359 3.591 3.960 -0.016 0.000 0.261 20 G HA3 -0.359 3.591 3.960 -0.016 0.000 0.261 20 G C 1.004 175.461 174.900 -0.739 0.000 1.000 20 G CA 1.056 45.254 45.100 -1.505 0.000 0.718 20 G HN 0.394 nan 8.290 nan 0.000 0.519 21 K N -0.727 119.300 120.400 -0.623 0.000 2.362 21 K HA 0.142 4.453 4.320 -0.016 0.000 0.203 21 K C 1.254 177.705 176.600 -0.249 0.000 1.198 21 K CA 1.428 57.559 56.287 -0.260 0.000 0.908 21 K CB 0.218 32.621 32.500 -0.162 0.000 1.236 21 K HN 0.643 nan 8.250 nan 0.000 0.487 22 T N -0.492 113.780 114.554 -0.470 0.000 2.855 22 T HA 0.703 5.043 4.350 -0.016 0.000 0.281 22 T C -0.418 173.928 174.700 -0.591 0.000 1.007 22 T CA -0.658 61.262 62.100 -0.300 0.000 1.009 22 T CB 1.054 69.816 68.868 -0.177 0.000 0.983 22 T HN -0.149 nan 8.240 nan 0.000 0.455 23 F N 0.441 120.333 119.950 -0.097 0.000 2.565 23 F HA 0.650 5.162 4.527 -0.024 0.000 0.313 23 F C 0.307 176.029 175.800 -0.131 0.000 1.091 23 F CA -1.173 56.769 58.000 -0.096 0.000 0.915 23 F CB 2.483 41.430 39.000 -0.088 0.000 1.208 23 F HN 0.544 nan 8.300 nan 0.000 0.453 24 R N 2.941 123.437 120.500 -0.007 0.000 2.393 24 R HA 0.720 5.050 4.340 -0.016 0.000 0.310 24 R C -0.921 175.139 176.300 -0.399 0.000 0.968 24 R CA -0.719 55.225 56.100 -0.260 0.000 0.867 24 R CB 1.181 31.316 30.300 -0.275 0.000 1.124 24 R HN 0.883 nan 8.270 nan 0.000 0.450 25 R N 3.095 123.219 120.500 -0.628 0.000 2.725 25 R HA 0.509 4.839 4.340 -0.016 0.000 0.277 25 R C -1.292 174.649 176.300 -0.597 0.000 0.987 25 R CA -0.873 54.986 56.100 -0.402 0.000 0.901 25 R CB 1.646 31.869 30.300 -0.129 0.000 1.207 25 R HN 0.415 nan 8.270 nan 0.000 0.463 26 W N 0.915 122.270 121.300 0.091 0.000 2.975 26 W HA 0.545 5.189 4.660 -0.028 0.000 0.342 26 W C -0.439 176.149 176.519 0.115 0.000 1.168 26 W CA -1.004 56.387 57.345 0.077 0.000 1.141 26 W CB 2.550 32.050 29.460 0.066 0.000 1.445 26 W HN 0.482 nan 8.180 nan 0.000 0.560 27 R N 1.184 121.864 120.500 0.300 0.000 2.686 27 R HA 0.738 5.068 4.340 -0.016 0.000 0.283 27 R C -1.197 175.212 176.300 0.182 0.000 0.978 27 R CA -0.423 55.797 56.100 0.200 0.000 0.897 27 R CB 2.000 32.313 30.300 0.021 0.000 1.192 27 R HN 0.469 nan 8.270 nan 0.000 0.457 28 L N 1.358 122.719 121.223 0.231 0.000 2.327 28 L HA 0.509 4.840 4.340 -0.016 0.000 0.258 28 L C -0.098 176.893 176.870 0.202 0.000 1.024 28 L CA -1.144 53.782 54.840 0.143 0.000 0.825 28 L CB 2.264 44.382 42.059 0.097 0.000 1.386 28 L HN 0.762 nan 8.230 nan 0.000 0.417 29 S N -1.115 114.660 115.700 0.126 0.000 2.568 29 S HA 0.085 4.545 4.470 -0.016 0.000 0.282 29 S C 0.733 175.368 174.600 0.057 0.000 1.338 29 S CA -0.251 58.003 58.200 0.091 0.000 1.045 29 S CB 1.217 64.422 63.200 0.007 0.000 0.873 29 S HN 0.658 nan 8.310 nan 0.000 0.516 30 T N 2.134 116.686 114.554 -0.003 0.000 2.732 30 T HA 0.292 4.632 4.350 -0.016 0.000 0.261 30 T C 1.095 175.801 174.700 0.010 0.000 1.040 30 T CA 1.021 63.129 62.100 0.013 0.000 1.145 30 T CB -1.322 67.529 68.868 -0.027 0.000 0.866 30 T HN 1.737 nan 8.240 nan 0.000 0.427 31 G N 0.859 109.643 108.800 -0.026 0.000 3.347 31 G HA2 -0.155 3.795 3.960 -0.016 0.000 0.597 31 G HA3 -0.155 3.795 3.960 -0.016 0.000 0.597 31 G C 0.735 175.619 174.900 -0.026 0.000 0.831 31 G CA 0.014 45.110 45.100 -0.007 0.000 0.778 31 G HN 0.405 nan 8.290 nan 0.000 0.459 32 V N 3.416 123.273 119.914 -0.096 0.000 2.270 32 V HA 0.084 4.195 4.120 -0.016 0.000 0.245 32 V C 1.977 177.864 176.094 -0.345 0.000 1.043 32 V CA 2.434 64.559 62.300 -0.292 0.000 1.014 32 V CB -0.341 31.188 31.823 -0.490 0.000 0.645 32 V HN 0.826 nan 8.190 nan 0.000 0.447 33 F N 0.878 120.852 119.950 0.041 0.000 2.750 33 F HA 0.437 4.955 4.527 -0.016 0.000 0.297 33 F C 0.897 176.729 175.800 0.053 0.000 1.138 33 F CA -0.444 57.582 58.000 0.043 0.000 1.346 33 F CB -0.365 38.657 39.000 0.036 0.000 0.965 33 F HN 0.231 nan 8.300 nan 0.000 0.514 34 Q N 1.463 121.366 119.800 0.171 0.000 2.395 34 Q HA 0.197 4.527 4.340 -0.016 0.000 0.271 34 Q C 0.444 176.530 176.000 0.143 0.000 1.026 34 Q CA 0.204 56.096 55.803 0.148 0.000 0.900 34 Q CB 0.959 29.774 28.738 0.129 0.000 1.266 34 Q HN 0.393 nan 8.270 nan 0.000 0.430 35 T N -1.156 113.473 114.554 0.125 0.000 2.949 35 T HA 0.193 4.534 4.350 -0.016 0.000 0.287 35 T C 1.041 175.834 174.700 0.156 0.000 1.034 35 T CA -0.423 61.757 62.100 0.135 0.000 1.018 35 T CB 1.239 70.176 68.868 0.115 0.000 1.135 35 T HN 0.747 nan 8.240 nan 0.000 0.532 36 E N 0.886 121.217 120.200 0.219 0.000 2.110 36 E HA -0.209 4.132 4.350 -0.016 0.000 0.193 36 E C 0.795 177.634 176.600 0.398 0.000 0.988 36 E CA 1.536 58.152 56.400 0.360 0.000 0.804 36 E CB -0.565 29.391 29.700 0.427 0.000 0.745 36 E HN 0.699 nan 8.360 nan 0.000 0.458 37 D N 1.210 121.780 120.400 0.284 0.000 2.183 37 D HA -0.123 4.507 4.640 -0.016 0.000 0.203 37 D C 1.893 178.256 176.300 0.106 0.000 0.969 37 D CA 1.070 55.215 54.000 0.241 0.000 0.842 37 D CB -0.180 40.715 40.800 0.159 0.000 0.957 37 D HN 0.446 nan 8.370 nan 0.000 0.484 38 E N 0.075 120.293 120.200 0.029 0.000 2.072 38 E HA -0.151 4.190 4.350 -0.016 0.000 0.191 38 E C 2.035 178.468 176.600 -0.278 0.000 0.985 38 E CA 0.361 56.671 56.400 -0.150 0.000 0.801 38 E CB 0.026 29.679 29.700 -0.077 0.000 0.750 38 E HN 0.030 nan 8.360 nan 0.000 0.452 39 L N 0.252 121.413 121.223 -0.104 0.000 2.056 39 L HA -0.093 4.238 4.340 -0.016 0.000 0.207 39 L C 2.031 178.749 176.870 -0.254 0.000 1.078 39 L CA 1.650 56.362 54.840 -0.212 0.000 0.749 39 L CB -0.788 41.063 42.059 -0.346 0.000 0.901 39 L HN 0.242 nan 8.230 nan 0.000 0.433 40 F N -0.581 119.249 119.950 -0.199 0.000 2.126 40 F HA -0.248 4.275 4.527 -0.007 0.000 0.299 40 F C 2.774 178.439 175.800 -0.225 0.000 1.096 40 F CA 1.858 59.733 58.000 -0.210 0.000 1.255 40 F CB -0.587 37.975 39.000 -0.730 0.000 0.997 40 F HN 0.198 nan 8.300 nan 0.000 0.479 41 S N -0.800 114.815 115.700 -0.142 0.000 2.368 41 S HA -0.257 4.203 4.470 -0.016 0.000 0.225 41 S C 1.896 176.346 174.600 -0.249 0.000 1.030 41 S CA 1.835 59.906 58.200 -0.215 0.000 0.999 41 S CB -0.694 62.396 63.200 -0.183 0.000 0.844 41 S HN 0.697 nan 8.310 nan 0.000 0.459 42 H N 0.168 119.121 119.070 -0.195 0.000 2.389 42 H HA 0.110 4.661 4.556 -0.007 0.000 0.299 42 H C 1.998 177.130 175.328 -0.327 0.000 1.081 42 H CA 1.523 57.438 56.048 -0.222 0.000 1.345 42 H CB -0.027 29.608 29.762 -0.211 0.000 1.393 42 H HN 0.299 nan 8.280 nan 0.000 0.520 43 L N -0.560 120.469 121.223 -0.324 0.000 2.240 43 L HA -0.106 4.225 4.340 -0.016 0.000 0.211 43 L C 2.353 178.937 176.870 -0.478 0.000 1.106 43 L CA 0.603 55.162 54.840 -0.468 0.000 0.793 43 L CB -0.239 41.522 42.059 -0.497 0.000 0.927 43 L HN 0.350 nan 8.230 nan 0.000 0.446 44 H N 1.390 120.093 119.070 -0.613 0.000 2.289 44 H HA -0.132 4.415 4.556 -0.015 0.000 0.296 44 H C -0.702 174.403 175.328 -0.371 0.000 1.091 44 H CA 2.161 57.843 56.048 -0.609 0.000 1.274 44 H CB -0.798 28.524 29.762 -0.732 0.000 1.364 44 H HN 0.121 nan 8.280 nan 0.000 0.490 45 P HA -0.038 nan 4.420 nan 0.000 0.236 45 P C 1.163 178.298 177.300 -0.275 0.000 1.177 45 P CA 0.919 63.871 63.100 -0.247 0.000 0.773 45 P CB 0.191 31.828 31.700 -0.106 0.000 0.878 46 L N -1.112 119.865 121.223 -0.410 0.000 2.130 46 L HA 0.035 4.365 4.340 -0.016 0.000 0.200 46 L C 2.518 178.961 176.870 -0.711 0.000 1.075 46 L CA 0.959 55.445 54.840 -0.589 0.000 0.768 46 L CB -0.871 40.603 42.059 -0.976 0.000 0.933 46 L HN -0.154 nan 8.230 nan 0.000 0.451 47 L N -0.667 120.092 121.223 -0.774 0.000 2.240 47 L HA 0.145 4.475 4.340 -0.016 0.000 0.211 47 L C 1.734 178.435 176.870 -0.282 0.000 1.106 47 L CA 0.563 55.060 54.840 -0.572 0.000 0.793 47 L CB -1.244 40.548 42.059 -0.445 0.000 0.927 47 L HN 0.470 nan 8.230 nan 0.000 0.446 48 G N 1.324 109.911 108.800 -0.355 0.000 2.622 48 G HA2 -0.391 3.559 3.960 -0.016 0.000 0.307 48 G HA3 -0.391 3.559 3.960 -0.016 0.000 0.307 48 G C 0.556 175.332 174.900 -0.206 0.000 1.226 48 G CA 0.581 45.498 