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 2qy2_1_A DATA FIRST_RESID 11 DATA SEQUENCE DITIFSENEY NEIVEMLRDY SNGDNLEFEV SFKNINYPNF MRITEHYINI DATA SEQUENCE TPENKIESNN YLDISLIFPD KNVYRVSLFN QEQIGEFITK FSKASSNDIS DATA SEQUENCE RYIVSLDPSD DIEIVYKNRG SGKLIGIDNW AITIKSTEEI PLVAXXXKIS DATA SEQUENCE KPKITGSERI MYRYKTRYSF TINKNSRIDI TDVKSSPIIW KLMTVPSNYE DATA SEQUENCE LELELINKID INTLESELLN VFMIIQD 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 11 D HA 0.000 nan 4.640 nan 0.000 0.175 11 D C 0.000 176.320 176.300 0.034 0.000 2.045 11 D CA 0.000 54.015 54.000 0.025 0.000 0.868 11 D CB 0.000 40.812 40.800 0.020 0.000 0.688 12 I N 1.332 121.926 120.570 0.039 0.000 2.545 12 I HA 0.456 4.629 4.170 0.006 0.000 0.292 12 I C -0.355 175.782 176.117 0.034 0.000 1.040 12 I CA -0.146 61.192 61.300 0.064 0.000 1.068 12 I CB 1.893 39.960 38.000 0.111 0.000 1.251 12 I HN 0.196 nan 8.210 nan 0.000 0.424 13 T N 4.221 118.808 114.554 0.055 0.000 2.929 13 T HA 0.529 4.883 4.350 0.006 0.000 0.284 13 T C 0.742 175.425 174.700 -0.029 0.000 1.014 13 T CA -0.616 61.485 62.100 0.001 0.000 1.051 13 T CB 2.011 70.907 68.868 0.047 0.000 1.028 13 T HN 0.554 nan 8.240 nan 0.000 0.485 14 I N -0.616 119.760 120.570 -0.323 0.000 2.947 14 I HA 0.254 4.428 4.170 0.006 0.000 0.263 14 I C -0.122 175.836 176.117 -0.265 0.000 1.130 14 I CA -0.020 60.884 61.300 -0.660 0.000 1.448 14 I CB 0.209 37.409 38.000 -1.333 0.000 1.222 14 I HN 0.452 nan 8.210 nan 0.000 0.453 15 F N 1.625 121.624 119.950 0.081 0.000 2.399 15 F HA 0.345 4.876 4.527 0.006 0.000 0.334 15 F C 1.029 176.919 175.800 0.149 0.000 1.097 15 F CA -1.567 56.514 58.000 0.136 0.000 1.076 15 F CB 0.731 39.831 39.000 0.167 0.000 1.162 15 F HN -0.100 nan 8.300 nan 0.000 0.495 16 S N 0.531 116.434 115.700 0.339 0.000 2.661 16 S HA 0.197 4.671 4.470 0.006 0.000 0.265 16 S C 1.158 175.876 174.600 0.197 0.000 1.225 16 S CA -0.369 57.953 58.200 0.204 0.000 0.986 16 S CB 0.921 64.213 63.200 0.154 0.000 1.008 16 S HN 0.782 nan 8.310 nan 0.000 0.565 17 E N 0.697 120.962 120.200 0.107 0.000 2.085 17 E HA -0.223 4.131 4.350 0.006 0.000 0.194 17 E C 1.498 178.169 176.600 0.119 0.000 0.994 17 E CA 1.472 57.915 56.400 0.072 0.000 0.801 17 E CB -0.220 29.491 29.700 0.017 0.000 0.743 17 E HN 0.649 nan 8.360 nan 0.000 0.453 18 N N 0.603 119.362 118.700 0.098 0.000 2.142 18 N HA -0.133 4.610 4.740 0.006 0.000 0.186 18 N C 1.559 177.118 175.510 0.082 0.000 1.023 18 N CA 1.122 54.221 53.050 0.081 0.000 0.852 18 N CB -0.153 38.368 38.487 0.057 0.000 0.998 18 N HN 0.310 nan 8.380 nan 0.000 0.424 19 E N -0.288 119.971 120.200 0.099 0.000 2.072 19 E HA -0.181 4.173 4.350 0.006 0.000 0.191 19 E C 1.631 178.212 176.600 -0.031 0.000 0.985 19 E CA 0.666 57.088 56.400 0.037 0.000 0.801 19 E CB -0.189 29.578 29.700 0.111 0.000 0.750 19 E HN 0.381 nan 8.360 nan 0.000 0.452 20 Y N 2.343 122.627 120.300 -0.027 0.000 2.097 20 Y HA -0.266 4.288 4.550 0.006 0.000 0.282 20 Y C 1.910 177.779 175.900 -0.053 0.000 1.152 20 Y CA 1.804 59.889 58.100 -0.026 0.000 1.136 20 Y CB -0.095 38.420 38.460 0.092 0.000 0.975 20 Y HN -0.004 nan 8.280 nan 0.000 0.498 21 N N 0.414 119.255 118.700 0.236 0.000 2.166 21 N HA -0.154 4.590 4.740 0.006 0.000 0.186 21 N C 1.668 177.191 175.510 0.020 0.000 1.019 21 N CA 1.709 54.840 53.050 0.136 0.000 0.856 21 N CB -0.349 38.217 38.487 0.132 0.000 0.993 21 N HN 0.587 nan 8.380 nan 0.000 0.426 22 E N 0.351 120.547 120.200 -0.007 0.000 2.107 22 E HA 0.013 4.367 4.350 0.006 0.000 0.191 22 E C 1.882 178.443 176.600 -0.065 0.000 0.982 22 E CA 0.469 56.851 56.400 -0.031 0.000 0.809 22 E CB 0.011 29.691 29.700 -0.032 0.000 0.756 22 E HN 0.330 nan 8.360 nan 0.000 0.459 23 I N 0.537 121.019 120.570 -0.147 0.000 2.439 23 I HA -0.203 3.971 4.170 0.006 0.000 0.251 23 I C 2.224 178.262 176.117 -0.133 0.000 1.139 23 I CA 0.459 61.661 61.300 -0.164 0.000 1.438 23 I CB 0.011 37.765 38.000 -0.409 0.000 1.085 23 I HN -0.029 nan 8.210 nan 0.000 0.427 24 V N 0.692 120.495 119.914 -0.184 0.000 2.343 24 V HA -0.292 3.832 4.120 0.006 0.000 0.247 24 V C 2.510 178.562 176.094 -0.070 0.000 1.051 24 V CA 2.012 64.216 62.300 -0.161 0.000 1.036 24 V CB -0.572 31.162 31.823 -0.148 0.000 0.654 24 V HN 0.491 nan 8.190 nan 0.000 0.451 25 E N -0.391 119.789 120.200 -0.033 0.000 2.106 25 E HA -0.206 4.147 4.350 0.006 0.000 0.192 25 E C 2.251 178.867 176.600 0.027 0.000 0.984 25 E CA 1.306 57.706 56.400 -0.001 0.000 0.806 25 E CB -0.071 29.632 29.700 0.006 0.000 0.750 25 E HN 0.557 nan 8.360 nan 0.000 0.458 26 M N 0.207 119.839 119.600 0.053 0.000 2.175 26 M HA -0.138 4.345 4.480 0.006 0.000 0.264 26 M C 2.327 178.746 176.300 0.198 0.000 1.063 26 M CA 1.068 56.461 55.300 0.154 0.000 1.119 26 M CB -0.067 32.672 32.600 0.232 0.000 1.377 26 M HN 0.155 nan 8.290 nan 0.000 0.415 27 L N -0.692 120.554 121.223 0.038 0.000 2.156 27 L HA -0.169 4.175 4.340 0.006 0.000 0.208 27 L C 2.651 179.520 176.870 -0.002 0.000 1.095 27 L CA 1.068 55.835 54.840 -0.122 0.000 0.770 27 L CB -0.492 41.401 42.059 -0.277 0.000 0.914 27 L HN 0.288 nan 8.230 nan 0.000 0.439 28 R N 0.184 120.681 120.500 -0.005 0.000 2.066 28 R HA -0.162 4.182 4.340 0.006 0.000 0.232 28 R C 1.844 178.152 176.300 0.013 0.000 1.131 28 R CA 1.786 57.881 56.100 -0.008 0.000 0.955 28 R CB -0.099 30.195 30.300 -0.011 0.000 0.851 28 R HN 0.241 nan 8.270 nan 0.000 0.432 29 D N -0.329 120.101 120.400 0.052 0.000 2.144 29 D HA -0.202 4.442 4.640 0.006 0.000 0.199 29 D C 1.577 177.933 176.300 0.095 0.000 0.984 29 D CA 1.103 55.142 54.000 0.064 0.000 0.834 29 D CB -0.423 40.424 40.800 0.079 0.000 0.955 29 D HN 0.309 nan 8.370 nan 0.000 0.465 30 Y N 2.072 122.387 120.300 0.025 0.000 2.145 30 Y HA -0.237 4.316 4.550 0.006 0.000 0.286 30 Y C 2.330 178.225 175.900 -0.007 0.000 1.145 30 Y CA 2.004 60.126 58.100 0.037 0.000 1.148 30 Y CB -0.580 37.919 38.460 0.064 0.000 0.981 30 Y HN 0.003 nan 8.280 nan 0.000 0.507 31 S N -0.488 115.041 115.700 -0.284 0.000 2.481 31 S HA -0.095 4.379 4.470 0.006 0.000 0.231 31 S C 1.505 175.975 174.600 -0.217 0.000 0.996 31 S CA 1.096 59.081 58.200 -0.358 0.000 0.942 31 S CB -0.339 62.740 63.200 -0.203 0.000 0.768 31 S HN 0.519 nan 8.310 nan 0.000 0.520 32 N N 1.582 120.205 118.700 -0.127 0.000 2.415 32 N HA 0.216 4.959 4.740 0.006 0.000 0.174 32 N C 0.767 176.240 175.510 -0.062 0.000 1.048 32 N CA 0.710 53.712 53.050 -0.079 0.000 0.895 32 N CB -0.077 38.384 38.487 -0.043 0.000 1.036 32 N HN 0.533 nan 8.380 nan 0.000 0.449 33 G N 0.603 109.372 108.800 -0.052 0.000 2.400 33 G HA2 0.271 4.235 3.960 0.006 0.000 0.301 33 G HA3 0.271 4.235 3.960 0.006 0.000 0.301 33 G C -0.571 174.308 174.900 -0.034 0.000 1.154 33 G CA -0.426 44.661 45.100 -0.022 0.000 0.852 33 G HN -0.038 nan 8.290 nan 0.000 0.511 34 D N 1.146 121.535 120.400 -0.017 0.000 2.341 34 D HA 0.065 4.709 4.640 0.006 0.000 0.245 34 D C 0.501 176.808 176.300 0.011 0.000 1.106 34 D CA -0.083 53.908 54.000 -0.015 0.000 0.905 34 D CB 0.855 41.649 40.800 -0.009 0.000 1.202 34 D HN 0.422 nan 8.370 nan 0.000 0.426 35 N N 0.129 118.838 118.700 0.014 0.000 2.713 35 N HA -0.196 4.548 4.740 0.006 0.000 0.251 35 N C -0.417 175.138 175.510 0.075 0.000 1.117 35 N CA 0.580 53.654 53.050 0.040 0.000 0.770 35 N CB -1.205 37.304 38.487 0.037 0.000 1.137 35 N HN 0.495 nan 8.380 nan 0.000 0.566 36 L N 0.678 121.965 121.223 0.105 0.000 2.350 36 L HA 0.262 4.606 4.340 0.006 0.000 0.275 36 L C 0.725 177.801 176.870 0.343 0.000 1.099 36 L CA -0.076 54.881 54.840 0.194 0.000 0.808 36 L CB 0.880 43.078 42.059 0.231 0.000 1.149 36 L HN -0.102 nan 8.230 nan 0.000 0.442 37 E N 2.318 122.666 120.200 0.247 0.000 2.227 37 E HA 0.416 4.770 4.350 0.006 0.000 0.268 37 E C -1.440 175.156 176.600 -0.007 0.000 0.907 37 E CA -0.553 55.952 56.400 