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 1idt_1_A DATA FIRST_RESID 1 DATA SEQUENCE MDIISVALKR HSTKAFDASK KLTPEQAEQI KTLLQYSPSS TNSQPWHFIV DATA SEQUENCE ASTEEGKARV AKSAAGNYVF NERKMLDASH VVVFCAKTAM DDVWLKLVVD DATA SEQUENCE QEDADGRFAT PEAKAANDKG RKFFADMHRK DLHDDAEWMA KQVYLNVGNF DATA SEQUENCE LLGVAALGLD AVPIEGFDAA ILDAEFGLKE KGYTSLVVVP VGHHSVEDFN DATA SEQUENCE ATLPKSRLPQ NITLTEV VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.292 176.300 -0.013 0.000 1.140 1 M CA 0.000 55.293 55.300 -0.011 0.000 0.988 1 M CB 0.000 32.594 32.600 -0.010 0.000 1.302 2 D N 2.788 123.181 120.400 -0.011 0.000 2.419 2 D HA 0.065 4.704 4.640 -0.002 0.000 0.236 2 D C 1.052 177.344 176.300 -0.013 0.000 1.165 2 D CA -0.110 53.883 54.000 -0.012 0.000 0.882 2 D CB 0.810 41.605 40.800 -0.008 0.000 1.201 2 D HN 0.621 nan 8.370 nan 0.000 0.443 3 I N -1.055 119.507 120.570 -0.014 0.000 2.567 3 I HA -0.217 3.952 4.170 -0.002 0.000 0.257 3 I C 2.009 178.119 176.117 -0.013 0.000 1.184 3 I CA 0.696 61.986 61.300 -0.016 0.000 1.451 3 I CB -0.538 37.452 38.000 -0.017 0.000 1.089 3 I HN 0.295 nan 8.210 nan 0.000 0.441 4 I N 0.741 121.306 120.570 -0.009 0.000 2.226 4 I HA -0.237 3.932 4.170 -0.002 0.000 0.245 4 I C 2.697 178.810 176.117 -0.007 0.000 1.100 4 I CA 1.606 62.902 61.300 -0.006 0.000 1.374 4 I CB -1.345 36.653 38.000 -0.003 0.000 1.057 4 I HN 0.433 nan 8.210 nan 0.000 0.413 5 S N 0.517 116.212 115.700 -0.008 0.000 2.368 5 S HA -0.108 4.361 4.470 -0.002 0.000 0.225 5 S C 2.210 176.805 174.600 -0.009 0.000 1.030 5 S CA 1.288 59.484 58.200 -0.008 0.000 0.999 5 S CB -0.185 63.010 63.200 -0.008 0.000 0.844 5 S HN 0.216 nan 8.310 nan 0.000 0.459 6 V N 2.078 121.985 119.914 -0.013 0.000 2.295 6 V HA -0.132 3.987 4.120 -0.002 0.000 0.246 6 V C 2.856 178.940 176.094 -0.016 0.000 1.049 6 V CA 1.787 64.077 62.300 -0.017 0.000 1.024 6 V CB -1.353 30.454 31.823 -0.027 0.000 0.648 6 V HN 0.606 nan 8.190 nan 0.000 0.447 7 A N -0.276 122.536 122.820 -0.014 0.000 1.902 7 A HA -0.146 4.173 4.320 -0.002 0.000 0.217 7 A C 2.158 179.739 177.584 -0.005 0.000 1.181 7 A CA 1.759 53.790 52.037 -0.011 0.000 0.623 7 A CB -0.534 18.461 19.000 -0.008 0.000 0.818 7 A HN 0.522 nan 8.150 nan 0.000 0.443 8 L N -1.296 119.925 121.223 -0.004 0.000 2.395 8 L HA -0.055 4.285 4.340 -0.002 0.000 0.218 8 L C 2.092 178.960 176.870 -0.003 0.000 1.130 8 L CA 0.974 55.813 54.840 -0.002 0.000 0.826 8 L CB -0.155 41.902 42.059 -0.004 0.000 0.941 8 L HN 0.324 nan 8.230 nan 0.000 0.451 9 K N 0.241 120.640 120.400 -0.002 0.000 2.367 9 K HA 0.103 