45.100 -0.304 0.000 0.997 48 G HN 0.296 nan 8.290 nan 0.000 0.551 49 D N 1.131 121.468 120.400 -0.105 0.000 2.218 49 D HA 0.057 4.688 4.640 -0.016 0.000 0.204 49 D C 2.737 179.031 176.300 -0.010 0.000 0.976 49 D CA 1.698 55.672 54.000 -0.043 0.000 0.853 49 D CB -0.659 40.129 40.800 -0.020 0.000 0.939 49 D HN 0.755 nan 8.370 nan 0.000 0.481 50 A N 0.828 123.643 122.820 -0.007 0.000 2.024 50 A HA -0.221 4.089 4.320 -0.016 0.000 0.220 50 A C 2.122 179.751 177.584 0.074 0.000 1.164 50 A CA 1.383 53.440 52.037 0.033 0.000 0.643 50 A CB -0.498 18.536 19.000 0.056 0.000 0.806 50 A HN 0.140 nan 8.150 nan 0.000 0.451 51 M N 0.676 120.311 119.600 0.058 0.000 2.089 51 M HA -0.209 4.262 4.480 -0.016 0.000 0.257 51 M C 1.994 178.438 176.300 0.241 0.000 1.071 51 M CA 2.094 57.499 55.300 0.176 0.000 1.096 51 M CB -0.290 32.356 32.600 0.077 0.000 1.330 51 M HN 0.542 nan 8.290 nan 0.000 0.403 52 R N -0.776 119.800 120.500 0.127 0.000 2.313 52 R HA 0.072 4.403 4.340 -0.016 0.000 0.199 52 R C 0.746 177.109 176.300 0.104 0.000 0.958 52 R CA 0.548 56.712 56.100 0.107 0.000 1.047 52 R CB -0.756 29.582 30.300 0.063 0.000 0.955 52 R HN 0.416 nan 8.270 nan 0.000 0.481 53 E N 1.066 121.325 120.200 0.099 0.000 2.460 53 E HA 0.208 4.549 4.350 -0.016 0.000 0.200 53 E C 0.607 177.214 176.600 0.011 0.000 1.011 53 E CA -0.200 56.224 56.400 0.039 0.000 0.912 53 E CB 0.302 30.006 29.700 0.007 0.000 0.953 53 E HN 0.275 nan 8.360 nan 0.000 0.494 54 I N 2.520 123.143 120.570 0.088 0.000 2.598 54 I HA -0.075 4.085 4.170 -0.016 0.000 0.284 54 I C 1.388 177.474 176.117 -0.052 0.000 1.140 54 I CA 0.418 61.699 61.300 -0.031 0.000 1.420 54 I CB 0.549 38.496 38.000 -0.089 0.000 1.387 54 I HN -0.286 nan 8.210 nan 0.000 0.553 55 K N 4.603 124.862 120.400 -0.236 0.000 2.373 55 K HA 0.364 4.674 4.320 -0.016 0.000 0.200 55 K C 0.358 176.889 176.600 -0.115 0.000 1.054 55 K CA 0.012 56.189 56.287 -0.184 0.000 1.065 55 K CB 1.278 33.606 32.500 -0.286 0.000 0.886 55 K HN 0.767 nan 8.250 nan 0.000 0.546 56 G N 0.712 109.427 108.800 -0.142 0.000 2.720 56 G HA2 0.626 4.577 3.960 -0.016 0.000 0.295 56 G HA3 0.626 4.577 3.960 -0.016 0.000 0.295 56 G C -1.498 173.508 174.900 0.176 0.000 1.437 56 G CA -0.620 44.563 45.100 0.138 0.000 0.886 56 G HN -0.013 nan 8.290 nan 0.000 0.509 57 I N 1.002 121.771 120.570 0.330 0.000 2.478 57 I HA 0.583 4.743 4.170 -0.016 0.000 0.287 57 I C 0.399 176.667 176.117 0.251 0.000 1.042 57 I CA -0.716 60.714 61.300 0.217 0.000 1.067 57 I CB 2.406 40.411 38.000 0.009 0.000 1.233 57 I HN 0.654 nan 8.210 nan 0.000 0.431 58 G N 5.154 114.103 108.800 0.248 0.000 2.482 58 G HA2 0.742 4.693 3.960 -0.016 0.000 0.317 58 G HA3 0.742 4.693 3.960 -0.016 0.000 0.317 58 G C -1.354 173.466 174.900 -0.133 0.000 1.241 58 G CA -0.488 44.593 45.100 -0.033 0.000 0.967 58 G HN 0.317 nan 8.290 nan 0.000 0.482 59 V N 0.444 120.173 119.914 -0.308 0.000 2.733 59 V HA 0.738 4.849 4.120 -0.016 0.000 0.306 59 V C -0.038 175.927 176.094 -0.215 0.000 1.084 59 V CA -0.894 61.200 62.300 -0.344 0.000 0.905 59 V CB 1.623 33.002 31.823 -0.740 0.000 1.010 59 V HN 1.201 nan 8.190 nan 0.000 0.424 60 A N 2.864 125.602 122.820 -0.135 0.000 2.303 60 A HA 0.882 5.193 4.320 -0.016 0.000 0.320 60 A C -0.212 177.361 177.584 -0.018 0.000 1.192 60 A CA -0.439 51.548 52.037 -0.082 0.000 0.821 60 A CB 1.506 20.436 19.000 -0.115 0.000 1.188 60 A HN 0.898 nan 8.150 nan 0.000 0.492 61 S N 1.331 117.073 115.700 0.070 0.000 2.538 61 S HA 0.504 4.964 4.470 -0.016 0.000 0.288 61 S C 0.048 174.658 174.600 0.015 0.000 1.108 61 S CA 0.033 58.279 58.200 0.077 0.000 0.971 61 S CB 1.516 64.855 63.200 0.231 0.000 1.041 61 S HN 1.706 nan 8.310 nan 0.000 0.483 62 V N 2.294 122.200 119.914 -0.013 0.000 3.214 62 V HA 0.541 4.651 4.120 -0.016 0.000 0.330 62 V C -0.570 175.505 176.094 -0.032 0.000 1.403 62 V CA -0.239 62.041 62.300 -0.034 0.000 1.143 62 V CB 0.461 32.258 31.823 -0.042 0.000 1.098 62 V HN 0.512 nan 8.190 nan 0.000 0.463 63 V N 1.328 121.231 119.914 -0.018 0.000 2.320 63 V HA 0.377 4.487 4.120 -0.016 0.000 0.268 63 V C -1.545 174.535 176.094 -0.023 0.000 1.021 63 V CA -1.050 61.235 62.300 -0.025 0.000 0.813 63 V CB 1.187 32.996 31.823 -0.022 0.000 1.054 63 V HN 0.203 nan 8.190 nan 0.000 0.444 64 P HA -0.193 nan 4.420 nan 0.000 0.217 64 P C 1.925 179.192 177.300 -0.055 0.000 1.151 64 P CA 2.047 65.104 63.100 -0.072 0.000 0.849 64 P CB 0.093 31.743 31.700 -0.084 0.000 0.787 65 T N -3.745 110.784 114.554 -0.042 0.000 2.881 65 T HA -0.160 4.180 4.350 -0.016 0.000 0.270 65 T C 1.772 176.471 174.700 -0.000 0.000 1.068 65 T CA 0.958 63.039 62.100 -0.031 0.000 1.131 65 T CB -0.720 68.115 68.868 -0.056 0.000 0.871 65 T HN 0.059 nan 8.240 nan 0.000 0.479 66 Q N 0.820 120.630 119.800 0.018 0.000 2.378 66 Q HA 0.092 4.423 4.340 -0.016 0.000 0.205 66 Q C 1.804 177.887 176.000 0.139 0.000 0.954 66 Q CA 0.460 56.305 55.803 0.070 0.000 0.901 66 Q CB -0.293 28.488 28.738 0.071 0.000 0.981 66 Q HN 0.570 nan 8.270 nan 0.000 0.483 67 N N 0.144 118.909 118.700 0.109 0.000 2.166 67 N HA -0.119 4.611 4.740 -0.016 0.000 0.186 67 N C 1.852 177.500 175.510 0.229 0.000 1.019 67 N CA 1.944 55.105 53.050 0.186 0.000 0.856 67 N CB -0.549 37.816 38.487 -0.203 0.000 0.993 67 N HN 0.397 nan 8.380 nan 0.000 0.426 68 T N -1.482 113.145 114.554 0.120 0.000 2.788 68 T HA -0.046 4.295 4.350 -0.016 0.000 0.268 68 T C 2.091 176.912 174.700 0.201 0.000 1.044 68 T CA 0.994 63.179 62.100 0.142 0.000 1.139 68 T CB -0.770 68.150 68.868 0.087 0.000 0.867 68 T HN -0.074 nan 8.240 nan 0.000 0.454 69 V N 1.885 121.918 119.914 0.199 0.000 2.295 69 V HA -0.118 3.993 4.120 -0.016 0.000 0.246 69 V C 2.760 179.037 176.094 0.306 0.000 1.049 69 V CA 1.318 63.752 62.300 0.223 0.000 1.024 69 V CB -0.663 31.268 31.823 0.180 0.000 0.648 69 V HN 0.438 nan 8.190 nan 0.000 0.447 70 I N 0.060 120.827 120.570 0.329 0.000 2.315 70 I HA -0.190 3.970 4.170 -0.016 0.000 0.248 70 I C 2.536 178.910 176.117 0.428 0.000 1.117 70 I CA 1.681 63.207 61.300 0.377 0.000 1.404 70 I CB -1.091 37.100 38.000 0.319 0.000 1.071 70 I HN 0.419 nan 8.210 nan 0.000 0.419 71 E N 1.322 121.784 120.200 0.436 0.000 2.051 71 E HA -0.185 4.155 4.350 -0.016 0.000 0.192 71 E C 2.388 179.162 176.600 0.290 0.000 0.991 71 E CA 1.345 57.978 56.400 0.387 0.000 0.799 71 E CB -0.020 29.903 29.700 0.372 0.000 0.748 71 E HN 0.287 nan 8.360 nan 0.000 0.449 72 R N -0.811 119.851 120.500 0.269 0.000 2.096 72 R HA -0.113 4.217 4.340 -0.016 0.000 0.235 72 R C 2.342 178.795 176.300 0.255 0.000 1.127 72 R CA 1.331 57.556 56.100 0.209 0.000 0.968 72 R CB -0.512 29.898 30.300 0.182 0.000 0.861 72 R HN 0.263 nan 8.270 nan 0.000 0.440 73 F N 1.507 121.599 119.950 0.237 0.000 2.134 73 F HA -0.194 4.327 4.527 -0.011 0.000 0.299 73 F C 2.106 178.151 175.800 0.409 0.000 1.097 73 F CA 1.603 59.818 58.000 0.359 0.000 1.264 73 F CB -0.215 38.986 39.000 0.336 0.000 1.001 73 F HN -0.150 nan 8.300 nan 0.000 0.479 74 S N 0.314 116.177 115.700 0.271 0.000 2.368 74 S HA -0.190 4.270 4.470 -0.016 0.000 0.224 74 S C 1.888 176.553 174.600 0.107 0.000 1.029 74 S CA 1.230 59.535 58.200 0.175 0.000 0.988 74 S CB -0.400 62.914 63.200 0.190 0.000 0.838 74 S HN 0.484 nan 8.310 nan 0.000 0.462 75 Q N 1.065 120.905 119.800 0.067 0.000 2.079 75 Q HA -0.045 4.286 4.340 -0.016 0.000 0.200 75 Q C 2.237 178.095 176.000 -0.236 0.000 0.974 75 Q CA 1.111 56.901 55.803 -0.022 0.000 0.840 75 Q CB -0.307 28.445 28.738 0.024 0.000 0.898 75 Q HN 0.534 nan 8.270 nan 0.000 0.430 76 K N -0.261 119.966 120.400 -0.288 0.000 2.062 76 K HA -0.124 4.186 4.320 -0.016 0.000 0.205 76 K C 1.474 177.511 176.600 -0.938 0.000 1.051 76 K CA 1.110 57.041 56.287 -0.594 0.000 0.941 76 K CB 0.032 32.155 32.500 -0.629 0.000 0.719 76 K HN 0.125 nan 8.250 nan 0.000 0.440 77 Y N -1.692 118.249 120.300 -0.599 0.000 2.497 77 Y HA 0.130 4.674 4.550 -0.010 0.000 0.265 77 Y C 0.722 175.968 