0.176 0.000 0.786 37 E CB 2.885 32.629 29.700 0.073 0.000 1.191 37 E HN 0.261 nan 8.360 nan 0.000 0.411 38 F N 1.491 121.153 119.950 -0.481 0.000 2.477 38 F HA 0.322 4.853 4.527 0.006 0.000 0.335 38 F C -0.253 175.358 175.800 -0.313 0.000 1.130 38 F CA -0.462 57.202 58.000 -0.559 0.000 0.948 38 F CB 1.240 39.570 39.000 -1.117 0.000 1.154 38 F HN 0.339 nan 8.300 nan 0.000 0.439 39 E N 4.895 124.837 120.200 -0.431 0.000 2.314 39 E HA 0.580 4.933 4.350 0.006 0.000 0.272 39 E C -2.016 174.408 176.600 -0.294 0.000 0.884 39 E CA -0.825 55.439 56.400 -0.227 0.000 0.753 39 E CB 2.322 31.937 29.700 -0.141 0.000 1.213 39 E HN 0.432 nan 8.360 nan 0.000 0.432 40 V N 3.229 123.075 119.914 -0.114 0.000 2.326 40 V HA 0.300 4.424 4.120 0.006 0.000 0.281 40 V C -0.441 175.618 176.094 -0.058 0.000 1.015 40 V CA -0.639 61.580 62.300 -0.135 0.000 0.823 40 V CB 1.298 33.066 31.823 -0.091 0.000 1.009 40 V HN 0.606 nan 8.190 nan 0.000 0.436 41 S N 5.151 120.799 115.700 -0.087 0.000 2.457 41 S HA 0.653 5.127 4.470 0.006 0.000 0.289 41 S C -0.548 174.047 174.600 -0.007 0.000 1.163 41 S CA -0.288 57.936 58.200 0.041 0.000 1.078 41 S CB 0.513 63.728 63.200 0.024 0.000 0.987 41 S HN 0.441 nan 8.310 nan 0.000 0.482 42 F N 2.693 122.677 119.950 0.057 0.000 2.391 42 F HA 0.429 4.960 4.527 0.006 0.000 0.359 42 F C 0.675 176.544 175.800 0.116 0.000 1.122 42 F CA -0.854 57.208 58.000 0.102 0.000 1.120 42 F CB 0.701 39.747 39.000 0.077 0.000 1.142 42 F HN 0.248 nan 8.300 nan 0.000 0.483 43 K N 2.305 122.856 120.400 0.252 0.000 2.126 43 K HA 0.291 4.615 4.320 0.006 0.000 0.257 43 K C 0.367 177.091 176.600 0.207 0.000 1.007 43 K CA -0.283 56.117 56.287 0.189 0.000 0.928 43 K CB 0.218 32.795 32.500 0.129 0.000 1.013 43 K HN 0.504 nan 8.250 nan 0.000 0.473 44 N N 0.635 119.434 118.700 0.164 0.000 2.735 44 N HA -0.189 4.554 4.740 0.006 0.000 0.248 44 N C -0.992 174.623 175.510 0.174 0.000 1.083 44 N CA 0.530 53.672 53.050 0.153 0.000 0.703 44 N CB -1.045 37.517 38.487 0.126 0.000 1.005 44 N HN 0.327 nan 8.380 nan 0.000 0.550 45 I N 1.501 122.193 120.570 0.203 0.000 2.396 45 I HA 0.077 4.251 4.170 0.006 0.000 0.289 45 I C 1.092 177.348 176.117 0.232 0.000 1.056 45 I CA -0.214 61.208 61.300 0.203 0.000 1.365 45 I CB 0.411 38.547 38.000 0.227 0.000 1.407 45 I HN 0.204 nan 8.210 nan 0.000 0.509 46 N N 5.469 124.258 118.700 0.148 0.000 2.671 46 N HA 0.129 4.872 4.740 0.006 0.000 0.303 46 N C 0.794 176.216 175.510 -0.145 0.000 1.277 46 N CA -0.630 52.502 53.050 0.137 0.000 0.933 46 N CB 0.274 38.836 38.487 0.126 0.000 1.190 46 N HN 0.433 nan 8.380 nan 0.000 0.600 47 Y N 0.431 120.527 120.300 -0.341 0.000 2.128 47 Y HA -0.012 4.542 4.550 0.006 0.000 0.284 47 Y C -0.955 174.831 175.900 -0.190 0.000 1.154 47 Y CA 1.959 59.742 58.100 -0.528 0.000 1.149 47 Y CB -1.166 37.161 38.460 -0.222 0.000 0.976 47 Y HN 0.509 nan 8.280 nan 0.000 0.505 48 P HA -0.122 nan 4.420 nan 0.000 0.221 48 P C 0.860 178.037 177.300 -0.204 0.000 1.150 48 P CA 1.581 64.547 63.100 -0.223 0.000 0.800 48 P CB 0.018 31.683 31.700 -0.058 0.000 0.787 49 N N -0.369 118.252 118.700 -0.132 0.000 2.142 49 N HA -0.126 4.618 4.740 0.006 0.000 0.186 49 N C 1.590 177.033 175.510 -0.112 0.000 1.023 49 N CA 0.759 53.758 53.050 -0.086 0.000 0.852 49 N CB -1.217 37.266 38.487 -0.007 0.000 0.998 49 N HN 0.105 nan 8.380 nan 0.000 0.424 50 F N 1.813 121.574 119.950 -0.315 0.000 2.095 50 F HA -0.126 4.405 4.527 0.006 0.000 0.298 50 F C 2.215 177.846 175.800 -0.282 0.000 1.104 50 F CA 1.364 59.187 58.000 -0.295 0.000 1.232 50 F CB -0.179 38.494 39.000 -0.545 0.000 0.987 50 F HN -0.076 nan 8.300 nan 0.000 0.475 51 M N -0.079 119.238 119.600 -0.472 0.000 2.132 51 M HA -0.172 4.312 4.480 0.006 0.000 0.263 51 M C 2.422 178.503 176.300 -0.366 0.000 1.065 51 M CA 1.599 56.601 55.300 -0.497 0.000 1.122 51 M CB -1.179 31.129 32.600 -0.487 0.000 1.365 51 M HN 0.235 nan 8.290 nan 0.000 0.411 52 R N 0.789 121.121 120.500 -0.280 0.000 2.066 52 R HA -0.100 4.244 4.340 0.006 0.000 0.232 52 R C 2.078 178.250 176.300 -0.212 0.000 1.131 52 R CA 1.375 57.349 56.100 -0.210 0.000 0.955 52 R CB -0.242 29.958 30.300 -0.167 0.000 0.851 52 R HN 0.273 nan 8.270 nan 0.000 0.432 53 I N 0.349 120.790 120.570 -0.213 0.000 2.179 53 I HA -0.268 3.905 4.170 0.006 0.000 0.242 53 I C 2.198 178.238 176.117 -0.128 0.000 1.088 53 I CA 1.752 62.966 61.300 -0.142 0.000 1.357 53 I CB -0.396 37.564 38.000 -0.067 0.000 1.051 53 I HN 0.246 nan 8.210 nan 0.000 0.409 54 T N -0.004 114.375 114.554 -0.291 0.000 2.708 54 T HA -0.152 4.202 4.350 0.006 0.000 0.266 54 T C 1.839 176.356 174.700 -0.305 0.000 1.037 54 T CA 1.178 63.079 62.100 -0.331 0.000 1.146 54 T CB -0.200 68.253 68.868 -0.692 0.000 0.865 54 T HN 0.286 nan 8.240 nan 0.000 0.435 55 E N 0.535 120.559 120.200 -0.293 0.000 2.072 55 E HA -0.145 4.209 4.350 0.006 0.000 0.191 55 E C 2.065 178.521 176.600 -0.240 0.000 0.985 55 E CA 0.839 57.099 56.400 -0.233 0.000 0.801 55 E CB -0.486 29.097 29.700 -0.195 0.000 0.750 55 E HN 0.610 nan 8.360 nan 0.000 0.452 56 H N -0.203 118.654 119.070 -0.355 0.000 2.290 56 H HA -0.171 4.388 4.556 0.006 0.000 0.298 56 H C 1.740 176.730 175.328 -0.564 0.000 1.087 56 H CA 1.715 57.487 56.048 -0.459 0.000 1.291 56 H CB -0.095 29.321 29.762 -0.577 0.000 1.369 56 H HN 0.181 nan 8.280 nan 0.000 0.492 57 Y N 0.315 120.308 120.300 -0.511 0.000 2.286 57 Y HA -0.042 4.512 4.550 0.006 0.000 0.293 57 Y C 2.962 178.439 175.900 -0.705 0.000 1.124 57 Y CA 0.633 58.229 58.100 -0.839 0.000 1.178 57 Y CB -0.245 37.234 38.460 -1.635 0.000 1.010 57 Y HN 0.147 nan 8.280 nan 0.000 0.536 58 I N 0.121 120.480 120.570 -0.353 0.000 2.286 58 I HA -0.331 3.843 4.170 0.006 0.000 0.248 58 I C 1.568 177.638 176.117 -0.078 0.000 1.115 58 I CA 1.219 62.491 61.300 -0.046 0.000 1.392 58 I CB -0.237 37.753 38.000 -0.017 0.000 1.065 58 I HN 0.289 nan 8.210 nan 0.000 0.418 59 N N 0.795 119.390 118.700 -0.176 0.000 2.354 59 N HA -0.060 4.684 4.740 0.006 0.000 0.179 59 N C 1.641 177.053 175.510 -0.164 0.000 1.021 59 N CA 1.283 54.237 53.050 -0.160 0.000 0.887 59 N CB 0.070 38.442 38.487 -0.191 0.000 0.974 59 N HN 0.553 nan 8.380 nan 0.000 0.437 60 I N -3.481 116.956 120.570 -0.222 0.000 4.181 60 I HA 0.248 4.421 4.170 0.006 0.000 0.331 60 I C -0.245 175.823 176.117 -0.083 0.000 1.312 60 I CA -0.057 61.135 61.300 -0.181 0.000 1.146 60 I CB 0.199 38.028 38.000 -0.284 0.000 1.074 60 I HN -0.319 nan 8.210 nan 0.000 0.402 61 T N 5.504 120.038 114.554 -0.033 0.000 2.817 61 T HA 0.350 4.704 4.350 0.006 0.000 0.293 61 T C -2.345 172.401 174.700 0.077 0.000 0.964 61 T CA -0.857 61.284 62.100 0.069 0.000 1.085 61 T CB 0.755 69.739 68.868 0.194 0.000 0.921 61 T HN 0.134 nan 8.240 nan 0.000 0.502 62 P HA 0.133 nan 4.420 nan 0.000 0.268 62 P C 0.770 178.114 177.300 0.074 0.000 1.205 62 P CA -0.116 63.016 63.100 0.053 0.000 0.771 62 P CB 0.873 32.597 31.700 0.040 0.000 0.858 63 E N 3.193 123.429 120.200 0.061 0.000 2.169 63 E HA -0.268 4.086 4.350 0.006 0.000 0.202 63 E C 1.506 178.140 176.600 0.057 0.000 1.016 63 E CA 2.002 58.441 56.400 0.065 0.000 0.817 63 E CB -0.411 29.317 29.700 0.048 0.000 0.736 63 E HN 0.503 nan 8.360 nan 0.000 0.462 64 N N -0.439 118.286 118.700 0.042 0.000 2.515 64 N HA -0.106 4.638 4.740 0.006 0.000 0.185 64 N C 0.605 176.133 175.510 0.030 0.000 1.109 64 N CA 0.608 53.675 53.050 0.028 0.000 0.903 64 N CB 0.186 38.684 38.487 0.019 0.000 0.969 64 N HN 0.023 nan 8.380 nan 0.000 0.450 65 K N 0.479 120.911 120.400 0.054 0.000 2.373 65 K HA 0.334 4.658 4.320 0.006 0.000 0.202 65 K C 0.042 176.691 176.600 0.080 0.000 1.025 65 K CA -0.167 56.157 56.287 0.062 0.000 1.115 65 K CB 1.041 33.589 32.500 0.081 0.000 0.858 65 K HN 0.278 nan 8.250 nan 0.000 0.525 66 I N 1.366 121.980 120.570 0.073 0.000 2.362 