4.422 4.320 -0.002 0.000 0.195 9 K C 0.616 177.234 176.600 0.031 0.000 1.060 9 K CA -0.241 56.046 56.287 0.000 0.000 1.022 9 K CB 0.485 32.982 32.500 -0.005 0.000 0.894 9 K HN 0.317 nan 8.250 nan 0.000 0.540 10 R N 2.031 122.549 120.500 0.029 0.000 2.774 10 R HA 0.083 4.422 4.340 -0.002 0.000 0.269 10 R C 0.074 176.432 176.300 0.096 0.000 1.068 10 R CA 0.030 56.156 56.100 0.042 0.000 1.180 10 R CB 0.128 30.413 30.300 -0.026 0.000 1.077 10 R HN 0.069 nan 8.270 nan 0.000 0.513 11 H N -1.919 117.092 119.070 -0.098 0.000 3.014 11 H HA 0.261 4.816 4.556 -0.002 0.000 0.337 11 H C -1.566 173.695 175.328 -0.112 0.000 1.320 11 H CA -1.079 54.906 56.048 -0.105 0.000 1.128 11 H CB 1.066 30.742 29.762 -0.143 0.000 1.862 11 H HN 0.576 nan 8.280 nan 0.000 0.536 12 S N 2.024 117.624 115.700 -0.166 0.000 2.422 12 S HA 0.190 4.659 4.470 -0.002 0.000 0.283 12 S C 0.267 174.690 174.600 -0.296 0.000 1.163 12 S CA -0.197 57.883 58.200 -0.200 0.000 1.054 12 S CB -0.052 63.121 63.200 -0.045 0.000 0.967 12 S HN 0.654 nan 8.310 nan 0.000 0.499 13 T N 1.950 116.220 114.554 -0.473 0.000 2.870 13 T HA 0.268 4.617 4.350 -0.002 0.000 0.300 13 T C 0.795 175.261 174.700 -0.390 0.000 0.989 13 T CA -0.727 61.059 62.100 -0.524 0.000 1.139 13 T CB 0.663 69.021 68.868 -0.850 0.000 0.920 13 T HN 0.314 nan 8.240 nan 0.000 0.537 14 K N 1.041 121.208 120.400 -0.389 0.000 2.361 14 K HA 0.436 4.755 4.320 -0.002 0.000 0.194 14 K C 0.544 177.009 176.600 -0.226 0.000 1.032 14 K CA 0.109 56.197 56.287 -0.332 0.000 1.048 14 K CB 0.483 32.596 32.500 -0.644 0.000 0.842 14 K HN 0.851 nan 8.250 nan 0.000 0.526 15 A N 0.689 123.345 122.820 -0.273 0.000 2.513 15 A HA 0.650 4.969 4.320 -0.002 0.000 0.296 15 A C -1.457 176.005 177.584 -0.203 0.000 1.052 15 A CA -0.737 51.234 52.037 -0.110 0.000 0.714 15 A CB 0.643 19.634 19.000 -0.015 0.000 1.279 15 A HN 0.025 nan 8.150 nan 0.000 0.397 16 F N 0.950 120.911 119.950 0.018 0.000 2.470 16 F HA 0.488 5.014 4.527 -0.002 0.000 0.329 16 F C 0.385 176.200 175.800 0.024 0.000 1.072 16 F CA -0.248 57.771 58.000 0.031 0.000 0.989 16 F CB 1.725 40.735 39.000 0.016 0.000 1.193 16 F HN 0.571 nan 8.300 nan 0.000 0.481 17 D N 1.710 122.242 120.400 0.220 0.000 2.380 17 D HA 0.303 4.942 4.640 -0.002 0.000 0.230 17 D C 0.699 177.080 176.300 0.135 0.000 1.154 17 D CA -0.094 53.977 54.000 0.118 0.000 0.859 17 D CB 1.517 42.346 40.800 0.048 0.000 1.045 17 D HN 0.618 nan 8.370 nan 0.000 0.495 18 A N 2.967 125.847 122.820 0.100 0.000 2.125 18 A HA -0.134 4.185 4.320 -0.002 0.000 0.219 18 A C 1.966 179.580 177.584 0.050 