175.900 -1.091 0.000 1.111 77 Y CA 0.109 57.686 58.100 -0.871 0.000 1.288 77 Y CB 0.668 38.544 38.460 -0.974 0.000 1.082 77 Y HN -0.004 nan 8.280 nan 0.000 0.536 78 F N -2.949 116.822 119.950 -0.299 0.000 2.871 78 F HA 0.233 4.748 4.527 -0.019 0.000 0.344 78 F C 0.018 175.827 175.800 0.014 0.000 1.078 78 F CA -0.493 57.455 58.000 -0.087 0.000 1.149 78 F CB -0.131 38.839 39.000 -0.051 0.000 1.087 78 F HN -0.055 nan 8.300 nan 0.000 0.557 79 H N 0.709 119.819 119.070 0.067 0.000 2.820 79 H HA -0.169 4.378 4.556 -0.016 0.000 0.295 79 H C -0.189 175.187 175.328 0.080 0.000 1.187 79 H CA 0.808 56.879 56.048 0.038 0.000 1.144 79 H CB -2.126 27.638 29.762 0.004 0.000 1.354 79 H HN 0.464 nan 8.280 nan 0.000 0.395 80 I N -3.282 117.391 120.570 0.171 0.000 2.934 80 I HA 0.666 4.826 4.170 -0.016 0.000 0.306 80 I C 0.054 176.250 176.117 0.132 0.000 1.110 80 I CA -1.113 60.277 61.300 0.151 0.000 1.019 80 I CB 2.587 40.679 38.000 0.154 0.000 1.227 80 I HN 0.080 nan 8.210 nan 0.000 0.434 81 S N 2.793 118.571 115.700 0.131 0.000 2.541 81 S HA 0.687 5.147 4.470 -0.016 0.000 0.283 81 S C -2.499 172.165 174.600 0.107 0.000 1.196 81 S CA -1.137 57.150 58.200 0.145 0.000 1.062 81 S CB 0.810 64.108 63.200 0.164 0.000 1.009 81 S HN 0.587 nan 8.310 nan 0.000 0.502 82 P HA 0.418 nan 4.420 nan 0.000 0.274 82 P C -0.796 176.374 177.300 -0.217 0.000 1.246 82 P CA -0.634 62.375 63.100 -0.151 0.000 0.795 82 P CB 0.367 31.804 31.700 -0.438 0.000 1.006 83 I N 0.529 120.941 120.570 -0.264 0.000 2.336 83 I HA 0.278 4.438 4.170 -0.016 0.000 0.292 83 I C -0.369 175.584 176.117 -0.275 0.000 0.991 83 I CA -0.466 60.740 61.300 -0.157 0.000 1.227 83 I CB 0.759 38.661 38.000 -0.162 0.000 1.366 83 I HN 0.242 nan 8.210 nan 0.000 0.466 84 W N 5.730 127.050 121.300 0.033 0.000 2.349 84 W HA 0.488 5.140 4.660 -0.014 0.000 0.309 84 W C -0.350 176.040 176.519 -0.215 0.000 1.083 84 W CA -0.711 56.598 57.345 -0.060 0.000 1.224 84 W CB 1.056 30.489 29.460 -0.045 0.000 1.256 84 W HN 0.082 nan 8.180 nan 0.000 0.461 85 V N 5.486 125.233 119.914 -0.278 0.000 2.585 85 V HA 0.209 4.319 4.120 -0.016 0.000 0.296 85 V C 0.328 176.075 176.094 -0.578 0.000 1.035 85 V CA -0.203 61.523 62.300 -0.957 0.000 1.084 85 V CB 0.079 31.473 31.823 -0.715 0.000 0.953 85 V HN 0.611 nan 8.190 nan 0.000 0.483 86 K N 3.375 123.361 120.400 -0.690 0.000 2.579 86 K HA 0.781 5.091 4.320 -0.016 0.000 0.284 86 K C -0.989 175.420 176.600 -0.317 0.000 0.990 86 K CA -0.910 55.165 56.287 -0.353 0.000 0.880 86 K CB 1.914 34.311 32.500 -0.172 0.000 1.488 86 K HN 0.593 nan 8.250 nan 0.000 0.425 87 A N 1.971 124.501 122.820 -0.484 0.000 2.491 87 A HA 0.301 4.612 4.320 -0.016 0.000 0.261 87 A C -0.322 177.061 177.584 -0.335 0.000 1.101 87 A CA 0.147 51.694 52.037 -0.817 0.000 0.772 87 A CB -0.258 17.950 19.000 -1.321 0.000 1.043 87 A HN 0.742 nan 8.150 nan 0.000 0.501 88 K N 2.112 122.524 120.400 0.019 0.000 2.522 88 K HA 0.386 4.696 4.320 -0.016 0.000 0.275 88 K C -0.963 175.867 176.600 0.383 0.000 1.006 88 K CA -0.936 55.454 56.287 0.173 0.000 0.890 88 K CB 1.061 33.664 32.500 0.172 0.000 1.475 88 K HN 0.557 nan 8.250 nan 0.000 0.441 89 N N -0.990 117.863 118.700 0.256 0.000 2.482 89 N HA 0.384 5.115 4.740 -0.016 0.000 0.260 89 N C -0.137 175.466 175.510 0.154 0.000 1.236 89 N CA 0.704 53.890 53.050 0.226 0.000 0.938 89 N CB 1.171 39.745 38.487 0.145 0.000 1.128 89 N HN 0.756 nan 8.380 nan 0.000 0.448 90 G N -0.994 107.868 108.800 0.103 0.000 2.899 90 G HA2 0.352 4.302 3.960 -0.016 0.000 0.137 90 G HA3 0.352 4.302 3.960 -0.016 0.000 0.137 90 G C -0.110 174.795 174.900 0.008 0.000 1.198 90 G CA 0.347 45.478 45.100 0.052 0.000 1.126 90 G HN 0.807 nan 8.290 nan 0.000 0.589 91 C N -2.780 116.510 119.300 -0.016 0.000 5.885 91 C HA -0.165 4.285 4.460 -0.016 0.000 0.328 91 C C -0.056 174.887 174.990 -0.079 0.000 2.432 91 C CA 0.994 59.997 59.018 -0.025 0.000 2.196 91 C CB -1.360 26.388 27.740 0.012 0.000 3.236 91 C HN 1.277 nan 8.230 nan 0.000 0.261 92 V N 2.152 121.984 119.914 -0.136 0.000 2.656 92 V HA 0.517 4.628 4.120 -0.016 0.000 0.307 92 V C -0.378 175.412 176.094 -0.507 0.000 1.051 92 V CA -0.227 61.830 62.300 -0.405 0.000 0.893 92 V CB 1.674 33.047 31.823 -0.749 0.000 0.999 92 V HN 0.557 nan 8.190 nan 0.000 0.426 93 K N 3.199 123.343 120.400 -0.426 0.000 2.211 93 K HA 0.356 4.667 4.320 -0.016 0.000 0.275 93 K C -1.396 174.999 176.600 -0.341 0.000 1.024 93 K CA -0.437 55.689 56.287 -0.269 0.000 0.887 93 K CB 0.757 33.193 32.500 -0.108 0.000 1.084 93 K HN 0.654 nan 8.250 nan 0.000 0.463 94 W N 4.423 125.784 121.300 0.103 0.000 2.228 94 W HA 0.223 4.872 4.660 -0.018 0.000 0.364 94 W C 0.421 177.009 176.519 0.116 0.000 0.917 94 W CA -0.613 56.826 57.345 0.157 0.000 1.513 94 W CB 0.296 29.833 29.460 0.127 0.000 1.494 94 W HN 0.543 nan 8.180 nan 0.000 0.346 95 N N 3.457 122.278 118.700 0.202 0.000 3.259 95 N HA 0.145 4.875 4.740 -0.016 0.000 0.308 95 N C -0.517 175.043 175.510 0.084 0.000 1.334 95 N CA -0.050 53.061 53.050 0.101 0.000 1.202 95 N CB 0.063 38.562 38.487 0.020 0.000 1.485 95 N HN 0.243 nan 8.380 nan 0.000 0.549 96 V N -2.238 117.770 119.914 0.157 0.000 3.158 96 V HA 0.394 4.505 4.120 -0.016 0.000 0.311 96 V C 1.062 177.217 176.094 0.101 0.000 1.181 96 V CA -0.945 61.422 62.300 0.113 0.000 1.054 96 V CB 1.702 33.626 31.823 0.168 0.000 1.085 96 V HN -0.005 nan 8.190 nan 0.000 0.446 97 K N 0.356 120.798 120.400 0.069 0.000 2.057 97 K HA -0.014 4.296 4.320 -0.016 0.000 0.207 97 K C 0.521 177.150 176.600 0.048 0.000 1.049 97 K CA 2.024 58.341 56.287 0.050 0.000 0.931 97 K CB -0.074 32.446 32.500 0.033 0.000 0.714 97 K HN 0.736 nan 8.250 nan 0.000 0.440 98 N N -0.309 118.420 118.700 0.047 0.000 2.727 98 N HA 0.167 4.898 4.740 -0.016 0.000 0.252 98 N C -2.549 172.966 175.510 0.007 0.000 1.283 98 N CA -1.929 51.133 53.050 0.021 0.000 0.782 98 N CB 1.292 39.782 38.487 0.004 0.000 1.199 98 N HN -0.237 nan 8.380 nan 0.000 0.520 99 P HA -0.138 nan 4.420 nan 0.000 0.218 99 P C 1.274 178.451 177.300 -0.204 0.000 1.148 99 P CA 1.169 64.219 63.100 -0.083 0.000 0.822 99 P CB 0.229 31.873 31.700 -0.094 0.000 0.784 100 S N 0.032 115.646 115.700 -0.144 0.000 2.469 100 S HA -0.181 4.279 4.470 -0.016 0.000 0.238 100 S C 1.775 176.293 174.600 -0.136 0.000 0.998 100 S CA 1.070 59.178 58.200 -0.154 0.000 0.957 100 S CB -1.034 62.104 63.200 -0.103 0.000 0.764 100 S HN 0.435 nan 8.310 nan 0.000 0.514 101 E N 0.805 120.944 120.200 -0.101 0.000 2.474 101 E HA 0.137 4.477 4.350 -0.016 0.000 0.194 101 E C -0.203 176.345 176.600 -0.085 0.000 1.041 101 E CA -0.131 56.222 56.400 -0.078 0.000 0.874 101 E CB 0.027 29.702 29.700 -0.042 0.000 0.914 101 E HN 0.354 nan 8.360 nan 0.000 0.498 102 V N 2.414 122.255 119.914 -0.120 0.000 2.585 102 V HA 0.150 4.260 4.120 -0.016 0.000 0.296 102 V C 1.121 177.115 176.094 -0.168 0.000 1.035 102 V CA 0.341 62.563 62.300 -0.130 0.000 1.084 102 V CB 0.833 32.532 31.823 -0.207 0.000 0.953 102 V HN 0.322 nan 8.190 nan 0.000 0.483 103 G N 3.498 112.228 108.800 -0.116 0.000 2.414 103 G HA2 0.308 4.258 3.960 -0.016 0.000 0.236 103 G HA3 0.308 4.258 3.960 -0.016 0.000 0.236 103 G C 1.065 175.873 174.900 -0.152 0.000 1.293 103 G CA 0.123 45.155 45.100 -0.113 0.000 0.869 103 G HN 1.133 nan 8.290 nan 0.000 0.556 104 A N 1.917 124.650 122.820 -0.145 0.000 1.972 104 A HA -0.107 4.203 4.320 -0.016 0.000 0.219 104 A C 2.109 179.605 177.584 -0.146 0.000 1.169 104 A CA 2.095 54.029 52.037 -0.172 0.000 0.635 104 A CB -0.275 18.647 19.000 -0.130 0.000 0.810 104 A HN 0.727 nan 8.150 nan 0.000 0.446 105 D N 0.022 120.359 120.400 -0.104 0.000 2.117 105 D HA -0.194 4.436 4.640 -0.016 0.000 0.198 105 D C 1.884 178.140 176.300 -0.072 0.000 0.982 105 D CA 1.379 55.330 54.000 -0.081 0.000 0.828 105 D CB -0.644 40.118 40.800 -0.064 0.000 0.967 105 D HN 0.529 nan 8.370 nan 0.000 0.464 106 R N 0.545 120.994 120.500 -0.084 0.000 2.075 