66 I HA 0.212 4.386 4.170 0.006 0.000 0.289 66 I C -0.254 175.838 176.117 -0.040 0.000 0.994 66 I CA -0.581 60.740 61.300 0.035 0.000 1.158 66 I CB 1.651 39.747 38.000 0.160 0.000 1.315 66 I HN -0.071 nan 8.210 nan 0.000 0.451 67 E N 4.812 124.928 120.200 -0.139 0.000 2.199 67 E HA 0.423 4.776 4.350 0.006 0.000 0.265 67 E C -1.354 175.148 176.600 -0.163 0.000 0.882 67 E CA -0.397 55.932 56.400 -0.119 0.000 0.759 67 E CB 1.833 31.465 29.700 -0.114 0.000 1.148 67 E HN 0.507 nan 8.360 nan 0.000 0.412 68 S N 4.273 119.893 115.700 -0.132 0.000 2.478 68 S HA 0.514 4.987 4.470 0.006 0.000 0.312 68 S C -1.145 173.367 174.600 -0.147 0.000 1.094 68 S CA -0.738 57.312 58.200 -0.249 0.000 1.081 68 S CB 0.541 63.613 63.200 -0.213 0.000 1.007 68 S HN 0.548 nan 8.310 nan 0.000 0.475 69 N N 3.742 122.367 118.700 -0.126 0.000 2.260 69 N HA 0.378 5.122 4.740 0.006 0.000 0.293 69 N C -1.720 173.844 175.510 0.090 0.000 1.058 69 N CA -0.643 52.452 53.050 0.075 0.000 0.824 69 N CB 1.836 40.461 38.487 0.229 0.000 1.551 69 N HN 0.609 nan 8.380 nan 0.000 0.475 70 N N 1.943 120.699 118.700 0.094 0.000 2.417 70 N HA 0.366 5.110 4.740 0.006 0.000 0.274 70 N C -1.156 174.319 175.510 -0.058 0.000 0.987 70 N CA -0.194 52.809 53.050 -0.079 0.000 0.912 70 N CB 1.590 40.083 38.487 0.009 0.000 1.177 70 N HN 0.528 nan 8.380 nan 0.000 0.490 71 Y N -0.369 119.594 120.300 -0.561 0.000 2.670 71 Y HA 0.633 5.186 4.550 0.006 0.000 0.334 71 Y C -1.741 173.851 175.900 -0.514 0.000 1.185 71 Y CA -1.443 56.300 58.100 -0.596 0.000 1.053 71 Y CB 0.877 38.679 38.460 -1.096 0.000 1.298 71 Y HN 0.225 nan 8.280 nan 0.000 0.459 72 L N 2.677 123.795 121.223 -0.175 0.000 2.305 72 L HA 0.603 4.946 4.340 0.006 0.000 0.284 72 L C -1.484 175.349 176.870 -0.061 0.000 1.013 72 L CA -0.313 54.494 54.840 -0.054 0.000 0.819 72 L CB 1.137 43.277 42.059 0.135 0.000 1.227 72 L HN 0.695 nan 8.230 nan 0.000 0.417 73 D N 5.367 125.727 120.400 -0.066 0.000 2.280 73 D HA 0.449 5.093 4.640 0.006 0.000 0.236 73 D C -0.676 175.607 176.300 -0.028 0.000 1.082 73 D CA 0.339 54.319 54.000 -0.033 0.000 0.834 73 D CB 1.386 42.167 40.800 -0.032 0.000 1.100 73 D HN 0.370 nan 8.370 nan 0.000 0.486 74 I N 1.748 122.280 120.570 -0.063 0.000 2.354 74 I HA 0.169 4.343 4.170 0.006 0.000 0.286 74 I C 0.035 176.083 176.117 -0.114 0.000 1.007 74 I CA -0.237 61.000 61.300 -0.104 0.000 1.167 74 I CB 1.438 39.378 38.000 -0.099 0.000 1.320 74 I HN 0.034 nan 8.210 nan 0.000 0.458 75 S N 7.094 122.694 115.700 -0.167 0.000 2.429 75 S HA 0.572 5.046 4.470 0.006 0.000 0.302 75 S C -0.216 174.322 174.600 -0.104 0.000 1.115 75 S CA -0.606 57.534 58.200 -0.099 0.000 1.095 75 S CB 0.644 63.786 63.200 -0.097 0.000 0.987 75 S HN 0.357 nan 8.310 nan 0.000 0.474 76 L N 4.613 125.843 121.223 0.011 0.000 2.262 76 L HA 0.492 4.836 4.340 0.006 0.000 0.288 76 L C -0.743 176.104 176.870 -0.039 0.000 1.035 76 L CA -0.473 54.329 54.840 -0.062 0.000 0.820 76 L CB 0.458 42.517 42.059 -0.000 0.000 1.204 76 L HN 0.534 nan 8.230 nan 0.000 0.424 77 I N 3.424 123.914 120.570 -0.134 0.000 2.304 77 I HA 0.271 4.445 4.170 0.006 0.000 0.291 77 I C -0.008 176.028 176.117 -0.136 0.000 1.018 77 I CA -0.085 61.191 61.300 -0.040 0.000 1.260 77 I CB 0.533 38.509 38.000 -0.040 0.000 1.390 77 I HN 0.279 nan 8.210 nan 0.000 0.475 78 F N 7.192 127.160 119.950 0.030 0.000 2.378 78 F HA 0.312 4.842 4.527 0.006 0.000 0.319 78 F C -1.113 174.702 175.800 0.025 0.000 1.155 78 F CA -1.612 56.410 58.000 0.038 0.000 1.157 78 F CB 0.087 39.130 39.000 0.072 0.000 1.252 78 F HN 0.353 nan 8.300 nan 0.000 0.550 79 P HA -0.165 nan 4.420 nan 0.000 0.221 79 P C 0.617 177.982 177.300 0.108 0.000 1.145 79 P CA 1.351 64.518 63.100 0.112 0.000 0.795 79 P CB -0.024 31.735 31.700 0.098 0.000 0.775 80 D N -0.923 119.564 120.400 0.146 0.000 2.336 80 D HA -0.056 4.588 4.640 0.006 0.000 0.229 80 D C 0.531 176.882 176.300 0.085 0.000 1.061 80 D CA 0.137 54.198 54.000 0.102 0.000 0.875 80 D CB -0.530 40.329 40.800 0.097 0.000 0.904 80 D HN 0.070 nan 8.370 nan 0.000 0.525 81 K N -1.522 118.935 120.400 0.095 0.000 3.547 81 K HA -0.139 4.185 4.320 0.006 0.000 0.309 81 K C -0.199 176.429 176.600 0.047 0.000 1.324 81 K CA 0.719 57.042 56.287 0.060 0.000 0.988 81 K CB -1.324 31.193 32.500 0.028 0.000 1.261 81 K HN 0.227 nan 8.250 nan 0.000 0.444 82 N N 0.701 119.444 118.700 0.072 0.000 2.445 82 N HA 0.342 5.086 4.740 0.006 0.000 0.264 82 N C -0.327 175.219 175.510 0.061 0.000 1.227 82 N CA -0.098 52.933 53.050 -0.032 0.000 0.963 82 N CB 1.155 39.590 38.487 -0.086 0.000 1.188 82 N HN -0.085 nan 8.380 nan 0.000 0.491 83 V N 1.350 121.200 119.914 -0.107 0.000 2.656 83 V HA 0.249 4.373 4.120 0.006 0.000 0.307 83 V C -1.133 175.034 176.094 0.122 0.000 1.051 83 V CA -0.833 61.511 62.300 0.073 0.000 0.893 83 V CB 1.596 33.415 31.823 -0.008 0.000 0.999 83 V HN 0.552 nan 8.190 nan 0.000 0.426 84 Y N 4.833 125.281 120.300 0.246 0.000 2.369 84 Y HA 0.626 5.180 4.550 0.006 0.000 0.337 84 Y C 0.075 176.050 175.900 0.125 0.000 0.961 84 Y CA -0.433 57.826 58.100 0.265 0.000 1.186 84 Y CB 0.825 39.542 38.460 0.429 0.000 1.139 84 Y HN 0.611 nan 8.280 nan 0.000 0.494 85 R N 5.564 125.963 120.500 -0.167 0.000 2.437 85 R HA 0.671 5.014 4.340 0.006 0.000 0.310 85 R C -1.970 174.186 176.300 -0.240 0.000 0.955 85 R CA -0.668 55.345 56.100 -0.144 0.000 0.851 85 R CB 1.288 31.534 30.300 -0.090 0.000 1.161 85 R HN 0.571 nan 8.270 nan 0.000 0.446 86 V N 3.139 122.958 119.914 -0.159 0.000 2.459 86 V HA 0.349 4.473 4.120 0.006 0.000 0.295 86 V C -0.413 175.622 176.094 -0.098 0.000 1.029 86 V CA -0.524 61.690 62.300 -0.144 0.000 0.874 86 V CB 1.943 33.699 31.823 -0.112 0.000 0.985 86 V HN 0.781 nan 8.190 nan 0.000 0.438 87 S N 6.122 121.783 115.700 -0.064 0.000 2.456 87 S HA 0.660 5.134 4.470 0.006 0.000 0.316 87 S C -0.528 174.017 174.600 -0.092 0.000 1.089 87 S CA -0.500 57.649 58.200 -0.086 0.000 1.101 87 S CB 0.911 64.058 63.200 -0.088 0.000 0.995 87 S HN 0.507 nan 8.310 nan 0.000 0.468 88 L N 3.667 124.796 121.223 -0.157 0.000 2.287 88 L HA 0.478 4.821 4.340 0.006 0.000 0.287 88 L C -0.169 176.613 176.870 -0.148 0.000 1.022 88 L CA -0.396 54.410 54.840 -0.058 0.000 0.814 88 L CB 0.630 42.668 42.059 -0.036 0.000 1.217 88 L HN 0.667 nan 8.230 nan 0.000 0.420 89 F N -0.129 119.850 119.950 0.048 0.000 2.656 89 F HA 0.102 4.633 4.527 0.006 0.000 0.291 89 F C 1.506 177.348 175.800 0.071 0.000 1.122 89 F CA -0.101 57.932 58.000 0.055 0.000 1.427 89 F CB 0.209 39.195 39.000 -0.023 0.000 1.125 89 F HN 0.508 nan 8.300 nan 0.000 0.583 90 N N 1.467 120.302 118.700 0.224 0.000 2.470 90 N HA -0.027 4.717 4.740 0.006 0.000 0.268 90 N C 0.619 176.219 175.510 0.150 0.000 1.136 90 N CA 0.107 53.255 53.050 0.164 0.000 0.961 90 N CB 1.233 39.801 38.487 0.135 0.000 1.067 90 N HN 0.174 nan 8.380 nan 0.000 0.468 91 Q N 2.068 121.952 119.800 0.140 0.000 2.167 91 Q HA -0.079 4.264 4.340 0.006 0.000 0.202 91 Q C 1.122 177.190 176.000 0.113 0.000 0.970 91 Q CA 1.348 57.231 55.803 0.133 0.000 0.855 91 Q CB 0.185 28.993 28.738 0.117 0.000 0.911 91 Q HN 0.623 nan 8.270 nan 0.000 0.438 92 E N 0.298 120.563 120.200 0.107 0.000 2.122 92 E HA -0.081 4.273 4.350 0.006 0.000 0.190 92 E C 1.868 178.540 176.600 0.120 0.000 0.977 92 E CA 0.641 57.099 56.400 0.097 0.000 0.820 92 E CB 0.011 29.761 29.700 0.083 0.000 0.770 92 E HN 0.508 nan 8.360 nan 0.000 0.462 93 Q N 0.270 120.153 119.800 0.138 0.000 2.224 93 Q HA -0.006 4.338 4.340 0.006 0.000 0.203 93 Q C 2.215 178.344 176.000 0.214 0.000 0.970 93 Q CA 0.646 56.553 55.803 0.173 0.000 0.865 93 Q CB 0.010 28.845 28.738 0.163 0.000 0.922 93 Q HN 0.265 nan 8.270 nan 0.000 0.445 94 I N -0.126 120.556 120.570 0.186 0.000 2.252 94 I HA -0.172 4.002 4.170 0.006 0.000 0.245 94 I C 2.274 178.513 