0.000 1.156 18 A CA 1.578 53.655 52.037 0.067 0.000 0.671 18 A CB -0.303 18.723 19.000 0.043 0.000 0.794 18 A HN 0.566 nan 8.150 nan 0.000 0.459 19 S N -0.750 114.976 115.700 0.044 0.000 2.501 19 S HA 0.088 4.557 4.470 -0.002 0.000 0.220 19 S C 0.692 175.311 174.600 0.032 0.000 0.997 19 S CA 0.034 58.250 58.200 0.027 0.000 0.919 19 S CB -0.114 63.092 63.200 0.010 0.000 0.778 19 S HN 0.481 nan 8.310 nan 0.000 0.523 20 K N 2.512 122.946 120.400 0.056 0.000 2.231 20 K HA 0.302 4.621 4.320 -0.002 0.000 0.275 20 K C -0.435 176.263 176.600 0.164 0.000 1.105 20 K CA -0.374 55.955 56.287 0.070 0.000 0.931 20 K CB 0.601 33.120 32.500 0.032 0.000 1.296 20 K HN 0.135 nan 8.250 nan 0.000 0.446 21 K N 2.293 122.764 120.400 0.119 0.000 2.090 21 K HA 0.351 4.670 4.320 -0.002 0.000 0.250 21 K C 0.622 177.309 176.600 0.145 0.000 1.004 21 K CA -0.621 55.749 56.287 0.138 0.000 0.919 21 K CB 0.986 33.548 32.500 0.103 0.000 1.045 21 K HN 0.370 nan 8.250 nan 0.000 0.471 22 L N 0.781 122.066 121.223 0.104 0.000 2.452 22 L HA 0.111 4.450 4.340 -0.002 0.000 0.267 22 L C 1.250 178.127 176.870 0.011 0.000 1.188 22 L CA -0.131 54.706 54.840 -0.005 0.000 0.821 22 L CB 0.349 42.257 42.059 -0.252 0.000 1.102 22 L HN 0.565 nan 8.230 nan 0.000 0.470 23 T N 1.429 115.982 114.554 -0.002 0.000 2.813 23 T HA 0.128 4.477 4.350 -0.002 0.000 0.297 23 T C -1.536 173.151 174.700 -0.022 0.000 1.036 23 T CA -1.294 60.805 62.100 -0.002 0.000 1.044 23 T CB 1.247 70.113 68.868 -0.004 0.000 0.993 23 T HN 0.397 nan 8.240 nan 0.000 0.535 24 P HA -0.068 nan 4.420 nan 0.000 0.215 24 P C 1.246 178.529 177.300 -0.029 0.000 1.153 24 P CA 0.850 63.945 63.100 -0.009 0.000 0.853 24 P CB 0.201 31.900 31.700 -0.002 0.000 0.788 25 E N -0.328 119.852 120.200 -0.032 0.000 2.106 25 E HA -0.191 4.158 4.350 -0.002 0.000 0.192 25 E C 2.104 178.666 176.600 -0.063 0.000 0.984 25 E CA 1.373 57.748 56.400 -0.041 0.000 0.806 25 E CB -0.665 29.013 29.700 -0.036 0.000 0.750 25 E HN 0.259 nan 8.360 nan 0.000 0.458 26 Q N -0.683 119.072 119.800 -0.075 0.000 2.124 26 Q HA -0.108 4.231 4.340 -0.002 0.000 0.202 26 Q C 2.113 178.017 176.000 -0.160 0.000 0.977 26 Q CA 1.301 57.037 55.803 -0.110 0.000 0.850 26 Q CB -0.175 28.497 28.738 -0.110 0.000 0.901 26 Q HN 0.353 nan 8.270 nan 0.000 0.429 27 A N 0.977 123.692 122.820 -0.175 0.000 1.933 27 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 27 A C 1.905 179.419 177.584 -0.117 0.000 1.175 27 A CA 1.280 53.185 52.037 -0.221 0.000 0.628 27 A CB -0.221 18.710 19.000 -0.114 0.000 0.814 27 A HN 0.185 nan 8.150 nan 