106 R HA 0.008 4.339 4.340 -0.016 0.000 0.232 106 R C 2.631 178.876 176.300 -0.092 0.000 1.126 106 R CA 0.864 56.916 56.100 -0.079 0.000 0.963 106 R CB -0.522 29.726 30.300 -0.086 0.000 0.858 106 R HN 0.085 nan 8.270 nan 0.000 0.435 107 V N 1.461 121.290 119.914 -0.142 0.000 2.255 107 V HA -0.304 3.806 4.120 -0.016 0.000 0.247 107 V C 2.522 178.647 176.094 0.052 0.000 1.051 107 V CA 2.135 64.392 62.300 -0.071 0.000 1.018 107 V CB -0.831 30.816 31.823 -0.293 0.000 0.641 107 V HN 0.443 nan 8.190 nan 0.000 0.445 108 A N 0.275 123.076 122.820 -0.032 0.000 1.908 108 A HA -0.266 4.045 4.320 -0.016 0.000 0.218 108 A C 2.046 179.675 177.584 0.076 0.000 1.181 108 A CA 2.188 54.234 52.037 0.016 0.000 0.627 108 A CB -0.764 18.212 19.000 -0.039 0.000 0.818 108 A HN 0.609 nan 8.150 nan 0.000 0.445 109 N N 0.095 118.823 118.700 0.047 0.000 2.104 109 N HA -0.130 4.600 4.740 -0.016 0.000 0.190 109 N C 1.661 177.257 175.510 0.143 0.000 1.024 109 N CA 1.661 54.759 53.050 0.079 0.000 0.853 109 N CB -0.621 37.886 38.487 0.033 0.000 1.008 109 N HN 0.285 nan 8.380 nan 0.000 0.424 110 V N 0.523 120.510 119.914 0.121 0.000 2.379 110 V HA -0.119 3.991 4.120 -0.016 0.000 0.245 110 V C 2.405 178.601 176.094 0.169 0.000 1.044 110 V CA 0.930 63.309 62.300 0.131 0.000 1.036 110 V CB -0.416 31.435 31.823 0.047 0.000 0.664 110 V HN 0.050 nan 8.190 nan 0.000 0.453 111 V N 0.508 120.532 119.914 0.183 0.000 2.287 111 V HA -0.291 3.820 4.120 -0.016 0.000 0.248 111 V C 2.724 178.900 176.094 0.138 0.000 1.053 111 V CA 2.180 64.585 62.300 0.175 0.000 1.027 111 V CB -1.148 30.830 31.823 0.259 0.000 0.646 111 V HN 0.564 nan 8.190 nan 0.000 0.447 112 A N -0.760 122.173 122.820 0.188 0.000 1.902 112 A HA -0.232 4.078 4.320 -0.016 0.000 0.217 112 A C 2.116 179.787 177.584 0.146 0.000 1.181 112 A CA 1.993 54.143 52.037 0.187 0.000 0.623 112 A CB -0.701 18.435 19.000 0.226 0.000 0.818 112 A HN 0.523 nan 8.150 nan 0.000 0.443 113 F N 0.573 120.595 119.950 0.120 0.000 2.102 113 F HA -0.150 4.366 4.527 -0.018 0.000 0.298 113 F C 2.253 178.106 175.800 0.088 0.000 1.105 113 F CA 2.030 60.141 58.000 0.184 0.000 1.239 113 F CB -0.169 38.908 39.000 0.130 0.000 0.991 113 F HN 0.030 nan 8.300 nan 0.000 0.474 114 V N 0.638 120.645 119.914 0.155 0.000 2.427 114 V HA -0.273 3.838 4.120 -0.016 0.000 0.248 114 V C 2.284 178.304 176.094 -0.123 0.000 1.051 114 V CA 1.979 64.296 62.300 0.027 0.000 1.048 114 V CB -0.639 31.211 31.823 0.045 0.000 0.666 114 V HN 0.281 nan 8.190 nan 0.000 0.456 115 K N -0.322 119.971 120.400 -0.179 0.000 2.103 115 K HA -0.091 4.219 4.320 -0.016 0.000 0.204 115 K C 1.903 178.296 176.600 -0.345 0.000 1.052 115 K CA 1.313 57.416 56.287 -0.307 0.000 0.945 115 K CB 0.009 32.169 32.500 -0.568 0.000 0.722 115 K HN 0.557 nan 8.250 nan 0.000 0.443 116 E N -1.496 118.460 120.200 -0.406 0.000 2.399 116 E HA 0.036 4.376 4.350 -0.016 0.000 0.205 116 E C 1.062 177.226 176.600 -0.726 0.000 0.906 116 E CA 0.308 56.367 56.400 -0.568 0.000 0.998 116 E CB 0.457 29.737 29.700 -0.701 0.000 1.002 116 E HN 0.294 nan 8.360 nan 0.000 0.501 117 Y N -0.130 119.892 120.300 -0.464 0.000 2.638 117 Y HA 0.344 4.883 4.550 -0.019 0.000 0.275 117 Y C 1.071 176.626 175.900 -0.575 0.000 1.122 117 Y CA 0.159 57.888 58.100 -0.618 0.000 1.266 117 Y CB 1.744 39.606 38.460 -0.996 0.000 1.317 117 Y HN 0.038 nan 8.280 nan 0.000 0.501 118 G N -0.288 108.229 108.800 -0.472 0.000 2.356 118 G HA2 0.056 4.006 3.960 -0.016 0.000 0.300 118 G HA3 0.056 4.006 3.960 -0.016 0.000 0.300 118 G C -0.714 174.205 174.900 0.032 0.000 1.331 118 G CA -0.789 44.214 45.100 -0.161 0.000 0.905 118 G HN -0.218 nan 8.290 nan 0.000 0.587 119 K N 0.170 120.635 120.400 0.109 0.000 2.404 119 K HA 0.186 4.496 4.320 -0.016 0.000 0.194 119 K C 0.245 176.954 176.600 0.183 0.000 1.023 119 K CA 0.239 56.605 56.287 0.131 0.000 1.094 119 K CB 0.184 32.715 32.500 0.052 0.000 0.841 119 K HN 0.403 nan 8.250 nan 0.000 0.523 120 N N 0.423 119.291 118.700 0.280 0.000 2.430 120 N HA 0.420 5.151 4.740 -0.016 0.000 0.290 120 N C -0.589 175.050 175.510 0.216 0.000 1.063 120 N CA -0.175 52.976 53.050 0.168 0.000 0.883 120 N CB 2.511 41.060 38.487 0.104 0.000 1.465 120 N HN 0.105 nan 8.380 nan 0.000 0.493 121 G N 0.800 109.537 108.800 -0.105 0.000 2.466 121 G HA2 0.469 4.419 3.960 -0.016 0.000 0.291 121 G HA3 0.469 4.419 3.960 -0.016 0.000 0.291 121 G C -1.718 172.915 174.900 -0.445 0.000 1.460 121 G CA -0.621 44.266 45.100 -0.355 0.000 0.791 121 G HN 0.356 nan 8.290 nan 0.000 0.505 122 I N 0.716 121.082 120.570 -0.340 0.000 2.418 122 I HA 0.443 4.604 4.170 -0.016 0.000 0.287 122 I C -0.471 175.502 176.117 -0.239 0.000 1.008 122 I CA -0.689 60.466 61.300 -0.242 0.000 1.104 122 I CB 1.957 39.886 38.000 -0.120 0.000 1.264 122 I HN 0.234 nan 8.210 nan 0.000 0.438 123 I N 6.724 127.167 120.570 -0.212 0.000 2.354 123 I HA 0.376 4.536 4.170 -0.016 0.000 0.292 123 I C -0.546 175.528 176.117 -0.071 0.000 0.989 123 I CA -0.628 60.584 61.300 -0.146 0.000 1.188 123 I CB 1.367 39.290 38.000 -0.129 0.000 1.342 123 I HN 0.283 nan 8.210 nan 0.000 0.457 124 I N 5.231 125.770 120.570 -0.052 0.000 2.355 124 I HA 0.297 4.457 4.170 -0.016 0.000 0.288 124 I C -0.507 175.588 176.117 -0.035 0.000 0.999 124 I CA -0.332 60.948 61.300 -0.034 0.000 1.163 124 I CB 1.298 39.288 38.000 -0.016 0.000 1.316 124 I HN 0.508 nan 8.210 nan 0.000 0.454 125 D N 7.832 128.212 120.400 -0.034 0.000 2.453 125 D HA 0.381 5.011 4.640 -0.016 0.000 0.238 125 D C -0.698 175.583 176.300 -0.032 0.000 1.088 125 D CA -0.388 53.591 54.000 -0.035 0.000 0.854 125 D CB 1.074 41.853 40.800 -0.035 0.000 1.076 125 D HN 0.329 nan 8.370 nan 0.000 0.533 126 M N 3.309 122.902 119.600 -0.011 0.000 2.206 126 M HA 0.458 4.928 4.480 -0.016 0.000 0.353 126 M C 0.657 176.974 176.300 0.029 0.000 1.242 126 M CA -0.354 54.943 55.300 -0.004 0.000 1.179 126 M CB 1.536 34.185 32.600 0.081 0.000 1.374 126 M HN 0.403 nan 8.290 nan 0.000 0.427 127 G N 0.833 109.635 108.800 0.004 0.000 3.259 127 G HA2 0.266 4.216 3.960 -0.016 0.000 0.178 127 G HA3 0.266 4.216 3.960 -0.016 0.000 0.178 127 G C 0.497 175.419 174.900 0.037 0.000 1.129 127 G CA -0.217 44.902 45.100 0.032 0.000 0.816 127 G HN 0.408 nan 8.290 nan 0.000 0.634 128 T N 1.130 115.704 114.554 0.034 0.000 2.635 128 T HA 0.131 4.471 4.350 -0.016 0.000 0.267 128 T C 1.201 175.912 174.700 0.018 0.000 1.040 128 T CA 1.735 63.858 62.100 0.038 0.000 1.156 128 T CB -0.387 68.487 68.868 0.010 0.000 0.863 128 T HN 0.804 nan 8.240 nan 0.000 0.430 129 A N 0.632 123.446 122.820 -0.010 0.000 2.311 129 A HA 0.629 4.939 4.320 -0.016 0.000 0.334 129 A C -0.066 177.481 177.584 -0.061 0.000 1.139 129 A CA -0.590 51.425 52.037 -0.036 0.000 0.830 129 A CB 1.010 19.994 19.000 -0.028 0.000 1.234 129 A HN 0.186 nan 8.150 nan 0.000 0.483 130 T N 1.894 116.388 114.554 -0.099 0.000 2.767 130 T HA 0.575 4.915 4.350 -0.016 0.000 0.284 130 T C 0.109 174.767 174.700 -0.070 0.000 0.973 130 T CA -0.040 61.992 62.100 -0.114 0.000 0.996 130 T CB 0.722 69.462 68.868 -0.213 0.000 0.927 130 T HN 0.882 nan 8.240 nan 0.000 0.456 131 T N 0.174 114.700 114.554 -0.047 0.000 2.888 131 T HA 0.743 5.084 4.350 -0.016 0.000 0.284 131 T C -0.428 174.261 174.700 -0.018 0.000 1.017 131 T CA -0.785 61.302 62.100 -0.022 0.000 1.022 131 T CB 1.294 70.159 68.868 -0.005 0.000 1.013 131 T HN 0.257 nan 8.240 nan 0.000 0.465 132 V N 2.439 122.349 119.914 -0.006 0.000 2.495 132 V HA 0.519 4.629 4.120 -0.016 0.000 0.298 132 V C -0.840 175.265 176.094 0.018 0.000 1.031 132 V CA -0.736 61.558 62.300 -0.010 0.000 0.871 132 V CB 1.655 33.467 31.823 -0.017 0.000 0.988 132 V HN 0.960 nan 8.190 nan 0.000 0.432 133 D N 3.572 123.982 120.400 0.017 0.000 2.649 133 D HA 0.486 5.117 4.640 -0.016 0.000 0.249 133 D C -1.065 175.222 176.300 -0.022 0.000 1.112 133 D CA -0.372 53.693 54.000 0.108 0.000 0.850 133 D CB 2.902 43.829 40.800 0.211 0.000 