176.117 0.204 0.000 1.102 94 I CA 1.120 62.547 61.300 0.212 0.000 1.385 94 I CB -0.459 37.658 38.000 0.196 0.000 1.064 94 I HN 0.260 nan 8.210 nan 0.000 0.414 95 G N 0.198 109.077 108.800 0.132 0.000 2.402 95 G HA2 -0.207 3.757 3.960 0.006 0.000 0.216 95 G HA3 -0.207 3.757 3.960 0.006 0.000 0.216 95 G C 1.530 176.487 174.900 0.095 0.000 1.162 95 G CA 0.506 45.655 45.100 0.081 0.000 0.777 95 G HN 0.386 nan 8.290 nan 0.000 0.539 96 E N -0.565 119.715 120.200 0.134 0.000 2.106 96 E HA -0.067 4.286 4.350 0.006 0.000 0.192 96 E C 2.030 178.739 176.600 0.183 0.000 0.984 96 E CA 0.601 57.080 56.400 0.132 0.000 0.806 96 E CB -0.190 29.601 29.700 0.151 0.000 0.750 96 E HN 0.459 nan 8.360 nan 0.000 0.458 97 F N 1.353 121.385 119.950 0.137 0.000 2.113 97 F HA -0.133 4.397 4.527 0.006 0.000 0.297 97 F C 1.918 177.827 175.800 0.182 0.000 1.103 97 F CA 1.227 59.346 58.000 0.199 0.000 1.248 97 F CB -0.092 38.998 39.000 0.149 0.000 0.999 97 F HN -0.101 nan 8.300 nan 0.000 0.475 98 I N -0.367 120.210 120.570 0.012 0.000 2.226 98 I HA -0.302 3.871 4.170 0.006 0.000 0.245 98 I C 2.180 178.223 176.117 -0.122 0.000 1.100 98 I CA 1.721 62.952 61.300 -0.115 0.000 1.374 98 I CB -0.829 37.161 38.000 -0.017 0.000 1.057 98 I HN 0.164 nan 8.210 nan 0.000 0.413 99 T N 0.495 115.008 114.554 -0.069 0.000 2.732 99 T HA -0.136 4.218 4.350 0.006 0.000 0.261 99 T C 1.902 176.511 174.700 -0.152 0.000 1.040 99 T CA 1.145 63.194 62.100 -0.085 0.000 1.145 99 T CB -0.140 68.697 68.868 -0.052 0.000 0.866 99 T HN 0.273 nan 8.240 nan 0.000 0.427 100 K N 0.166 120.457 120.400 -0.182 0.000 2.148 100 K HA 0.034 4.358 4.320 0.006 0.000 0.204 100 K C 1.169 177.382 176.600 -0.644 0.000 1.050 100 K CA 1.080 57.137 56.287 -0.382 0.000 0.942 100 K CB -0.108 32.144 32.500 -0.415 0.000 0.724 100 K HN 0.333 nan 8.250 nan 0.000 0.446 101 F N -0.153 119.548 119.950 -0.415 0.000 2.653 101 F HA 0.164 4.695 4.527 0.006 0.000 0.304 101 F C 1.750 177.363 175.800 -0.312 0.000 1.092 101 F CA -0.162 57.582 58.000 -0.427 0.000 1.279 101 F CB 0.514 39.093 39.000 -0.702 0.000 1.044 101 F HN -0.170 nan 8.300 nan 0.000 0.564 102 S N 0.103 115.724 115.700 -0.133 0.000 2.419 102 S HA -0.127 4.347 4.470 0.006 0.000 0.235 102 S C 1.903 176.492 174.600 -0.019 0.000 1.019 102 S CA 1.237 59.412 58.200 -0.042 0.000 0.982 102 S CB -0.082 63.095 63.200 -0.038 0.000 0.789 102 S HN 0.262 nan 8.310 nan 0.000 0.490 103 K N 0.475 120.825 120.400 -0.084 0.000 2.358 103 K HA 0.385 4.708 4.320 0.006 0.000 0.200 103 K C 0.451 177.027 176.600 -0.040 0.000 1.030 103 K CA 0.016 56.256 56.287 -0.079 0.000 1.097 103 K CB 0.262 32.686 32.500 -0.126 0.000 0.862 103 K HN 0.255 nan 8.250 nan 0.000 0.534 104 A N 2.105 124.914 122.820 -0.020 0.000 2.366 104 A HA 0.316 4.639 4.320 0.006 0.000 0.249 104 A C 0.628 178.269 177.584 0.095 0.000 1.084 104 A CA -0.227 51.834 52.037 0.041 0.000 0.794 104 A CB 0.304 19.381 19.000 0.129 0.000 1.034 104 A HN 0.278 nan 8.150 nan 0.000 0.491 105 S N 0.379 116.137 115.700 0.097 0.000 2.632 105 S HA 0.293 4.767 4.470 0.006 0.000 0.267 105 S C 1.273 175.952 174.600 0.130 0.000 1.276 105 S CA 0.051 58.309 58.200 0.096 0.000 0.998 105 S CB 1.025 64.267 63.200 0.071 0.000 0.953 105 S HN 1.544 nan 8.310 nan 0.000 0.547 106 S N 0.711 116.477 115.700 0.110 0.000 2.399 106 S HA -0.217 4.257 4.470 0.006 0.000 0.231 106 S C 1.638 176.292 174.600 0.089 0.000 1.022 106 S CA 1.199 59.464 58.200 0.108 0.000 0.983 106 S CB -1.000 62.240 63.200 0.066 0.000 0.803 106 S HN 0.832 nan 8.310 nan 0.000 0.480 107 N N 1.596 120.342 118.700 0.076 0.000 2.142 107 N HA -0.150 4.593 4.740 0.006 0.000 0.186 107 N C 0.930 176.506 175.510 0.110 0.000 1.023 107 N CA 1.616 54.707 53.050 0.069 0.000 0.852 107 N CB -0.273 38.247 38.487 0.054 0.000 0.998 107 N HN 0.362 nan 8.380 nan 0.000 0.424 108 D N 0.899 121.385 120.400 0.144 0.000 2.117 108 D HA -0.065 4.578 4.640 0.006 0.000 0.198 108 D C 2.088 178.570 176.300 0.303 0.000 0.982 108 D CA 0.633 54.761 54.000 0.212 0.000 0.828 108 D CB -0.139 40.783 40.800 0.204 0.000 0.967 108 D HN 0.397 nan 8.370 nan 0.000 0.464 109 I N 1.180 121.911 120.570 0.268 0.000 2.202 109 I HA -0.247 3.927 4.170 0.006 0.000 0.242 109 I C 2.554 178.782 176.117 0.185 0.000 1.091 109 I CA 1.137 62.560 61.300 0.206 0.000 1.368 109 I CB -0.286 37.864 38.000 0.250 0.000 1.058 109 I HN -0.019 nan 8.210 nan 0.000 0.410 110 S N 0.919 116.702 115.700 0.138 0.000 2.382 110 S HA -0.192 4.282 4.470 0.006 0.000 0.228 110 S C 2.163 176.818 174.600 0.091 0.000 1.027 110 S CA 0.879 59.126 58.200 0.079 0.000 0.991 110 S CB -0.492 62.707 63.200 -0.001 0.000 0.823 110 S HN 0.362 nan 8.310 nan 0.000 0.469 111 R N -0.708 119.869 120.500 0.129 0.000 2.092 111 R HA -0.023 4.321 4.340 0.006 0.000 0.231 111 R C 2.291 178.693 176.300 0.170 0.000 1.119 111 R CA 1.550 57.729 56.100 0.131 0.000 0.970 111 R CB -0.435 29.954 30.300 0.147 0.000 0.864 111 R HN 0.643 nan 8.270 nan 0.000 0.440 112 Y N 0.927 121.285 120.300 0.096 0.000 2.243 112 Y HA -0.127 4.427 4.550 0.006 0.000 0.293 112 Y C 1.977 177.906 175.900 0.048 0.000 1.124 112 Y CA 1.032 59.189 58.100 0.096 0.000 1.159 112 Y CB -0.001 38.509 38.460 0.083 0.000 1.008 112 Y HN -0.108 nan 8.280 nan 0.000 0.527 113 I N 0.423 121.036 120.570 0.070 0.000 2.163 113 I HA -0.234 3.940 4.170 0.006 0.000 0.243 113 I C 2.510 178.651 176.117 0.041 0.000 1.085 113 I CA 1.909 63.215 61.300 0.009 0.000 1.347 113 I CB -1.649 36.410 38.000 0.098 0.000 1.044 113 I HN 0.343 nan 8.210 nan 0.000 0.408 114 V N -0.877 119.050 119.914 0.022 0.000 3.141 114 V HA -0.051 4.072 4.120 0.006 0.000 0.265 114 V C 2.336 178.412 176.094 -0.029 0.000 1.126 114 V CA 1.387 63.663 62.300 -0.041 0.000 1.141 114 V CB -1.029 30.692 31.823 -0.171 0.000 0.743 114 V HN 0.482 nan 8.190 nan 0.000 0.492 115 S N 0.213 115.873 115.700 -0.067 0.000 2.496 115 S HA 0.221 4.695 4.470 0.006 0.000 0.224 115 S C 0.785 175.317 174.600 -0.112 0.000 0.996 115 S CA -0.087 58.067 58.200 -0.077 0.000 0.927 115 S CB -0.783 62.377 63.200 -0.067 0.000 0.774 115 S HN 0.588 nan 8.310 nan 0.000 0.524 116 L N 2.679 123.801 121.223 -0.168 0.000 2.453 116 L HA 0.299 4.643 4.340 0.006 0.000 0.272 116 L C -0.080 176.768 176.870 -0.038 0.000 1.182 116 L CA -0.105 54.646 54.840 -0.149 0.000 0.858 116 L CB 0.265 42.210 42.059 -0.191 0.000 1.120 116 L HN 0.231 nan 8.230 nan 0.000 0.474 117 D N 3.967 124.349 120.400 -0.030 0.000 2.163 117 D HA 0.327 4.970 4.640 0.006 0.000 0.248 117 D C -2.173 174.125 176.300 -0.004 0.000 1.035 117 D CA -1.091 52.907 54.000 -0.004 0.000 0.872 117 D CB 1.670 42.469 40.800 -0.003 0.000 1.183 117 D HN 0.286 nan 8.370 nan 0.000 0.445 118 P HA 0.060 nan 4.420 nan 0.000 0.271 118 P C -0.567 176.726 177.300 -0.012 0.000 1.216 118 P CA -0.137 62.957 63.100 -0.010 0.000 0.776 118 P CB 1.050 32.741 31.700 -0.015 0.000 0.881 119 S N 0.650 116.341 115.700 -0.015 0.000 2.800 119 S HA 0.280 4.754 4.470 0.006 0.000 0.293 119 S C 0.482 175.057 174.600 -0.042 0.000 1.209 119 S CA -0.651 57.537 58.200 -0.020 0.000 0.884 119 S CB 0.593 63.791 63.200 -0.003 0.000 1.244 119 S HN 0.296 nan 8.310 nan 0.000 0.540 120 D N 0.661 121.029 120.400 -0.053 0.000 2.269 120 D HA 0.017 4.661 4.640 0.006 0.000 0.208 120 D C 0.311 176.537 176.300 -0.123 0.000 0.963 120 D CA 1.044 54.983 54.000 -0.102 0.000 0.864 120 D CB -0.181 40.568 40.800 -0.086 0.000 0.936 120 D HN 0.492 nan 8.370 nan 0.000 0.505 121 D N -0.163 120.225 120.400 -0.020 0.000 2.389 121 D HA 0.161 4.804 4.640 0.006 0.000 0.206 121 D C 0.498 176.921 176.300 0.204 0.000 1.055 121 D CA 0.084 54.136 54.000 0.087 0.000 0.856 121 D CB 1.442 42.302 40.800 0.101 0.000 0.957 121 D HN 0.226 nan 8.370 nan 0.000 0.509 122 I N 1.645 122.279 120.570 0.107 0.000 2.466 122 I HA 0.191 4.365 4.170 0.006 0.000 0.279 122 I C -0.270 175.883 176.117 0.059 0.000 1.033 122 I CA -0.441 60.920 61.300 0.100 0.000 1.123 122 I CB 1.718 39.739 38.000 0.035 0.000 1.237 122 I HN -0.388 nan 8.210 nan 0.000 0.460 123 E N 6.812 127.081 120.200 0.114 0.000 2.175 123 E HA 0.598 4.952 4.350 0.006 0.000 0.278 123 E C -0.823 175.760 176.600 -0.029 0.000 0.969 123 E CA -0.584 55.840 56.400 0.040 0.000 0.796 123 E CB 2.496 32.251 29.700 0.091 0.000 1.104 123 E HN 0.462 nan 8.360 nan 0.000 0.395 124 I N 2.799 123.320 120.570 -0.083 0.000 2.465 124 I HA 0.431 4.605 4.170 0.006 0.000 0.291 124 I C -0.699 175.316 176.117 -0.170 0.000 1.014 124 I CA -0.993 60.193 61.300 -0.191 0.000 1.093 124 I CB 1.847 39.722 38.000 -0.208 0.000 1.267 124 I HN 0.186 nan 8.210 nan 0.000 0.431 125 V N 5.674 125.454 119.914 -0.224 0.000 2.808 125 V HA 0.296 4.419 4.120 0.006 0.000 0.308 125 V C -1.491 174.549 176.094 -0.090 0.000 1.099 125 V CA -0.755 61.477 62.300 -0.113 0.000 0.920 125 V CB 2.542 34.321 31.823 -0.075 0.000 1.014 125 V HN 0.530 nan 8.190 nan 0.000 0.425 126 Y N 4.376 124.621 120.300 -0.091 0.000 2.369 126 Y HA 0.526 5.080 4.550 0.006 0.000 0.337 126 Y C 0.177 176.074 175.900 -0.006 0.000 0.961 126 Y CA -0.771 57.319 58.100 -0.016 0.000 1.186 126 Y CB 1.093 39.573 38.460 0.033 0.000 1.139 126 Y HN 0.536 nan 8.280 nan 0.000 0.494 127 K N 5.704 125.817 120.400 -0.479 0.000 2.264 127 K HA 0.145 4.468 4.320 0.006 0.000 0.277 127 K C -0.544 175.735 176.600 -0.534 0.000 1.067 127 K CA -0.373 55.695 56.287 -0.364 0.000 0.900 127 K CB 0.619 32.995 32.500 -0.207 0.000 1.124 127 K HN 0.698 nan 8.250 nan 0.000 0.469 128 N N 3.536 122.031 118.700 -0.342 0.000 2.555 128 N HA 0.037 4.781 4.740 0.006 0.000 0.244 128 N C 0.380 175.821 175.510 -0.116 0.000 1.114 128 N CA -0.312 52.608 53.050 -0.215 0.000 0.963 128 N CB 0.456 38.929 38.487 -0.023 0.000 1.276 128 N HN 0.398 nan 8.380 nan 0.000 0.510 129 R N 2.050 122.480 120.500 -0.117 0.000 2.307 129 R HA -0.016 4.328 4.340 0.006 0.000 0.199 129 R C 1.831 178.110 176.300 -0.035 0.000 1.000 129 R CA 0.584 56.643 56.100 -0.067 0.000 1.023 129 R CB 0.185 30.448 30.300 -0.061 0.000 0.908 129 R HN 0.533 nan 8.270 nan 0.000 0.473 130 G N 0.403 109.190 108.800 -0.022 0.000 2.511 130 G HA2 -0.195 3.769 3.960 0.006 0.000 0.217 130 G HA3 -0.195 3.769 3.960 0.006 0.000 0.217 130 G C 1.336 176.235 174.900 -0.000 0.000 1.133 130 G CA 0.611 45.710 45.100 -0.003 0.000 0.792 130 G HN 0.382 nan 8.290 nan 0.000 0.539 131 S N 0.072 115.771 115.700 -0.002 0.000 2.593 131 S HA 0.321 4.795 4.470 0.006 0.000 0.217 131 S C 1.401 175.999 174.600 -0.003 0.000 0.966 131 S CA 0.213 58.416 58.200 0.005 0.000 0.914 131 S CB 0.122 63.331 63.200 0.015 0.000 0.776 131 S HN 0.384 nan 8.310 nan 0.000 0.523 132 G N 1.510 110.300 108.800 -0.017 0.000 2.340 132 G HA2 0.380 4.344 3.960 0.006 0.000 0.245 132 G HA3 0.380 4.344 3.960 0.006 0.000 0.245 132 G C -0.545 174.337 174.900 -0.030 0.000 1.294 132 G CA -0.377 44.705 45.100 -0.030 0.000 0.896 132 G HN 0.365 nan 8.290 nan 0.000 0.522 133 K N 1.901 122.275 120.400 -0.043 0.000 2.413 133 K HA 0.585 4.909 4.320 0.006 0.000 0.257 133 K C -1.427 175.123 176.600 -0.083 0.000 0.946 133 K CA -0.768 55.491 56.287 -0.046 0.000 0.823 133 K CB 1.357 33.840 32.500 -0.029 0.000 1.109 133 K HN 0.303 nan 8.250 nan 0.000 0.427 134 L N 5.935 127.115 121.223 -0.072 0.000 2.381 134 L HA 0.637 4.981 4.340 0.006 0.000 0.274 134 L C -1.484 175.343 176.870 -0.072 0.000 0.988 134 L CA -0.432 54.357 54.840 -0.085 0.000 0.824 134 L CB 1.307 43.329 42.059 -0.063 0.000 1.263 134 L HN 0.725 nan 8.230 nan 0.000 0.410 135 I N 4.198 124.715 120.570 -0.090 0.000 2.478 135 I HA 0.494 4.668 4.170 0.006 0.000 0.287 135 I C 0.237 176.329 176.117 -0.041 0.000 1.042 135 I CA -0.617 60.645 61.300 -0.063 0.000 1.067 135 I CB 2.013 39.961 38.000 -0.086 0.000 1.233 135 I HN 0.702 nan 8.210 nan 0.000 0.431 136 G N 7.013 115.809 108.800 -0.006 0.000 2.332 136 G HA2 0.597 4.560 3.960 0.006 0.000 0.310 136 G HA3 0.597 4.560 3.960 0.006 0.000 0.310 136 G C -0.389 174.551 174.900 0.067 0.000 1.123 136 G CA -0.347 44.767 45.100 0.023 0.000 0.873 136 G HN 0.413 nan 8.290 nan 0.000 0.460 137 I N 3.189 123.827 120.570 0.113 0.000 2.377 137 I HA 0.150 4.324 4.170 0.006 0.000 0.282 137 I C 0.302 176.517 176.117 0.164 0.000 1.091 137 I CA -0.836 60.578 61.300 0.190 0.000 1.207 137 I CB 0.820 39.006 38.000 0.309 0.000 1.429 137 I HN 0.466 nan 8.210 nan 0.000 0.491 138 D N 3.993 124.457 120.400 0.106 0.000 2.149 138 D HA -0.222 4.422 4.640 0.006 0.000 0.194 138 D C 1.532 177.848 176.300 0.027 0.000 1.001 138 D CA 1.590 55.626 54.000 0.060 0.000 0.849 138 D CB 0.073 40.895 40.800 0.036 0.000 0.939 138 D HN 0.549 nan 8.370 nan 0.000 0.449 139 N N -0.569 118.142 118.700 0.018 0.000 2.512 139 N HA -0.155 4.588 4.740 0.006 0.000 0.183 139 N C 0.957 176.266 175.510 -0.335 0.000 1.073 139 N CA 0.508 53.467 53.050 -0.152 0.000 0.911 139 N CB -0.594 37.786 38.487 -0.178 0.000 0.964 139 N HN 0.380 nan 8.380 nan 0.000 0.447 140 W N -0.240 121.006 121.300 -0.091 0.000 2.702 140 W HA 0.622 5.285 4.660 0.006 0.000 0.369 140 W C 0.503 177.007 176.519 -0.025 0.000 0.987 140 W CA -0.137 57.098 57.345 -0.184 0.000 1.702 140 W CB 0.282 29.569 29.460 -0.288 0.000 1.138 140 W HN 0.090 nan 8.180 nan 0.000 0.552 141 A N 1.506 124.436 122.820 0.182 0.000 2.704 141 A HA -0.234 4.090 4.320 0.006 0.000 0.299 141 A C 0.008 177.698 177.584 0.176 0.000 1.507 141 A CA 1.557 53.693 52.037 0.164 0.000 0.776 141 A CB -2.596 16.500 19.000 0.160 0.000 1.027 141 A HN 0.585 nan 8.150 nan 0.000 0.475 142 I N -3.427 117.226 120.570 0.139 0.000 2.785 142 I HA 0.920 5.094 4.170 0.006 0.000 0.302 142 I C 0.010 176.124 176.117 -0.005 0.000 1.069 142 I CA -0.312 60.984 61.300 -0.007 0.000 1.045 142 I CB 2.664 40.573 38.000 -0.153 0.000 1.236 142 I HN 0.471 nan 8.210 nan 0.000 0.429 143 T N 2.234 116.746 114.554 -0.070 0.000 2.848 143 T HA 0.649 5.003 4.350 0.006 0.000 0.285 143 T C -0.499 174.118 174.700 -0.138 0.000 0.995 143 T CA -0.635 61.424 62.100 -0.069 0.000 0.970 143 T CB 1.607 70.442 68.868 -0.055 0.000 0.976 143 T HN 0.443 nan 8.240 nan 0.000 0.441 144 I N 3.873 124.345 120.570 -0.164 0.000 2.312 144 I HA 0.424 4.598 4.170 0.006 0.000 0.290 144 I C 0.267 176.166 176.117 -0.364 0.000 1.008 144 I CA -0.720 60.394 61.300 -0.310 0.000 1.226 144 I CB 0.768 38.594 38.000 -0.290 0.000 1.371 144 I HN 0.857 nan 8.210 nan 0.000 0.468 145 K N 3.193 123.307 120.400 -0.477 0.000 2.422 145 K HA 0.691 5.015 4.320 0.006 0.000 0.251 145 K C -0.953 175.372 176.600 -0.460 0.000 0.933 145 K CA -0.727 55.336 56.287 -0.373 0.000 0.798 145 K CB 2.546 34.916 32.500 -0.217 0.000 1.238 145 K HN 0.336 nan 8.250 nan 0.000 0.428 146 S N 1.420 116.953 115.700 -0.277 0.000 2.659 146 S HA 0.410 4.883 4.470 0.006 0.000 0.312 146 S C -1.381 173.186 174.600 -0.056 0.000 1.114 146 S CA -0.343 57.770 58.200 -0.145 0.000 1.063 146 S CB 1.447 64.641 63.200 -0.010 0.000 0.996 146 S HN 0.685 nan 8.310 nan 0.000 0.478 147 T N 2.782 117.320 114.554 -0.027 0.000 2.896 147 T HA 0.454 4.808 4.350 0.006 0.000 0.297 147 T C -1.446 173.265 174.700 0.020 0.000 1.108 147 T CA -0.597 61.494 62.100 -0.015 0.000 1.004 147 T CB 1.717 70.558 68.868 -0.045 0.000 1.159 147 T HN 0.678 nan 8.240 nan 0.000 0.499 148 E N 1.989 122.196 120.200 0.011 0.000 2.200 148 E HA 0.300 4.654 4.350 0.006 0.000 0.283 148 E C -0.857 175.744 176.600 0.003 0.000 1.015 148 E CA -0.251 56.166 56.400 0.028 0.000 0.819 148 E CB 0.644 30.366 29.700 0.036 0.000 1.081 148 E HN 0.536 nan 8.360 nan 0.000 0.397 149 E N 5.021 125.233 120.200 0.021 0.000 2.235 149 E HA 0.265 4.618 4.350 0.006 0.000 0.252 149 E C -0.771 175.849 176.600 0.034 0.000 0.886 