1.399 133 D HN 0.355 nan 8.370 nan 0.000 0.503 134 L N 2.651 123.812 121.223 -0.104 0.000 2.296 134 L HA 0.478 4.808 4.340 -0.016 0.000 0.286 134 L C -1.313 175.420 176.870 -0.228 0.000 1.023 134 L CA -0.572 54.127 54.840 -0.234 0.000 0.812 134 L CB 1.643 43.500 42.059 -0.336 0.000 1.223 134 L HN 0.111 nan 8.230 nan 0.000 0.421 135 V N 5.923 125.697 119.914 -0.232 0.000 2.444 135 V HA 0.606 4.716 4.120 -0.016 0.000 0.294 135 V C -0.632 175.357 176.094 -0.174 0.000 1.022 135 V CA -0.621 61.582 62.300 -0.161 0.000 0.850 135 V CB 1.823 33.577 31.823 -0.115 0.000 0.992 135 V HN 0.527 nan 8.190 nan 0.000 0.426 136 V N 4.613 124.427 119.914 -0.167 0.000 2.531 136 V HA 0.477 4.587 4.120 -0.016 0.000 0.301 136 V C 0.221 176.283 176.094 -0.053 0.000 1.034 136 V CA -0.907 61.317 62.300 -0.127 0.000 0.865 136 V CB 1.809 33.503 31.823 -0.214 0.000 0.995 136 V HN 0.952 nan 8.190 nan 0.000 0.424 137 N N 3.813 122.509 118.700 -0.007 0.000 2.708 137 N HA -0.230 4.501 4.740 -0.016 0.000 0.251 137 N C 1.224 176.724 175.510 -0.016 0.000 1.017 137 N CA 1.604 54.655 53.050 0.003 0.000 0.742 137 N CB -0.950 37.542 38.487 0.008 0.000 0.943 137 N HN 1.594 nan 8.380 nan 0.000 0.539 138 G N -2.345 106.445 108.800 -0.017 0.000 2.162 138 G HA2 -0.313 3.637 3.960 -0.016 0.000 0.260 138 G HA3 -0.313 3.637 3.960 -0.016 0.000 0.260 138 G C -0.035 174.799 174.900 -0.110 0.000 0.976 138 G CA 0.545 45.617 45.100 -0.046 0.000 0.655 138 G HN 0.542 nan 8.290 nan 0.000 0.533 139 S N -0.266 115.371 115.700 -0.104 0.000 2.437 139 S HA 0.528 4.988 4.470 -0.016 0.000 0.305 139 S C -0.386 174.140 174.600 -0.124 0.000 1.109 139 S CA -0.607 57.512 58.200 -0.134 0.000 1.099 139 S CB 1.277 64.424 63.200 -0.087 0.000 1.004 139 S HN 0.520 nan 8.310 nan 0.000 0.475 140 Y N 3.269 123.387 120.300 -0.303 0.000 2.496 140 Y HA 0.146 4.687 4.550 -0.015 0.000 0.334 140 Y C 1.072 176.930 175.900 -0.070 0.000 1.080 140 Y CA 0.023 58.010 58.100 -0.188 0.000 1.355 140 Y CB 0.477 38.837 38.460 -0.167 0.000 1.193 140 Y HN 0.643 nan 8.280 nan 0.000 0.523 141 E N 4.075 123.893 120.200 -0.638 0.000 2.473 141 E HA 0.285 4.625 4.350 -0.016 0.000 0.204 141 E C 0.971 177.231 176.600 -0.567 0.000 0.994 141 E CA 0.690 56.802 56.400 -0.479 0.000 0.945 141 E CB 0.478 29.950 29.700 -0.380 0.000 0.990 141 E HN 0.972 nan 8.360 nan 0.000 0.493 142 G N -0.406 107.752 108.800 -1.071 0.000 2.306 142 G HA2 0.233 4.183 3.960 -0.016 0.000 0.262 142 G HA3 0.233 4.183 3.960 -0.016 0.000 0.262 142 G C 0.082 174.777 174.900 -0.342 0.000 1.263 142 G CA -0.192 44.549 45.100 -0.598 0.000 1.088 142 G HN 0.510 nan 8.290 nan 0.000 0.489 143 G N -1.704 107.029 108.800 -0.112 0.000 2.435 143 G HA2 0.857 4.808 3.960 -0.016 0.000 0.228 143 G HA3 0.857 4.808 3.960 -0.016 0.000 0.228 143 G C -0.638 174.256 174.900 -0.009 0.000 1.198 143 G CA 1.311 46.387 45.100 -0.041 0.000 0.948 143 G HN 2.537 nan 8.290 nan 0.000 0.487 144 A N -0.920 121.903 122.820 0.005 0.000 2.556 144 A HA 0.857 5.167 4.320 -0.016 0.000 0.294 144 A C -1.415 176.170 177.584 0.002 0.000 1.091 144 A CA -0.534 51.504 52.037 0.002 0.000 0.704 144 A CB 1.389 20.386 19.000 -0.006 0.000 1.300 144 A HN 0.938 nan 8.150 nan 0.000 0.406 145 I N 1.817 122.385 120.570 -0.004 0.000 2.466 145 I HA 0.440 4.600 4.170 -0.016 0.000 0.289 145 I C -0.913 175.190 176.117 -0.023 0.000 1.026 145 I CA -0.376 60.916 61.300 -0.013 0.000 1.078 145 I CB 1.681 39.677 38.000 -0.006 0.000 1.249 145 I HN 0.457 nan 8.210 nan 0.000 0.429 146 L N 6.256 127.454 121.223 -0.042 0.000 2.341 146 L HA 0.624 4.954 4.340 -0.016 0.000 0.267 146 L C -2.588 174.242 176.870 -0.066 0.000 1.009 146 L CA -2.139 52.668 54.840 -0.054 0.000 0.819 146 L CB 1.776 43.786 42.059 -0.083 0.000 1.323 146 L HN 0.187 nan 8.230 nan 0.000 0.425 147 P HA 0.069 nan 4.420 nan 0.000 0.268 147 P C 0.119 177.355 177.300 -0.107 0.000 1.205 147 P CA 0.022 63.093 63.100 -0.048 0.000 0.771 147 P CB 0.576 32.264 31.700 -0.021 0.000 0.858 148 G N 1.273 110.023 108.800 -0.083 0.000 2.667 148 G HA2 0.075 4.025 3.960 -0.016 0.000 0.250 148 G HA3 0.075 4.025 3.960 -0.016 0.000 0.250 148 G C 0.405 175.257 174.900 -0.080 0.000 1.212 148 G CA -0.455 44.562 45.100 -0.138 0.000 0.874 148 G HN 0.368 nan 8.290 nan 0.000 0.561 149 F N -0.628 119.373 119.950 0.086 0.000 2.102 149 F HA -0.015 4.499 4.527 -0.020 0.000 0.298 149 F C 2.188 178.047 175.800 0.099 0.000 1.105 149 F CA 1.330 59.377 58.000 0.078 0.000 1.239 149 F CB -0.302 38.745 39.000 0.079 0.000 0.991 149 F HN 0.443 nan 8.300 nan 0.000 0.474 150 F N 0.442 120.536 119.950 0.239 0.000 2.146 150 F HA -0.229 4.295 4.527 -0.005 0.000 0.298 150 F C 2.514 178.403 175.800 0.148 0.000 1.096 150 F CA 1.408 59.505 58.000 0.162 0.000 1.275 150 F CB -0.417 38.651 39.000 0.115 0.000 1.008 150 F HN -0.079 nan 8.300 nan 0.000 0.480 151 M N -0.334 119.375 119.600 0.181 0.000 2.106 151 M HA -0.315 4.156 4.480 -0.016 0.000 0.259 151 M C 2.090 178.408 176.300 0.029 0.000 1.068 151 M CA 2.027 57.387 55.300 0.101 0.000 1.100 151 M CB -0.186 32.468 32.600 0.091 0.000 1.351 151 M HN 0.290 nan 8.290 nan 0.000 0.404 152 M N -0.521 119.092 119.600 0.023 0.000 2.077 152 M HA -0.156 4.314 4.480 -0.016 0.000 0.261 152 M C 2.159 178.448 176.300 -0.018 0.000 1.070 152 M CA 1.864 57.174 55.300 0.017 0.000 1.125 152 M CB -0.580 32.048 32.600 0.047 0.000 1.339 152 M HN 0.446 nan 8.290 nan 0.000 0.409 153 V N -2.254 117.620 119.914 -0.067 0.000 2.407 153 V HA -0.269 3.842 4.120 -0.016 0.000 0.248 153 V C 2.091 178.104 176.094 -0.135 0.000 1.055 153 V CA 2.423 64.662 62.300 -0.102 0.000 1.049 153 V CB -1.491 30.261 31.823 -0.119 0.000 0.662 153 V HN 0.487 nan 8.190 nan 0.000 0.455 154 H N 2.176 121.008 119.070 -0.397 0.000 2.387 154 H HA -0.115 4.433 4.556 -0.014 0.000 0.299 154 H C 2.446 177.763 175.328 -0.018 0.000 1.090 154 H CA 2.093 57.994 56.048 -0.244 0.000 1.332 154 H CB -0.262 29.259 29.762 -0.402 0.000 1.386 154 H HN 0.685 nan 8.280 nan 0.000 0.516 155 S N -0.255 115.426 115.700 -0.031 0.000 2.382 155 S HA -0.136 4.324 4.470 -0.016 0.000 0.228 155 S C 2.202 176.759 174.600 -0.072 0.000 1.027 155 S CA 1.280 59.449 58.200 -0.050 0.000 0.991 155 S CB -0.614 62.591 63.200 0.008 0.000 0.823 155 S HN 0.457 nan 8.310 nan 0.000 0.469 156 L N -0.345 120.860 121.223 -0.030 0.000 2.093 156 L HA 0.069 4.399 4.340 -0.016 0.000 0.208 156 L C 2.506 179.386 176.870 0.017 0.000 1.085 156 L CA 1.441 56.279 54.840 -0.004 0.000 0.755 156 L CB -0.570 41.502 42.059 0.022 0.000 0.904 156 L HN 0.325 nan 8.230 nan 0.000 0.435 157 F N 0.831 120.689 119.950 -0.154 0.000 2.084 157 F HA -0.163 4.354 4.527 -0.015 0.000 0.296 157 F C 2.627 178.321 175.800 -0.176 0.000 1.111 157 F CA 1.495 59.403 58.000 -0.153 0.000 1.224 157 F CB -0.257 38.638 39.000 -0.175 0.000 0.991 157 F HN -0.128 nan 8.300 nan 0.000 0.471 158 R N 0.289 120.483 120.500 -0.509 0.000 2.148 158 R HA 0.066 4.396 4.340 -0.016 0.000 0.223 158 R C 2.199 178.301 176.300 -0.331 0.000 1.088 158 R CA 0.990 56.738 56.100 -0.586 0.000 0.985 158 R CB -1.526 28.474 30.300 -0.501 0.000 0.880 158 R HN 0.457 nan 8.270 nan 0.000 0.451 159 G N 0.525 109.195 108.800 -0.216 0.000 3.088 159 G HA2 -0.018 3.933 3.960 -0.016 0.000 0.217 159 G HA3 -0.018 3.933 3.960 -0.016 0.000 0.217 159 G C 0.223 175.062 174.900 -0.101 0.000 1.159 159 G CA 0.400 45.422 45.100 -0.129 0.000 0.760 159 G HN 0.354 nan 8.290 nan 0.000 0.550 160 T N -4.500 109.984 114.554 -0.117 0.000 2.896 160 T HA 0.657 4.997 4.350 -0.016 0.000 0.297 160 T C 1.068 175.717 174.700 -0.085 0.000 1.108 160 T CA 0.198 62.254 62.100 -0.073 0.000 1.004 160 T CB 1.875 70.722 68.868 -0.034 0.000 1.159 160 T HN 0.101 nan 8.240 nan 0.000 0.499 161 A N 1.097 123.885 122.820 -0.053 0.000 1.897 161 A HA 0.147 4.458 4.320 -0.016 0.000 0.215 161 A C 2.037 179.611 177.584 -0.016 0.000 1.181 161 A CA 0.869 52.879 52.037 -0.045 0.000 0.620 161 A CB -0.522 18.460 19.000 -0.029 0.000 0.821 161 A HN 0.855 nan 8.150 nan 0.000 0.443 162 K N -0.832 119.569 120.400 0.002 0.000 2.352 162 K HA 0.313 4.624 4.320 -0.016 0.000 0.194 162 K C -0.272 176.359 176.600 0.052 0.000 1.038 162 K CA -0.136 56.166 56.287 0.024 0.000 1.023 162 K CB 0.139 32.649 32.500 0.016 0.000 0.840 162 K HN 0.351 nan 8.250 nan 0.000 0.519 163 L N 3.724 124.985 121.223 0.064 0.000 2.326 163 L HA 0.260 4.591 4.340 -0.016 0.000 0.278 163 L C -2.077 174.918 176.870 0.209 0.000 1.092 163 L CA -2.096 52.803 54.840 0.099 0.000 0.810 163 L CB 0.336 42.442 42.059 0.078 0.000 1.153 163 L HN -0.069 nan 8.230 nan 0.000 0.439 164 P HA 0.158 nan 4.420 nan 0.000 0.278 164 P C -0.926 176.340 177.300 -0.056 0.000 1.266 164 P CA -0.761 62.389 63.100 0.083 0.000 0.807 164 P CB 1.317 33.016 31.700 -0.001 0.000 1.094 165 L N 1.405 122.340 121.223 -0.482 0.000 2.315 165 L HA 0.220 4.551 4.340 -0.016 0.000 0.283 165 L C -0.574 176.171 176.870 -0.207 0.000 1.089 165 L CA -0.194 54.355 54.840 -0.485 0.000 0.833 165 L CB 0.080 41.619 42.059 -0.867 0.000 1.170 165 L HN 0.027 nan 8.230 nan 0.000 0.442 166 V N 4.087 123.940 119.914 -0.102 0.000 2.617 166 V HA 0.339 4.449 4.120 -0.016 0.000 0.298 166 V C 0.122 176.216 176.094 0.000 0.000 1.048 166 V CA -0.864 61.415 62.300 -0.036 0.000 0.964 166 V CB 1.599 33.420 31.823 -0.004 0.000 1.004 166 V HN 0.773 nan 8.190 nan 0.000 0.466 167 E N 2.748 122.960 120.200 0.019 0.000 2.384 167 E HA 0.127 4.468 4.350 -0.016 0.000 0.266 167 E C -0.666 175.955 176.600 0.036 0.000 1.012 167 E CA 0.003 56.430 56.400 0.045 0.000 0.901 167 E CB 1.082 30.798 29.700 0.027 0.000 0.967 167 E HN 0.397 nan 8.360 nan 0.000 0.435 168 V N 6.217 126.162 119.914 0.053 0.000 2.387 168 V HA 0.205 4.315 4.120 -0.016 0.000 0.260 168 V C 0.264 176.308 176.094 -0.082 0.000 1.054 168 V CA 0.196 62.489 62.300 -0.010 0.000 0.967 168 V CB -0.296 31.540 31.823 0.022 0.000 1.036 168 V HN 0.602 nan 8.190 nan 0.000 0.481 169 K N 6.807 127.146 120.400 -0.102 0.000 2.543 169 K HA 0.515 4.825 4.320 -0.016 0.000 0.255 169 K C -3.051 173.461 176.600 -0.147 0.000 0.934 169 K CA -1.845 54.373 56.287 -0.116 0.000 0.810 169 K CB 2.929 35.398 32.500 -0.052 0.000 1.315 169 K HN 0.257 nan 8.250 nan 0.000 0.433 170 P HA 0.020 nan 4.420 nan 0.000 0.267 170 P C -1.191 175.956 177.300 -0.255 0.000 1.200 170 P CA -0.208 62.759 63.100 -0.222 0.000 0.772 170 P CB 0.783 32.355 31.700 -0.213 0.000 0.855 171 A N 2.455 125.036 122.820 -0.398 0.000 2.362 171 A HA 0.263 4.573 4.320 -0.016 0.000 0.276 171 A C 0.474 177.609 177.584 -0.749 0.000 1.153 171 A CA -0.361 51.148 52.037 -0.881 0.000 0.813 171 A CB -0.147 18.128 19.000 -1.210 0.000 1.081 171 A HN 0.622 nan 8.150 nan 0.000 0.507 172 D N 1.769 121.778 120.400 -0.651 0.000 3.071 172 D HA 0.391 5.021 4.640 -0.016 0.000 0.259 172 D C -0.648 175.596 176.300 -0.093 0.000 1.331 172 D CA -0.116 53.728 54.000 -0.261 0.000 0.861 172 D CB -0.772 39.991 40.800 -0.061 0.000 1.059 172 D HN 0.299 nan 8.370 nan 0.000 0.486 173 F N -2.788 117.167 119.950 0.008 0.000 2.719 173 F HA 0.355 4.873 4.527 -0.016 0.000 0.309 173 F C 0.506 176.325 175.800 0.031 0.000 1.138 173 F CA -1.427 56.583 58.000 0.016 0.000 0.943 173 F CB 0.714 39.721 39.000 0.011 0.000 1.304 173 F HN -0.249 nan 8.300 nan 0.000 0.445 174 V N -1.081 118.999 119.914 0.276 0.000 3.590 174 V HA 0.436 4.546 4.120 -0.016 0.000 0.265 174 V C -0.244 175.983 176.094 0.222 0.000 1.239 174 V CA 0.564 62.975 62.300 0.185 0.000 1.117 174 V CB 0.293 32.186 31.823 0.117 0.000 0.818 174 V HN 0.826 nan 8.190 nan 0.000 0.451 175 V N 0.777 120.866 119.914 0.292 0.000 2.733 175 V HA 0.853 4.964 4.120 -0.016 0.000 0.306 175 V C 0.367 176.553 176.094 0.153 0.000 1.084 175 V CA 0.174 62.595 62.300 0.203 0.000 0.905 175 V CB 1.512 33.391 31.823 0.092 0.000 1.010 175 V HN 0.493 nan 8.190 nan 0.000 0.424 176 G N 4.330 113.199 108.800 0.115 0.000 2.432 176 G HA2 0.393 4.344 3.960 -0.016 0.000 0.257 176 G HA3 0.393 4.344 3.960 -0.016 0.000 0.257 176 G C 0.269 175.067 174.900 -0.170 0.000 1.238 176 G CA -0.345 44.676 45.100 -0.132 0.000 0.838 176 G HN 0.736 nan 8.290 nan 0.000 0.547 177 K N 0.633 120.860 120.400 -0.288 0.000 2.358 177 K HA 0.148 4.458 4.320 -0.016 0.000 0.200 177 K C -0.131 176.393 176.600 -0.127 0.000 1.030 177 K CA 0.174 56.353 56.287 -0.179 0.000 1.097 177 K CB 0.812 33.194 32.500 -0.198 0.000 0.862 177 K HN 0.819 nan 8.250 nan 0.000 0.534 178 D N -2.564 117.762 120.400 -0.123 0.000 2.643 178 D HA 0.114 4.745 4.640 -0.016 0.000 0.283 178 D C 0.687 176.964 176.300 -0.037 0.000 1.242 178 D CA -0.575 53.385 54.000 -0.067 0.000 0.863 178 D CB 0.343 41.104 40.800 -0.064 0.000 1.382 178 D HN -0.289 nan 8.370 nan 0.000 0.444 179 T N -0.326 114.220 114.554 -0.014 0.000 2.684 179 T HA -0.142 4.198 4.350 -0.016 0.000 0.267 179 T C 1.350 176.063 174.700 0.021 0.000 1.036 179 T CA 1.718 63.823 62.100 0.008 0.000 1.148 179 T CB -0.262 68.614 68.868 0.013 0.000 0.863 179 T HN 0.462 nan 8.240 nan 0.000 0.436 180 E N 0.919 121.128 120.200 0.015 0.000 2.077 180 E HA -0.159 4.181 4.350 -0.016 0.000 0.193 180 E C 2.373 179.018 176.600 0.074 0.000 0.989 180 E CA 1.048 57.468 56.400 0.033 0.000 0.800 180 E CB -0.144 29.568 29.700 0.021 0.000 0.746 180 E HN 0.621 nan 8.360 nan 0.000 0.452 181 E N 0.654 120.888 120.200 0.056 0.000 2.110 181 E HA -0.172 4.168 4.350 -0.016 0.000 0.193 181 E C 1.899 178.641 176.600 0.236 0.000 0.988 181 E CA 0.841 57.332 56.400 0.152 0.000 0.804 181 E CB -0.109 29.436 29.700 -0.258 0.000 0.745 181 E HN 0.157 nan 8.360 nan 0.000 0.458 182 N N 0.711 119.477 118.700 0.110 0.000 2.104 182 N HA -0.141 4.590 4.740 -0.016 0.000 0.190 182 N C 1.765 177.347 175.510 0.121 0.000 1.024 182 N CA 1.053 54.172 53.050 0.116 0.000 0.853 182 N CB -0.067 38.457 38.487 0.062 0.000 1.008 182 N HN 0.135 nan 8.380 nan 0.000 0.424 183 I N 0.182 120.810 120.570 0.097 0.000 2.286 183 I HA -0.177 3.984 4.170 -0.016 0.000 0.245 183 I C 2.093 178.263 176.117 0.088 0.000 1.104 183 I CA 0.827 62.175 61.300 0.080 0.000 1.397 183 I CB -0.129 37.904 38.000 0.056 0.000 1.072 183 I HN 0.092 nan 8.210 nan 0.000 0.417 184 R N 0.356 120.919 120.500 0.105 0.000 2.081 184 R HA -0.190 4.140 4.340 -0.016 0.000 0.235 184 R C 2.283 178.608 176.300 0.041 0.000 1.131 184 R CA 1.312 57.453 56.100 0.070 0.000 0.960 184 R CB -0.537 29.817 30.300 0.089 0.000 0.856 184 R HN 0.211 nan 8.270 nan 0.000 0.436 185 L N 0.390 121.671 121.223 0.097 0.000 2.017 185 L HA -0.040 4.290 4.340 -0.016 0.000 0.208 185 L C 2.099 179.021 176.870 0.087 0.000 1.073 185 L CA 2.216 57.091 54.840 0.059 0.000 0.745 185 L CB -0.980 41.188 42.059 0.182 0.000 0.894 185 L HN 0.196 nan 8.230 nan 0.000 0.432 186 G N -1.411 107.452 108.800 0.106 0.000 2.402 186 G HA2 -0.139 3.811 3.960 -0.016 0.000 0.216 186 G HA3 -0.139 3.811 3.960 -0.016 0.000 0.216 186 G C 1.446 176.410 174.900 0.107 0.000 1.162 186 G CA 0.989 46.152 45.100 0.105 0.000 0.777 186 G HN 0.327 nan 8.290 nan 0.000 0.539 187 V N 0.050 120.027 119.914 0.106 0.000 2.379 187 V HA -0.060 4.050 4.120 -0.016 0.000 0.243 187 V C 2.875 179.102 176.094 0.221 0.000 1.035 187 V CA 1.258 63.645 62.300 0.146 0.000 1.035 187 V CB 0.095 32.002 31.823 0.140 0.000 0.673 187 V HN 0.228 nan 8.190 nan 0.000 0.457 188 V N 0.517 120.508 119.914 0.129 0.000 2.283 188 V HA -0.148 3.963 4.120 -0.016 0.000 0.239 188 V C 2.100 178.219 176.094 0.041 0.000 1.035 188 V CA 2.036 64.375 62.300 0.065 0.000 1.018 188 V CB -0.919 30.792 31.823 -0.187 0.000 0.658 188 V HN 0.536 nan 8.190 nan 0.000 0.459 189 N N 0.874 119.529 118.700 -0.074 0.000 2.149 189 N HA -0.156 4.574 4.740 -0.016 0.000 0.188 189 N C 1.888 177.316 175.510 -0.136 0.000 1.019 189 N CA 1.518 54.447 53.050 -0.202 0.000 0.857 189 N CB -0.347 38.015 38.487 -0.209 0.000 0.997 189 N HN 0.552 nan 8.380 nan 0.000 0.426 190 G N 0.881 109.734 108.800 