149 E CA -0.412 55.992 56.400 0.007 0.000 0.767 149 E CB 1.321 31.021 29.700 -0.000 0.000 1.205 149 E HN 0.517 nan 8.360 nan 0.000 0.421 150 I N 5.512 126.123 120.570 0.067 0.000 2.301 150 I HA 0.206 4.380 4.170 0.006 0.000 0.292 150 I C -2.042 174.107 176.117 0.053 0.000 1.046 150 I CA -2.034 59.313 61.300 0.077 0.000 1.282 150 I CB 0.581 38.657 38.000 0.127 0.000 1.409 150 I HN 0.146 nan 8.210 nan 0.000 0.484 151 P HA 0.182 nan 4.420 nan 0.000 0.282 151 P C -0.846 176.452 177.300 -0.003 0.000 1.262 151 P CA -0.169 62.928 63.100 -0.005 0.000 0.773 151 P CB 0.866 32.557 31.700 -0.015 0.000 0.879 152 L N 4.847 126.062 121.223 -0.013 0.000 2.270 152 L HA 0.330 4.673 4.340 0.006 0.000 0.286 152 L C 0.922 177.783 176.870 -0.015 0.000 1.059 152 L CA -0.884 53.954 54.840 -0.003 0.000 0.839 152 L CB 0.875 42.946 42.059 0.019 0.000 1.221 152 L HN 0.208 nan 8.230 nan 0.000 0.431 153 V N 0.255 120.160 119.914 -0.015 0.000 3.193 153 V HA 0.949 5.072 4.120 0.006 0.000 0.320 153 V C 0.362 176.447 176.094 -0.015 0.000 1.112 153 V CA -0.689 61.599 62.300 -0.021 0.000 1.026 153 V CB 1.617 33.423 31.823 -0.028 0.000 1.128 153 V HN 0.657 nan 8.190 nan 0.000 0.452 159 I N 2.497 123.063 120.570 -0.007 0.000 2.517 159 I HA 0.016 4.189 4.170 0.006 0.000 0.285 159 I C -0.041 176.067 176.117 -0.015 0.000 1.106 159 I CA 0.544 61.843 61.300 -0.002 0.000 1.402 159 I CB 1.215 39.227 38.000 0.020 0.000 1.399 159 I HN -0.051 nan 8.210 nan 0.000 0.535 160 S N 6.642 122.321 115.700 -0.034 0.000 2.434 160 S HA 0.358 4.832 4.470 0.006 0.000 0.318 160 S C 0.002 174.549 174.600 -0.088 0.000 1.062 160 S CA -0.920 57.243 58.200 -0.062 0.000 1.116 160 S CB 0.164 63.317 63.200 -0.077 0.000 0.977 160 S HN 0.421 nan 8.310 nan 0.000 0.480 161 K N 3.438 123.785 120.400 -0.087 0.000 2.118 161 K HA 0.397 4.721 4.320 0.006 0.000 0.264 161 K C -2.073 174.388 176.600 -0.232 0.000 1.000 161 K CA -1.608 54.592 56.287 -0.145 0.000 0.929 161 K CB 0.246 32.660 32.500 -0.144 0.000 1.021 161 K HN 0.340 nan 8.250 nan 0.000 0.463 162 P HA 0.090 nan 4.420 nan 0.000 0.275 162 P C -1.163 176.020 177.300 -0.195 0.000 1.228 162 P CA -0.433 62.440 63.100 -0.379 0.000 0.786 162 P CB 0.792 32.060 31.700 -0.720 0.000 0.927 163 K N 2.166 122.505 120.400 -0.101 0.000 2.322 163 K HA 0.218 4.542 4.320 0.006 0.000 0.283 163 K C 0.003 176.704 176.600 0.168 0.000 1.042 163 K CA -0.417 55.878 56.287 0.014 0.000 0.958 163 K CB 0.111 32.611 32.500 0.001 0.000 0.984 163 K HN 0.289 nan 8.250 nan 0.000 0.473 164 I N 5.351 125.994 120.570 0.123 0.000 2.337 164 I HA 0.009 4.182 4.170 0.006 0.000 0.291 164 I C 1.363 177.528 176.117 0.079 0.000 1.046 164 I CA 0.171 61.540 61.300 0.116 0.000 1.324 164 I CB 0.571 38.602 38.000 0.052 0.000 1.409 164 I HN 0.915 nan 8.210 nan 0.000 0.494 165 T N 0.840 115.440 114.554 0.078 0.000 3.015 165 T HA 0.253 4.607 4.350 0.006 0.000 0.250 165 T C 1.222 175.938 174.700 0.026 0.000 1.057 165 T CA 0.539 62.671 62.100 0.053 0.000 1.066 165 T CB 0.696 69.605 68.868 0.068 0.000 0.959 165 T HN 0.846 nan 8.240 nan 0.000 0.488 166 G N 1.309 110.111 108.800 0.004 0.000 2.184 166 G HA2 -0.239 3.725 3.960 0.006 0.000 0.206 166 G HA3 -0.239 3.725 3.960 0.006 0.000 0.206 166 G C 0.828 175.715 174.900 -0.020 0.000 0.995 166 G CA 0.427 45.524 45.100 -0.005 0.000 0.651 166 G HN 1.164 nan 8.290 nan 0.000 0.511 167 S N -0.221 115.461 115.700 -0.031 0.000 2.575 167 S HA 0.512 4.986 4.470 0.006 0.000 0.237 167 S C 0.243 174.790 174.600 -0.088 0.000 0.975 167 S CA 0.071 58.250 58.200 -0.035 0.000 0.960 167 S CB 0.777 63.975 63.200 -0.003 0.000 0.822 167 S HN 0.385 nan 8.310 nan 0.000 0.472 168 E N 2.252 122.351 120.200 -0.168 0.000 2.354 168 E HA 0.388 4.742 4.350 0.006 0.000 0.269 168 E C 0.022 176.513 176.600 -0.182 0.000 1.036 168 E CA -0.035 56.188 56.400 -0.296 0.000 0.876 168 E CB 0.592 29.996 29.700 -0.494 0.000 1.009 168 E HN 0.345 nan 8.360 nan 0.000 0.416 169 R N 2.305 122.701 120.500 -0.173 0.000 2.474 169 R HA 0.570 4.913 4.340 0.006 0.000 0.295 169 R C -0.260 175.952 176.300 -0.148 0.000 0.980 169 R CA -0.642 55.389 56.100 -0.114 0.000 0.934 169 R CB 1.151 31.402 30.300 -0.081 0.000 1.101 169 R HN 0.466 nan 8.270 nan 0.000 0.469 170 I N 2.492 122.977 120.570 -0.141 0.000 2.474 170 I HA 0.377 4.551 4.170 0.006 0.000 0.294 170 I C -0.657 175.252 176.117 -0.347 0.000 1.005 170 I CA -1.020 60.121 61.300 -0.266 0.000 1.113 170 I CB 1.979 39.804 38.000 -0.291 0.000 1.289 170 I HN 0.334 nan 8.210 nan 0.000 0.436 171 M N 6.873 126.212 119.600 -0.434 0.000 2.259 171 M HA 0.480 4.964 4.480 0.006 0.000 0.304 171 M C -1.825 174.203 176.300 -0.453 0.000 1.019 171 M CA -0.482 54.621 55.300 -0.327 0.000 0.922 171 M CB 1.200 33.706 32.600 -0.156 0.000 1.600 171 M HN 0.295 nan 8.290 nan 0.000 0.433 172 Y N 3.633 123.935 120.300 0.005 0.000 2.360 172 Y HA 0.724 5.278 4.550 0.006 0.000 0.337 172 Y C -0.152 175.739 175.900 -0.016 0.000 1.039 172 Y CA -0.540 57.570 58.100 0.017 0.000 1.109 172 Y CB 1.535 40.031 38.460 0.060 0.000 1.201 172 Y HN 0.495 nan 8.280 nan 0.000 0.458 173 R N 2.596 123.154 120.500 0.095 0.000 2.500 173 R HA 0.217 4.560 4.340 0.006 0.000 0.299 173 R C -1.920 174.345 176.300 -0.058 0.000 1.038 173 R CA -0.919 55.177 56.100 -0.008 0.000 0.903 173 R CB 1.533 31.783 30.300 -0.083 0.000 1.177 173 R HN 0.671 nan 8.270 nan 0.000 0.455 174 Y N 3.591 123.808 120.300 -0.138 0.000 2.383 174 Y HA 0.288 4.841 4.550 0.005 0.000 0.344 174 Y C -0.611 175.122 175.900 -0.278 0.000 0.986 174 Y CA -0.216 57.768 58.100 -0.194 0.000 1.175 174 Y CB 0.768 39.157 38.460 -0.118 0.000 1.152 174 Y HN 0.273 nan 8.280 nan 0.000 0.511 175 K N 4.141 123.932 120.400 -1.016 0.000 2.270 175 K HA 0.470 4.794 4.320 0.006 0.000 0.255 175 K C -1.000 175.100 176.600 -0.832 0.000 0.936 175 K CA -0.908 54.855 56.287 -0.874 0.000 0.809 175 K CB 1.830 33.697 32.500 -1.056 0.000 1.131 175 K HN 0.492 nan 8.250 nan 0.000 0.427 176 T N 2.729 117.037 114.554 -0.409 0.000 2.977 176 T HA 0.244 4.598 4.350 0.006 0.000 0.346 176 T C -0.576 174.075 174.700 -0.082 0.000 1.140 176 T CA -0.545 61.429 62.100 -0.209 0.000 1.040 176 T CB 0.344 69.205 68.868 -0.012 0.000 1.046 176 T HN 0.412 nan 8.240 nan 0.000 0.494 177 R N 2.657 123.086 120.500 -0.119 0.000 2.460 177 R HA 0.552 4.895 4.340 0.006 0.000 0.303 177 R C -1.517 174.659 176.300 -0.207 0.000 0.968 177 R CA -0.627 55.465 56.100 -0.014 0.000 0.889 177 R CB 0.930 31.303 30.300 0.121 0.000 1.123 177 R HN 0.476 nan 8.270 nan 0.000 0.455 178 Y N 1.234 121.529 120.300 -0.009 0.000 2.341 178 Y HA 0.326 4.880 4.550 0.006 0.000 0.338 178 Y C -0.134 175.476 175.900 -0.484 0.000 0.965 178 Y CA -0.335 57.610 58.100 -0.258 0.000 1.108 178 Y CB 2.501 40.868 38.460 -0.154 0.000 1.180 178 Y HN 0.469 nan 8.280 nan 0.000 0.458 179 S N 4.494 119.875 115.700 -0.532 0.000 2.552 179 S HA 0.700 5.174 4.470 0.006 0.000 0.314 179 S C -1.510 172.689 174.600 -0.667 0.000 1.099 179 S CA -0.511 57.418 58.200 -0.452 0.000 1.070 179 S CB 0.035 63.114 63.200 -0.200 0.000 0.998 179 S HN 0.415 nan 8.310 nan 0.000 0.474 180 F N 2.395 122.307 119.950 -0.065 0.000 2.427 180 F HA 0.334 4.865 4.527 0.006 0.000 0.348 180 F C 0.734 176.473 175.800 -0.101 0.000 1.125 180 F CA -0.792 57.150 58.000 -0.096 0.000 0.989 180 F CB 1.765 40.636 39.000 -0.215 0.000 1.165 180 F HN 0.277 nan 8.300 nan 0.000 0.442 181 T N 4.910 119.525 114.554 0.101 0.000 2.863 181 T HA 0.208 4.562 4.350 0.006 0.000 0.299 181 T C 1.752 176.498 174.700 0.078 0.000 0.973 181 T CA -0.261 61.874 62.100 0.059 0.000 0.994 181 T CB -0.109 68.781 68.868 0.037 0.000 0.961 181 T HN 0.623 nan 8.240 nan 0.000 0.552 182 I N 0.713 121.321 120.570 0.062 0.000 2.928 182 I HA 0.121 4.294 4.170 0.006 0.000 0.266 182 I C 0.529 176.682 176.117 0.062 0.000 1.234 182 I CA 0.081 61.425 61.300 0.075 0.000 1.483 182 I CB -0.281 37.764 38.000 0.074 0.000 1.097 182 I HN 0.554 nan 8.210 nan 0.000 0.455 183 N N 0.161 118.888 118.700 0.047 0.000 3.356 183 N HA 0.112 4.856 4.740 0.006 0.000 0.246 183 N C 0.166 175.694 175.510 0.030 0.000 1.480 183 N CA -0.560 52.512 53.050 0.037 0.000 0.877 183 N CB 0.467 38.975 38.487 0.034 0.000 1.431 183 N HN 0.008 nan 8.380 nan 0.000 0.500 184 K N -0.640 119.774 120.400 0.024 0.000 2.211 184 K HA -0.059 4.265 4.320 0.006 0.000 0.204 184 K C 0.003 176.617 176.600 0.023 0.000 1.047 184 K CA 1.855 58.154 56.287 0.020 0.000 0.935 184 K CB -0.543 31.965 32.500 0.013 0.000 0.728 184 K HN 0.580 nan 8.250 nan 0.000 0.452 185 N N -0.318 118.398 118.700 0.027 0.000 2.184 185 N HA 0.087 4.830 4.740 0.006 0.000 0.206 185 N C -0.854 174.682 175.510 0.043 0.000 1.151 185 N CA -0.341 52.730 53.050 0.035 0.000 0.878 185 N CB 1.171 39.674 38.487 0.027 0.000 1.014 185 N HN -0.040 nan 8.380 nan 0.000 0.512 186 S N 0.194 115.916 115.700 0.038 0.000 2.569 186 S HA 0.515 4.989 4.470 0.006 0.000 0.280 186 S C -0.953 173.666 174.600 0.030 0.000 1.111 186 S CA -0.725 57.498 58.200 0.038 0.000 0.887 186 S CB 2.766 65.989 63.200 0.038 0.000 1.095 186 S HN 0.105 nan 8.310 nan 0.000 0.476 187 R N 1.438 121.953 120.500 0.025 0.000 2.604 187 R HA 0.495 4.839 4.340 0.006 0.000 0.281 187 R C -1.753 174.543 176.300 -0.006 0.000 1.020 187 R CA -0.549 55.557 56.100 0.009 0.000 0.899 187 R CB 0.840 31.146 30.300 0.010 0.000 1.205 187 R HN 0.499 nan 8.270 nan 0.000 0.450 188 I N 3.415 123.958 120.570 -0.044 0.000 2.321 188 I HA 0.274 4.448 4.170 0.006 0.000 0.291 188 I C -0.671 175.447 176.117 0.001 0.000 0.998 188 I CA -0.403 60.850 61.300 -0.078 0.000 1.227 188 I CB 1.567 39.362 38.000 -0.342 0.000 1.368 188 I HN 0.528 nan 8.210 nan 0.000 0.466 189 D N 6.379 126.795 120.400 0.027 0.000 2.344 189 D HA 0.428 5.072 4.640 0.006 0.000 0.239 189 D C -0.605 175.766 176.300 0.119 0.000 1.064 189 D CA -0.157 53.877 54.000 0.056 0.000 0.829 189 D CB 2.572 43.407 40.800 0.059 0.000 1.129 189 D HN 0.249 nan 8.370 nan 0.000 0.506 190 I N 1.596 122.281 120.570 0.193 0.000 2.418 190 I HA 0.374 4.548 4.170 0.006 0.000 0.287 190 I C -0.992 175.367 176.117 0.402 0.000 1.008 190 I CA -0.047 61.433 61.300 0.300 0.000 1.104 190 I CB 1.642 39.829 38.000 0.312 0.000 1.264 190 I HN 0.141 nan 8.210 nan 0.000 0.438 191 T N 5.455 120.238 114.554 0.382 0.000 2.886 191 T HA 0.308 4.661 4.350 0.006 0.000 0.292 191 T C -1.177 173.623 174.700 0.166 0.000 1.012 191 T CA -0.532 61.735 62.100 0.278 0.000 0.982 191 T CB 1.346 70.268 68.868 0.091 0.000 1.018 191 T HN 0.528 nan 8.240 nan 0.000 0.451 192 D N 2.960 123.380 120.400 0.033 0.000 2.347 192 D HA 0.370 5.014 4.640 0.006 0.000 0.235 192 D C -0.689 175.458 176.300 -0.255 0.000 1.149 192 D CA -0.332 53.494 54.000 -0.289 0.000 0.850 192 D CB 0.815 41.479 40.800 -0.227 0.000 1.061 192 D HN 0.205 nan 8.370 nan 0.000 0.487 193 V N 4.476 124.189 119.914 -0.335 0.000 2.495 193 V HA 0.384 4.508 4.120 0.006 0.000 0.298 193 V C 0.265 176.223 176.094 -0.226 0.000 1.031 193 V CA -0.896 61.253 62.300 -0.252 0.000 0.871 193 V CB 1.876 33.580 31.823 -0.198 0.000 0.988 193 V HN 0.357 nan 8.190 nan 0.000 0.432 194 K N 2.753 123.079 120.400 -0.124 0.000 2.367 194 K HA 0.593 4.917 4.320 0.006 0.000 0.263 194 K C -0.662 175.910 176.600 -0.047 0.000 1.000 194 K CA -0.178 56.063 56.287 -0.076 0.000 0.891 194 K CB 1.558 34.056 32.500 -0.002 0.000 1.117 194 K HN 0.711 nan 8.250 nan 0.000 0.443 195 S N 1.170 116.831 115.700 -0.065 0.000 2.472 195 S HA 0.535 5.009 4.470 0.006 0.000 0.303 195 S C -0.829 173.756 174.600 -0.025 0.000 1.099 195 S CA -0.703 57.476 58.200 -0.035 0.000 1.077 195 S CB 1.696 64.865 63.200 -0.052 0.000 1.031 195 S HN 0.509 nan 8.310 nan 0.000 0.487 196 S N 2.217 117.931 115.700 0.024 0.000 2.556 196 S HA 0.451 4.925 4.470 0.006 0.000 0.280 196 S C -2.709 171.975 174.600 0.140 0.000 1.141 196 S CA -0.993 57.221 58.200 0.022 0.000 0.883 196 S CB 1.631 64.800 63.200 -0.052 0.000 1.103 196 S HN 0.404 nan 8.310 nan 0.000 0.453 197 P HA 0.311 nan 4.420 nan 0.000 0.255 197 P C -0.252 177.206 177.300 0.263 0.000 1.248 197 P CA 0.216 63.421 63.100 0.174 0.000 0.807 197 P CB -0.131 31.604 31.700 0.058 0.000 1.150 198 I N 0.065 120.686 120.570 0.084 0.000 2.389 198 I HA 0.241 4.415 4.170 0.006 0.000 0.288 198 I C 1.952 177.901 176.117 -0.280 0.000 0.999 198 I CA -0.908 60.336 61.300 -0.093 0.000 1.129 198 I CB 1.956 39.803 38.000 -0.255 0.000 1.288 198 I HN -0.297 nan 8.210 nan 0.000 0.444 199 I N 5.222 125.573 120.570 -0.366 0.000 2.127 199 I HA -0.264 3.910 4.170 0.006 0.000 0.241 199 I C 2.222 178.198 176.117 -0.236 0.000 1.075 199 I CA 1.793 62.823 61.300 -0.450 0.000 1.334 199 I CB -0.365 37.359 38.000 -0.459 0.000 1.040 199 I HN 0.820 nan 8.210 nan 0.000 0.405 200 W N 1.825 123.020 121.300 -0.175 0.000 2.465 200 W HA -0.063 4.600 4.660 0.006 0.000 0.268 200 W C 1.778 178.238 176.519 -0.099 0.000 1.242 200 W CA 0.530 57.797 57.345 -0.129 0.000 1.248 200 W CB -0.945 28.451 29.460 -0.108 0.000 1.118 200 W HN 0.074 nan 8.180 nan 0.000 0.587 201 K N 0.967 120.915 120.400 -0.754 0.000 2.137 201 K HA -0.081 4.243 4.320 0.006 0.000 0.202 201 K C 2.103 178.510 176.600 -0.322 0.000 1.052 201 K CA 0.712 56.598 56.287 -0.668 0.000 0.961 201 K CB -0.954 31.059 32.500 -0.811 0.000 0.741 201 K HN 0.128 nan 8.250 nan 0.000 0.452 202 L N 1.687 122.755 121.223 -0.259 0.000 2.077 202 L HA -0.287 4.057 4.340 0.006 0.000 0.231 202 L C 2.002 178.800 176.870 -0.121 0.000 1.100 202 L CA 1.979 56.731 54.840 -0.146 0.000 0.819 202 L CB -0.505 41.493 42.059 -0.102 0.000 0.913 202 L HN 0.167 nan 8.230 nan 0.000 0.446 203 M N -1.082 118.432 119.600 -0.144 0.000 2.632 203 M HA -0.030 4.454 4.480 0.006 0.000 0.256 203 M C 1.663 177.897 176.300 -0.111 0.000 1.080 203 M CA 1.546 56.750 55.300 -0.160 0.000 1.084 203 M CB -1.733 30.743 32.600 -0.207 0.000 1.439 203 M HN 0.688 nan 8.290 nan 0.000 0.509 204 T N -3.089 111.403 114.554 -0.104 0.000 3.040 204 T HA 0.284 4.637 4.350 0.006 0.000 0.266 204 T C 0.547 175.194 174.700 -0.089 0.000 1.005 204 T CA -0.294 61.757 62.100 -0.083 0.000 0.906 204 T CB -0.549 68.281 68.868 -0.065 0.000 1.082 204 T HN 0.142 nan 8.240 nan 0.000 0.531 205 V N 0.860 120.710 119.914 -0.107 0.000 2.811 205 V HA 0.507 4.631 4.120 0.006 0.000 0.302 205 V C -2.457 173.581 176.094 -0.093 0.000 1.063 205 V CA -2.256 59.981 62.300 -0.104 0.000 1.088 205 V CB 0.080 31.834 31.823 -0.115 0.000 0.982 205 V HN 0.097 nan 8.190 nan 0.000 0.485 206 P HA 0.143 nan 4.420 nan 0.000 0.267 206 P C -0.024 177.194 177.300 -0.138 0.000 1.205 206 P CA 0.156 63.203 63.100 -0.088 0.000 0.765 206 P CB 0.616 32.279 31.700 -0.060 0.000 0.828 207 S N 3.065 118.649 115.700 -0.194 0.000 2.560 207 S HA 0.086 4.559 4.470 0.006 0.000 0.284 207 S C 0.724 174.984 174.600 -0.566 0.000 1.327 207 S CA -0.339 57.621 58.200 -0.400 0.000 1.055 207 S CB -0.177 62.704 63.200 -0.533 0.000 0.868 207 S HN 0.579 nan 8.310 nan 0.000 0.506 208 N N 1.317 119.667 118.700 -0.584 0.000 2.404 208 N HA 0.354 5.098 4.740 0.006 0.000 0.297 208 N C -1.816 173.270 175.510 -0.706 0.000 1.163 208 N CA -0.550 52.227 53.050 -0.453 0.000 0.864 208 N CB 0.819 39.197 38.487 -0.183 0.000 1.247 208 N HN 0.441 nan 8.380 nan 0.000 0.510 209 Y N -0.477 119.811 120.300 -0.020 0.000 2.341 209 Y HA 0.367 4.920 4.550 0.006 0.000 0.338 209 Y C -0.111 175.827 175.900 0.062 0.000 0.965 209 Y CA -0.754 57.340 58.100 -0.010 0.000 1.108 209 Y CB 1.788 40.256 38.460 0.015 0.000 1.180 209 Y HN 0.395 nan 8.280 nan 0.000 0.458 210 E N 3.207 123.524 120.200 0.195 0.000 2.199 210 E HA 0.576 4.929 4.350 0.006 0.000 0.269 210 E C -1.670 175.055 