0.089 0.000 2.421 190 G HA2 -0.218 3.733 3.960 -0.016 0.000 0.216 190 G HA3 -0.218 3.733 3.960 -0.016 0.000 0.216 190 G C 1.733 176.731 174.900 0.163 0.000 1.171 190 G CA 0.741 45.966 45.100 0.208 0.000 0.775 190 G HN 0.219 nan 8.290 nan 0.000 0.543 191 S N -0.110 115.675 115.700 0.141 0.000 2.382 191 S HA -0.094 4.366 4.470 -0.016 0.000 0.228 191 S C 2.524 177.176 174.600 0.086 0.000 1.027 191 S CA 1.056 59.314 58.200 0.097 0.000 0.991 191 S CB -0.211 63.028 63.200 0.065 0.000 0.823 191 S HN 0.188 nan 8.310 nan 0.000 0.469 192 V N 0.744 120.708 119.914 0.083 0.000 2.287 192 V HA -0.239 3.872 4.120 -0.016 0.000 0.248 192 V C 1.842 177.940 176.094 0.008 0.000 1.053 192 V CA 1.764 64.067 62.300 0.004 0.000 1.027 192 V CB -0.908 30.847 31.823 -0.114 0.000 0.646 192 V HN 0.562 nan 8.190 nan 0.000 0.447 193 Y N 0.288 120.619 120.300 0.050 0.000 2.165 193 Y HA -0.234 4.307 4.550 -0.014 0.000 0.286 193 Y C 2.571 178.486 175.900 0.025 0.000 1.155 193 Y CA 1.006 59.125 58.100 0.032 0.000 1.164 193 Y CB -0.522 37.953 38.460 0.026 0.000 0.978 193 Y HN 0.240 nan 8.280 nan 0.000 0.513 194 A N 0.500 123.431 122.820 0.185 0.000 1.865 194 A HA -0.209 4.101 4.320 -0.016 0.000 0.217 194 A C 2.188 179.812 177.584 0.067 0.000 1.191 194 A CA 1.791 53.886 52.037 0.098 0.000 0.623 194 A CB -1.139 17.897 19.000 0.061 0.000 0.826 194 A HN 0.475 nan 8.150 nan 0.000 0.444 195 L N -0.809 120.447 121.223 0.054 0.000 2.017 195 L HA -0.228 4.103 4.340 -0.016 0.000 0.208 195 L C 2.635 179.536 176.870 0.051 0.000 1.073 195 L CA 1.812 56.673 54.840 0.036 0.000 0.745 195 L CB -0.662 41.412 42.059 0.024 0.000 0.894 195 L HN 0.475 nan 8.230 nan 0.000 0.432 196 E N -0.066 120.181 120.200 0.078 0.000 2.110 196 E HA -0.181 4.159 4.350 -0.016 0.000 0.193 196 E C 2.226 178.871 176.600 0.075 0.000 0.988 196 E CA 1.044 57.495 56.400 0.085 0.000 0.804 196 E CB -0.313 29.461 29.700 0.122 0.000 0.745 196 E HN 0.583 nan 8.360 nan 0.000 0.458 197 G N 1.152 109.999 108.800 0.078 0.000 2.402 197 G HA2 -0.216 3.735 3.960 -0.016 0.000 0.216 197 G HA3 -0.216 3.735 3.960 -0.016 0.000 0.216 197 G C 1.595 176.518 174.900 0.039 0.000 1.162 197 G CA 0.436 45.569 45.100 0.054 0.000 0.777 197 G HN 0.109 nan 8.290 nan 0.000 0.539 198 I N 0.394 120.986 120.570 0.037 0.000 2.252 198 I HA -0.102 4.058 4.170 -0.016 0.000 0.245 198 I C 2.630 178.764 176.117 0.028 0.000 1.102 198 I CA 0.731 62.047 61.300 0.026 0.000 1.385 198 I CB -0.145 37.865 38.000 0.017 0.000 1.064 198 I HN 0.139 nan 8.210 nan 0.000 0.414 199 I N 0.583 121.171 120.570 0.029 0.000 2.179 199 I HA -0.214 3.946 4.170 -0.016 0.000 0.242 199 I C 2.663 178.802 176.117 0.038 0.000 1.088 199 I CA 1.657 62.974 61.300 0.028 0.000 1.357 199 I CB -0.838 37.179 38.000 0.030 0.000 1.051 199 I HN 0.256 nan 8.210 nan 0.000 0.409 200 G N 0.486 109.310 108.800 0.039 0.000 2.422 200 G HA2 -0.307 3.643 3.960 -0.016 0.000 0.218 200 G HA3 -0.307 3.643 3.960 -0.016 0.000 0.218 200 G C 1.746 176.667 174.900 0.035 0.000 1.146 200 G CA 0.758 45.881 45.100 0.037 0.000 0.769 200 G HN 0.181 nan 8.290 nan 0.000 0.547 201 R N 0.612 121.132 120.500 0.035 0.000 2.090 201 R HA 0.161 4.492 4.340 -0.016 0.000 0.228 201 R C 2.481 178.813 176.300 0.053 0.000 1.110 201 R CA 0.852 56.971 56.100 0.031 0.000 0.973 201 R CB -0.733 29.582 30.300 0.025 0.000 0.869 201 R HN 0.433 nan 8.270 nan 0.000 0.440 202 I N 0.659 121.276 120.570 0.078 0.000 2.151 202 I HA -0.345 3.815 4.170 -0.016 0.000 0.243 202 I C 2.067 178.290 176.117 0.177 0.000 1.080 202 I CA 1.744 63.137 61.300 0.154 0.000 1.339 202 I CB -0.250 37.806 38.000 0.094 0.000 1.039 202 I HN 0.182 nan 8.210 nan 0.000 0.409 203 K N 0.452 120.911 120.400 0.100 0.000 2.148 203 K HA -0.176 4.134 4.320 -0.016 0.000 0.204 203 K C 1.948 178.578 176.600 0.051 0.000 1.050 203 K CA 1.221 57.558 56.287 0.083 0.000 0.942 203 K CB -0.139 32.394 32.500 0.054 0.000 0.724 203 K HN 0.390 nan 8.250 nan 0.000 0.446 204 E N 0.336 120.552 120.200 0.027 0.000 2.118 204 E HA -0.169 4.171 4.350 -0.016 0.000 0.195 204 E C 1.887 178.457 176.600 -0.050 0.000 0.992 204 E CA 1.211 57.607 56.400 -0.007 0.000 0.804 204 E CB 0.103 29.798 29.700 -0.010 0.000 0.741 204 E HN 0.070 nan 8.360 nan 0.000 0.458 205 V N -0.543 119.320 119.914 -0.084 0.000 2.500 205 V HA -0.139 3.971 4.120 -0.016 0.000 0.243 205 V C 1.200 177.064 176.094 -0.384 0.000 1.039 205 V CA 1.333 63.464 62.300 -0.282 0.000 1.053 205 V CB -0.205 31.362 31.823 -0.427 0.000 0.695 205 V HN 0.255 nan 8.190 nan 0.000 0.463 206 Y N 0.134 120.425 120.300 -0.014 0.000 2.444 206 Y HA 0.557 5.097 4.550 -0.015 0.000 0.249 206 Y C 1.355 177.251 175.900 -0.006 0.000 1.134 206 Y CA 0.465 58.556 58.100 -0.014 0.000 1.261 206 Y CB 0.649 39.096 38.460 -0.022 0.000 1.143 206 Y HN 0.338 nan 8.280 nan 0.000 0.523 207 G N 0.714 109.576 108.800 0.103 0.000 2.685 207 G HA2 -0.273 3.677 3.960 -0.016 0.000 0.387 207 G HA3 -0.273 3.677 3.960 -0.016 0.000 0.387 207 G C -1.011 173.932 174.900 0.071 0.000 1.324 207 G CA -0.434 44.708 45.100 0.069 0.000 0.878 207 G HN 0.152 nan 8.290 nan 0.000 0.527 208 D N 0.809 121.240 120.400 0.052 0.000 2.671 208 D HA 0.353 4.983 4.640 -0.016 0.000 0.228 208 D C 1.303 177.632 176.300 0.048 0.000 1.102 208 D CA -0.085 53.942 54.000 0.045 0.000 1.044 208 D CB -0.836 39.984 40.800 0.034 0.000 1.113 208 D HN 0.557 nan 8.370 nan 0.000 0.480 209 L N 2.207 123.460 121.223 0.050 0.000 2.461 209 L HA 0.274 4.604 4.340 -0.016 0.000 0.272 209 L C -1.611 175.286 176.870 0.046 0.000 1.197 209 L CA -1.707 53.160 54.840 0.046 0.000 0.836 209 L CB 0.091 42.158 42.059 0.014 0.000 1.105 209 L HN 0.160 nan 8.230 nan 0.000 0.477 210 P HA 0.075 nan 4.420 nan 0.000 0.268 210 P C -0.766 176.565 177.300 0.051 0.000 1.205 210 P CA -0.138 63.015 63.100 0.088 0.000 0.771 210 P CB 0.860 32.659 31.700 0.165 0.000 0.858 211 V N 4.149 124.095 119.914 0.053 0.000 2.398 211 V HA 0.270 4.380 4.120 -0.016 0.000 0.286 211 V C 0.331 176.466 176.094 0.069 0.000 1.026 211 V CA -0.725 61.597 62.300 0.037 0.000 0.868 211 V CB 1.950 33.812 31.823 0.064 0.000 0.982 211 V HN 0.372 nan 8.190 nan 0.000 0.443 212 V N 7.030 126.951 119.914 0.011 0.000 2.435 212 V HA 0.572 4.683 4.120 -0.016 0.000 0.290 212 V C -0.830 175.248 176.094 -0.028 0.000 1.030 212 V CA -0.511 61.786 62.300 -0.005 0.000 0.881 212 V CB 1.575 33.382 31.823 -0.026 0.000 0.983 212 V HN 0.659 nan 8.190 nan 0.000 0.445 213 L N 6.017 127.214 121.223 -0.044 0.000 2.317 213 L HA 0.777 5.107 4.340 -0.016 0.000 0.281 213 L C 0.034 176.782 176.870 -0.204 0.000 1.024 213 L CA 0.505 55.301 54.840 -0.074 0.000 0.810 213 L CB 1.579 43.608 42.059 -0.050 0.000 1.240 213 L HN 0.971 nan 8.230 nan 0.000 0.427 214 T N 1.704 116.159 114.554 -0.166 0.000 2.731 214 T HA 0.812 5.152 4.350 -0.016 0.000 0.300 214 T C -0.721 173.909 174.700 -0.117 0.000 1.283 214 T CA 0.162 62.117 62.100 -0.242 0.000 1.005 214 T CB 1.608 70.362 68.868 -0.189 0.000 1.420 214 T HN 1.157 nan 8.240 nan 0.000 0.503 215 G N -0.588 108.145 108.800 -0.112 0.000 2.539 215 G HA2 0.285 4.235 3.960 -0.016 0.000 0.686 215 G HA3 0.285 4.235 3.960 -0.016 0.000 0.686 215 G C 0.690 175.591 174.900 0.001 0.000 1.258 215 G CA 0.061 45.139 45.100 -0.038 0.000 0.846 215 G HN 1.341 nan 8.290 nan 0.000 0.647 216 G N -1.024 107.786 108.800 0.017 0.000 2.509 216 G HA2 0.106 4.057 3.960 -0.016 0.000 0.218 216 G HA3 0.106 4.057 3.960 -0.016 0.000 0.218 216 G C 1.176 176.118 174.900 0.070 0.000 1.124 216 G CA 1.499 46.614 45.100 0.025 0.000 0.776 216 G HN 0.744 nan 8.290 nan 0.000 0.547 217 Q N 0.222 120.097 119.800 0.125 0.000 2.219 217 Q HA 0.102 4.432 4.340 -0.016 0.000 0.209 217 Q C 2.278 178.416 176.000 0.231 0.000 0.854 217 Q CA 0.371 56.296 55.803 0.203 0.000 0.960 217 Q CB 0.703 29.656 28.738 0.358 0.000 1.116 217 Q HN 0.555 nan 8.270 nan 0.000 0.500 218 S N 0.380 116.196 115.700 0.193 0.000 2.414 218 S HA -0.091 4.370 4.470 -0.016 0.000 0.227 218 S C 1.845 176.565 174.600 0.200 0.000 1.022 218 S CA 0.528 58.864 58.200 0.228 0.000 0.958 218 S CB 0.006 63.344 63.200 0.230 0.000 0.797 218 S HN 0.207 nan 8.310 nan 0.000 0.493 219 K N 1.789 122.302 120.400 0.187 0.000 2.147 219 K HA -0.069 4.241 4.320 -0.016 0.000 0.205 219 K C 2.162 178.720 176.600 -0.070 0.000 1.049 219 K CA 1.629 57.942 56.287 0.044 0.000 0.936 219 K CB -0.568 31.977 32.500 0.074 0.000 0.722 219 K HN 0.738 nan 8.250 nan 0.000 0.446 220 I N -1.166 119.370 120.570 -0.058 0.000 2.454 220 I HA -0.128 4.032 4.170 -0.016 0.000 0.254 220 I C 1.504 177.526 176.117 -0.159 0.000 1.156 220 I CA 1.017 62.240 61.300 -0.129 0.000 1.433 220 I CB -0.212 37.675 38.000 -0.187 0.000 1.082 220 I HN -0.054 nan 8.210 nan 0.000 0.432 221 V N -2.292 117.550 119.914 -0.121 0.000 3.276 221 V HA 0.239 4.349 4.120 -0.016 0.000 0.319 221 V C 1.990 178.046 176.094 -0.064 0.000 1.427 221 V CA -0.064 62.176 62.300 -0.100 0.000 1.102 221 V CB -0.247 31.543 31.823 -0.055 0.000 1.020 221 V HN 0.332 nan 8.190 nan 0.000 0.456 222 K N 1.349 121.680 120.400 -0.114 0.000 2.089 222 K HA -0.246 4.065 4.320 -0.016 0.000 0.210 222 K C 1.366 177.945 176.600 -0.035 0.000 1.048 222 K CA 2.498 58.671 56.287 -0.190 0.000 0.926 222 K CB -0.119 32.106 32.500 -0.458 0.000 0.714 222 K HN 0.533 nan 8.250 nan 0.000 0.448 223 D N -0.295 120.073 120.400 -0.053 0.000 2.349 223 D HA -0.004 4.626 4.640 -0.016 0.000 0.224 223 D C 1.257 177.550 176.300 -0.013 0.000 1.029 223 D CA 0.683 54.674 54.000 -0.016 0.000 0.879 223 D CB 0.263 41.031 40.800 -0.054 0.000 0.906 223 D HN 0.407 nan 8.370 nan 0.000 0.528 224 M N -0.439 119.150 119.600 -0.020 0.000 2.421 224 M HA 0.215 4.685 4.480 -0.016 0.000 0.258 224 M C 0.387 176.686 176.300 -0.001 0.000 1.122 224 M CA 0.302 55.578 55.300 -0.039 0.000 1.078 224 M CB 1.341 33.886 32.600 -0.091 0.000 1.380 224 M HN -0.209 nan 8.290 nan 0.000 0.499 225 I N 0.905 121.511 120.570 0.061 0.000 2.378 225 I HA 0.233 4.394 4.170 -0.016 0.000 0.291 225 I C 0.092 176.330 176.117 0.202 0.000 0.992 225 I CA -0.773 60.588 61.300 0.101 0.000 1.154 225 I CB 1.633 39.690 38.000 0.094 0.000 1.315 225 I HN -0.011 nan 8.210 nan 0.000 0.448 226 K N 7.154 127.627 120.400 0.122 0.000 2.447 226 K HA 0.116 4.426 4.320 -0.016 0.000 0.281 226 K C -0.814 175.876 176.600 0.150 0.000 1.031 226 K CA 0.168 56.503 56.287 0.080 0.000 1.019 226 K CB 0.278 32.799 32.500 0.035 0.000 0.918 226 K HN 0.698 nan 8.250 nan 0.000 0.476 227 H N 1.453 120.537 119.070 0.023 0.000 3.046 227 H HA 0.216 4.764 4.556 -0.014 0.000 0.361 227 H C -0.763 174.583 175.328 0.030 0.000 1.235 227 H CA -0.840 55.227 56.048 0.032 0.000 1.146 227 H CB 1.396 31.193 29.762 0.058 0.000 1.859 227 H HN 0.501 nan 8.280 nan 0.000 0.548 228 E N 1.234 121.474 120.200 0.066 0.000 2.389 228 E HA 0.355 4.695 4.350 -0.016 0.000 0.199 228 E C -0.099 176.545 176.600 0.072 0.000 0.978 228 E CA 0.369 56.778 56.400 0.014 0.000 0.912 228 E CB 0.781 30.499 29.700 0.029 0.000 0.907 228 E HN 0.483 nan 8.360 nan 0.000 0.494 229 I N 0.230 120.895 120.570 0.159 0.000 2.569 229 I HA 0.286 4.446 4.170 -0.016 0.000 0.290 229 I C -1.359 174.897 176.117 0.233 0.000 1.088 229 I CA -1.004 60.353 61.300 0.095 0.000 1.047 229 I CB 2.038 39.887 38.000 -0.251 0.000 1.237 229 I HN -0.170 nan 8.210 nan 0.000 0.421 230 F N 6.049 126.053 119.950 0.091 0.000 2.375 230 F HA 0.525 5.038 4.527 -0.024 0.000 0.361 230 F C -0.734 175.067 175.800 0.001 0.000 1.117 230 F CA -0.353 57.638 58.000 -0.014 0.000 1.037 230 F CB 0.819 39.815 39.000 -0.007 0.000 1.192 230 F HN 0.345 nan 8.300 nan 0.000 0.452 231 D N 5.218 125.301 120.400 -0.529 0.000 2.330 231 D HA 0.148 4.778 4.640 -0.016 0.000 0.249 231 D C 0.416 176.449 176.300 -0.445 0.000 1.306 231 D CA -0.104 53.696 54.000 -0.333 0.000 0.956 231 D CB 0.863 41.629 40.800 -0.058 0.000 1.261 231 D HN 0.714 nan 8.370 nan 0.000 0.544 232 E N 0.998 120.880 120.200 -0.530 0.000 2.333 232 E HA -0.107 4.233 4.350 -0.016 0.000 0.198 232 E C 0.211 176.669 176.600 -0.235 0.000 1.007 232 E CA 0.690 56.860 56.400 -0.384 0.000 0.845 232 E CB 0.440 29.980 29.700 -0.267 0.000 0.766 232 E HN 0.396 nan 8.360 nan 0.000 0.507 233 D N 0.237 120.510 120.400 -0.213 0.000 2.328 233 D HA -0.007 4.624 4.640 -0.016 0.000 0.221 233 D C 1.550 177.714 176.300 -0.227 0.000 1.072 233 D CA -0.029 53.818 54.000 -0.255 0.000 0.850 233 D CB 0.294 40.891 40.800 -0.339 0.000 0.922 233 D HN 0.089 nan 8.370 nan 0.000 0.516 234 L N 0.842 121.989 121.223 -0.127 0.000 2.012 234 L HA -0.201 4.129 4.340 -0.016 0.000 0.210 234 L C 2.081 178.929 176.870 -0.036 0.000 1.073 234 L CA 1.782 56.607 54.840 -0.025 0.000 0.748 234 L CB -0.767 41.305 42.059 0.022 0.000 0.891 234 L HN -0.056 nan 8.230 nan 0.000 0.431 235 T N -0.146 114.366 114.554 -0.071 0.000 2.708 235 T HA -0.134 4.207 4.350 -0.016 0.000 0.266 235 T C 1.972 176.626 174.700 -0.077 0.000 1.037 235 T CA 1.550 63.615 62.100 -0.058 0.000 1.146 235 T CB -0.251 68.574 68.868 -0.072 0.000 0.865 235 T HN 0.170 nan 8.240 nan 0.000 0.435 236 I N 1.412 121.890 120.570 -0.153 0.000 2.286 236 I HA -0.118 4.042 4.170 -0.016 0.000 0.248 236 I C 2.290 178.288 176.117 -0.198 0.000 1.115 236 I CA 1.457 62.647 61.300 -0.182 0.000 1.392 236 I CB -0.828 37.000 38.000 -0.286 0.000 1.065 236 I HN 0.313 nan 8.210 nan 0.000 0.418 237 K N 0.480 120.698 120.400 -0.303 0.000 2.097 237 K HA -0.128 4.182 4.320 -0.016 0.000 0.206 237 K C 2.158 178.854 176.600 0.160 0.000 1.049 237 K CA 1.432 57.641 56.287 -0.130 0.000 0.933 237 K CB -0.471 31.992 32.500 -0.061 0.000 0.717 237 K HN 0.419 nan 8.250 nan 0.000 0.442 238 G N 0.737 109.628 108.800 0.152 0.000 2.408 238 G HA2 -0.192 3.758 3.960 -0.016 0.000 0.217 238 G HA3 -0.192 3.758 3.960 -0.016 0.000 0.217 238 G C 1.552 176.564 174.900 0.187 0.000 1.150 238 G CA 0.591 45.822 45.100 0.217 0.000 0.776 238 G HN 0.083 nan 8.290 nan 0.000 0.542 239 V N -0.033 119.941 119.914 0.099 0.000 2.287 239 V HA -0.239 3.871 4.120 -0.016 0.000 0.248 239 V C 2.265 178.438 176.094 0.130 0.000 1.053 239 V CA 1.923 64.266 62.300 0.071 0.000 1.027 239 V CB -0.772 31.068 31.823 0.029 0.000 0.646 239 V HN 0.501 nan 8.190 nan 0.000 0.447 240 Y N 0.434 120.791 120.300 0.095 0.000 2.097 240 Y HA -0.293 4.248 4.550 -0.016 0.000 0.282 240 Y C 2.808 178.729 175.900 0.035 0.000 1.152 240 Y CA 2.263 60.445 58.100 0.137 0.000 1.136 240 Y CB -0.370 38.159 38.460 0.114 0.000 0.975 240 Y HN 0.327 nan 8.280 nan 0.000 0.498 241 H N -1.273 117.909 119.070 0.187 0.000 2.353 241 H HA -0.192 4.355 4.556 -0.015 0.000 0.300 241 H C 2.162 177.457 175.328 -0.056 0.000 1.090 241 H CA 1.829 57.913 56.048 0.060 0.000 1.327 241 H CB -0.970 28.881 29.762 0.148 0.000 1.383 241 H HN 0.497 nan 8.280 nan 0.000 0.508 242 F N 1.027 120.971 119.950 -0.011 0.000 2.102 242 F HA -0.214 4.304 4.527 -0.016 0.000 0.298 242 F C 2.381 178.022 175.800 -0.264 0.000 1.105 242 F CA 1.306 59.253 58.000 -0.088 0.000 1.239 242 F CB -0.445 38.522 39.000 -0.055 0.000 0.991 242 F HN 0.076 nan 8.300 nan 0.000 0.474 243 C N -0.889 118.258 119.300 -0.255 0.000 2.492 243 C HA 0.075 4.526 4.460 -0.016 0.000 0.279 243 C C 1.826 176.135 174.990 -1.136 0.000 1.335 243 C CA 0.415 58.950 59.018 -0.804 0.000 1.734 243 C CB -1.305 25.659 27.740 -1.293 0.000 2.027 243 C HN 0.469 nan 8.230 nan 0.000 0.496 244 F N 0.348 119.988 119.950 -0.517 0.000 2.825 244 F HA 0.343 4.858 4.527 -0.019 0.000 0.322 244 F C 1.693 177.110 175.800 -0.638 0.000 1.127 244 F CA -0.132 57.435 58.000 -0.722 0.000 1.164 244 F CB -0.686 37.558 39.000 -1.259 0.000 1.101 244 F HN 0.172 nan 8.300 nan 0.000 0.529 245 G N 0.000 108.607 108.800 -0.321 0.000 5.446 245 G HA2 0.000 3.950 3.960 -0.016 0.000 0.244 245 G HA3 0.000 3.950 3.960 -0.016 0.000 0.244 245 G CA 0.000 45.043 45.100 -0.095 0.000 0.502 245 G HN 0.000 nan 8.290 nan 0.000 0.925