176.600 0.208 0.000 0.899 210 E CA -1.056 55.446 56.400 0.171 0.000 0.772 210 E CB 2.528 32.285 29.700 0.094 0.000 1.155 210 E HN 0.409 nan 8.360 nan 0.000 0.408 211 L N 2.402 123.746 121.223 0.202 0.000 2.409 211 L HA 0.464 4.807 4.340 0.006 0.000 0.272 211 L C -1.588 175.424 176.870 0.237 0.000 0.980 211 L CA -0.229 54.705 54.840 0.157 0.000 0.826 211 L CB 1.699 43.776 42.059 0.031 0.000 1.268 211 L HN 0.459 nan 8.230 nan 0.000 0.407 212 E N 4.100 124.405 120.200 0.175 0.000 2.356 212 E HA 0.547 4.900 4.350 0.006 0.000 0.275 212 E C -1.550 175.149 176.600 0.165 0.000 0.904 212 E CA -0.497 56.037 56.400 0.225 0.000 0.757 212 E CB 2.682 32.459 29.700 0.128 0.000 1.232 212 E HN 0.625 nan 8.360 nan 0.000 0.442 213 L N 2.128 123.489 121.223 0.230 0.000 2.280 213 L HA 0.420 4.764 4.340 0.006 0.000 0.287 213 L C -0.870 176.065 176.870 0.107 0.000 1.023 213 L CA -0.284 54.648 54.840 0.153 0.000 0.819 213 L CB 0.503 42.687 42.059 0.209 0.000 1.212 213 L HN 0.456 nan 8.230 nan 0.000 0.420 214 E N 6.090 126.333 120.200 0.072 0.000 2.183 214 E HA 0.379 4.733 4.350 0.006 0.000 0.271 214 E C -0.990 175.647 176.600 0.062 0.000 0.919 214 E CA -0.736 55.698 56.400 0.058 0.000 0.781 214 E CB 2.752 32.477 29.700 0.040 0.000 1.140 214 E HN 0.585 nan 8.360 nan 0.000 0.402 215 L N 3.298 124.554 121.223 0.057 0.000 2.350 215 L HA 0.344 4.687 4.340 0.006 0.000 0.275 215 L C 1.328 178.279 176.870 0.134 0.000 1.099 215 L CA -0.206 54.667 54.840 0.056 0.000 0.808 215 L CB 0.820 42.843 42.059 -0.060 0.000 1.149 215 L HN 0.551 nan 8.230 nan 0.000 0.442 216 I N 0.883 121.537 120.570 0.139 0.000 3.172 216 I HA 0.080 4.253 4.170 0.006 0.000 0.278 216 I C 0.409 176.628 176.117 0.170 0.000 1.174 216 I CA 0.436 61.817 61.300 0.135 0.000 1.445 216 I CB 0.204 38.245 38.000 0.067 0.000 1.175 216 I HN 0.624 nan 8.210 nan 0.000 0.447 217 N N 0.835 119.634 118.700 0.165 0.000 2.525 217 N HA 0.221 4.964 4.740 0.006 0.000 0.270 217 N C -1.012 174.609 175.510 0.185 0.000 1.321 217 N CA -0.700 52.415 53.050 0.107 0.000 0.797 217 N CB 2.088 40.588 38.487 0.021 0.000 1.529 217 N HN -0.076 nan 8.380 nan 0.000 0.491 218 K N 1.516 121.973 120.400 0.095 0.000 2.382 218 K HA 0.268 4.592 4.320 0.006 0.000 0.275 218 K C -0.321 176.269 176.600 -0.016 0.000 1.009 218 K CA 0.088 56.414 56.287 0.066 0.000 0.970 218 K CB 0.288 32.766 32.500 -0.035 0.000 0.934 218 K HN 0.602 nan 8.250 nan 0.000 0.479 219 I N -0.823 119.703 120.570 -0.073 0.000 3.042 219 I HA 0.372 4.546 4.170 0.006 0.000 0.310 219 I C -0.752 175.311 176.117 -0.091 0.000 1.117 219 I CA -1.303 59.958 61.300 -0.064 0.000 1.003 219 I CB 1.776 39.748 38.000 -0.047 0.000 1.228 219 I HN 0.543 nan 8.210 nan 0.000 0.443 220 D N 1.653 122.020 120.400 -0.056 0.000 2.414 220 D HA 0.132 4.776 4.640 0.006 0.000 0.242 220 D C 1.007 177.267 176.300 -0.066 0.000 1.129 220 D CA 0.047 54.014 54.000 -0.055 0.000 0.885 220 D CB 1.233 42.024 40.800 -0.015 0.000 1.198 220 D HN 0.670 nan 8.370 nan 0.000 0.437 221 I N 3.144 123.647 120.570 -0.112 0.000 2.454 221 I HA -0.234 3.940 4.170 0.006 0.000 0.254 221 I C 1.215 177.350 176.117 0.030 0.000 1.156 221 I CA 0.870 62.105 61.300 -0.109 0.000 1.433 221 I CB -0.041 37.744 38.000 -0.359 0.000 1.082 221 I HN 0.473 nan 8.210 nan 0.000 0.432 222 N N -0.003 118.726 118.700 0.048 0.000 2.331 222 N HA -0.105 4.638 4.740 0.006 0.000 0.180 222 N C 1.589 177.134 175.510 0.059 0.000 1.019 222 N CA 1.664 54.775 53.050 0.101 0.000 0.881 222 N CB -0.098 38.463 38.487 0.122 0.000 0.972 222 N HN 0.370 nan 8.380 nan 0.000 0.435 223 T N 1.796 116.371 114.554 0.036 0.000 2.857 223 T HA -0.037 4.317 4.350 0.006 0.000 0.266 223 T C 2.009 176.727 174.700 0.031 0.000 1.048 223 T CA 0.275 62.390 62.100 0.025 0.000 1.139 223 T CB -0.140 68.735 68.868 0.012 0.000 0.874 223 T HN 0.057 nan 8.240 nan 0.000 0.455 224 L N 1.499 122.748 121.223 0.043 0.000 2.046 224 L HA -0.024 4.319 4.340 0.006 0.000 0.208 224 L C 2.339 179.254 176.870 0.075 0.000 1.077 224 L CA 1.812 56.700 54.840 0.080 0.000 0.747 224 L CB -0.572 41.561 42.059 0.123 0.000 0.896 224 L HN 0.209 nan 8.230 nan 0.000 0.432 225 E N -0.565 119.672 120.200 0.061 0.000 2.058 225 E HA -0.234 4.120 4.350 0.006 0.000 0.194 225 E C 2.195 178.748 176.600 -0.078 0.000 0.997 225 E CA 1.752 58.102 56.400 -0.084 0.000 0.801 225 E CB -0.169 29.487 29.700 -0.074 0.000 0.746 225 E HN 0.756 nan 8.360 nan 0.000 0.450 226 S N 0.636 116.325 115.700 -0.019 0.000 2.383 226 S HA -0.148 4.326 4.470 0.006 0.000 0.227 226 S C 1.796 176.395 174.600 -0.000 0.000 1.026 226 S CA 0.921 59.116 58.200 -0.008 0.000 0.981 226 S CB -0.201 63.005 63.200 0.010 0.000 0.818 226 S HN 0.225 nan 8.310 nan 0.000 0.472 227 E N 1.145 121.351 120.200 0.010 0.000 2.107 227 E HA 0.048 4.402 4.350 0.006 0.000 0.191 227 E C 2.055 178.657 176.600 0.003 0.000 0.982 227 E CA 0.998 57.410 56.400 0.021 0.000 0.809 227 E CB -0.284 29.438 29.700 0.038 0.000 0.756 227 E HN 0.510 nan 8.360 nan 0.000 0.459 228 L N 0.603 121.815 121.223 -0.019 0.000 2.109 228 L HA -0.150 4.194 4.340 0.006 0.000 0.207 228 L C 2.422 179.224 176.870 -0.114 0.000 1.086 228 L CA 0.686 55.471 54.840 -0.092 0.000 0.760 228 L CB -0.270 41.720 42.059 -0.116 0.000 0.910 228 L HN 0.171 nan 8.230 nan 0.000 0.437 229 L N -0.142 121.079 121.223 -0.003 0.000 2.131 229 L HA -0.212 4.132 4.340 0.006 0.000 0.210 229 L C 2.306 179.229 176.870 0.088 0.000 1.092 229 L CA 0.902 55.798 54.840 0.093 0.000 0.759 229 L CB -0.509 41.550 42.059 -0.000 0.000 0.903 229 L HN 0.378 nan 8.230 nan 0.000 0.435 230 N N -0.519 118.193 118.700 0.019 0.000 2.188 230 N HA -0.122 4.621 4.740 0.006 0.000 0.184 230 N C 1.818 177.299 175.510 -0.048 0.000 1.018 230 N CA 1.160 54.210 53.050 -0.000 0.000 0.858 230 N CB -0.212 38.283 38.487 0.012 0.000 0.989 230 N HN 0.144 nan 8.380 nan 0.000 0.426 231 V N 0.548 120.405 119.914 -0.095 0.000 2.453 231 V HA -0.121 4.003 4.120 0.006 0.000 0.247 231 V C 1.821 177.818 176.094 -0.162 0.000 1.048 231 V CA 1.075 63.245 62.300 -0.217 0.000 1.049 231 V CB -0.662 30.909 31.823 -0.420 0.000 0.672 231 V HN 0.056 nan 8.190 nan 0.000 0.457 232 F N -0.363 119.633 119.950 0.077 0.000 2.171 232 F HA -0.117 4.414 4.527 0.007 0.000 0.300 232 F C 2.393 178.237 175.800 0.073 0.000 1.090 232 F CA 1.316 59.405 58.000 0.148 0.000 1.293 232 F CB -0.738 38.396 39.000 0.225 0.000 1.013 232 F HN 0.076 nan 8.300 nan 0.000 0.486 233 M N -0.808 118.905 119.600 0.189 0.000 2.213 233 M HA -0.192 4.292 4.480 0.006 0.000 0.263 233 M C 2.124 178.409 176.300 -0.025 0.000 1.062 233 M CA 1.560 56.906 55.300 0.076 0.000 1.105 233 M CB -0.475 32.143 32.600 0.031 0.000 1.385 233 M HN 0.131 nan 8.290 nan 0.000 0.417 234 I N -0.148 120.350 120.570 -0.119 0.000 2.233 234 I HA -0.249 3.924 4.170 0.006 0.000 0.243 234 I C 2.151 178.191 176.117 -0.128 0.000 1.093 234 I CA 1.091 62.246 61.300 -0.242 0.000 1.380 234 I CB -0.250 37.466 38.000 -0.473 0.000 1.067 234 I HN 0.194 nan 8.210 nan 0.000 0.413 235 I N 0.122 120.664 120.570 -0.047 0.000 2.179 235 I HA -0.236 3.938 4.170 0.006 0.000 0.242 235 I C 1.161 177.311 176.117 0.055 0.000 1.088 235 I CA 0.891 62.205 61.300 0.023 0.000 1.357 235 I CB -0.410 37.666 38.000 0.126 0.000 1.051 235 I HN 0.261 nan 8.210 nan 0.000 0.409 236 Q N 1.985 121.843 119.800 0.098 0.000 2.333 236 Q HA -0.025 4.319 4.340 0.006 0.000 0.299 236 Q C -0.698 175.319 176.000 0.028 0.000 1.067 236 Q CA 0.366 56.215 55.803 0.076 0.000 0.943 236 Q CB 0.519 29.315 28.738 0.098 0.000 1.233 236 Q HN 0.250 nan 8.270 nan 0.000 0.401 237 D N 0.000 120.412 120.400 0.020 0.000 6.856 237 D HA 0.000 4.644 4.640 0.006 0.000 0.175 237 D CA 0.000 54.003 54.000 0.004 0.000 0.868 237 D CB 0.000 40.802 40.800 0.003 0.000 0.688 237 D HN 0.000 nan 8.370 nan 0.000 0.683