0.000 0.444 28 E N -0.134 120.020 120.200 -0.077 0.000 2.112 28 E HA -0.138 4.211 4.350 -0.002 0.000 0.190 28 E C 2.205 178.767 176.600 -0.064 0.000 0.979 28 E CA 1.042 57.408 56.400 -0.056 0.000 0.814 28 E CB -0.362 29.314 29.700 -0.040 0.000 0.762 28 E HN 0.782 nan 8.360 nan 0.000 0.460 29 Q N 0.433 120.188 119.800 -0.075 0.000 2.124 29 Q HA -0.125 4.214 4.340 -0.002 0.000 0.202 29 Q C 2.444 178.404 176.000 -0.068 0.000 0.977 29 Q CA 1.548 57.305 55.803 -0.075 0.000 0.850 29 Q CB -0.391 28.295 28.738 -0.086 0.000 0.901 29 Q HN 0.438 nan 8.270 nan 0.000 0.429 30 I N -1.764 118.762 120.570 -0.073 0.000 2.493 30 I HA -0.186 3.983 4.170 -0.002 0.000 0.254 30 I C 1.718 177.836 176.117 0.002 0.000 1.160 30 I CA 1.245 62.554 61.300 0.015 0.000 1.445 30 I CB -0.167 37.858 38.000 0.041 0.000 1.086 30 I HN -0.049 nan 8.210 nan 0.000 0.433 31 K N 1.139 121.486 120.400 -0.089 0.000 2.062 31 K HA -0.043 4.276 4.320 -0.002 0.000 0.205 31 K C 2.104 178.627 176.600 -0.129 0.000 1.051 31 K CA 1.899 58.086 56.287 -0.166 0.000 0.941 31 K CB -0.276 32.153 32.500 -0.119 0.000 0.719 31 K HN 0.309 nan 8.250 nan 0.000 0.440 32 T N 1.644 116.173 114.554 -0.041 0.000 2.788 32 T HA -0.112 4.237 4.350 -0.002 0.000 0.268 32 T C 1.583 176.324 174.700 0.069 0.000 1.044 32 T CA 0.851 62.979 62.100 0.047 0.000 1.139 32 T CB -0.119 68.744 68.868 -0.008 0.000 0.867 32 T HN -0.013 nan 8.240 nan 0.000 0.454 33 L N 0.876 122.104 121.223 0.008 0.000 2.017 33 L HA 0.036 4.375 4.340 -0.002 0.000 0.208 33 L C 2.284 179.128 176.870 -0.043 0.000 1.073 33 L CA 1.465 56.330 54.840 0.041 0.000 0.745 33 L CB -1.114 41.008 42.059 0.104 0.000 0.894 33 L HN 0.296 nan 8.230 nan 0.000 0.432 34 L N -1.484 119.574 121.223 -0.275 0.000 2.012 34 L HA -0.259 4.080 4.340 -0.002 0.000 0.210 34 L C 2.582 179.051 176.870 -0.669 0.000 1.073 34 L CA 1.317 55.655 54.840 -0.836 0.000 0.748 34 L CB -0.558 40.556 42.059 -1.574 0.000 0.891 34 L HN 0.297 nan 8.230 nan 0.000 0.431 35 Q N -0.347 119.255 119.800 -0.331 0.000 2.079 35 Q HA -0.177 4.162 4.340 -0.002 0.000 0.200 35 Q C 1.702 177.667 176.000 -0.058 0.000 0.974 35 Q CA 1.749 57.493 55.803 -0.099 0.000 0.840 35 Q CB -0.287 28.408 28.738 -0.071 0.000 0.898 35 Q HN 0.503 nan 8.270 nan 0.000 0.430 36 Y N 0.067 120.376 120.300 0.015 0.000 2.502 36 Y HA 0.228 4.777 4.550 -0.001 0.000 0.295 36 Y C 0.699 176.659 175.900 0.100 0.000 1.193 36 Y CA 0.211 58.352 58.100 0.069 0.000 1.295 36 Y CB -0.035 38.442 38.460 0.029 0.000 1.059 36 Y HN -0.049 nan 8.280 nan 0.000 0.514 37 S N 2.465 118.263 115.700 0.164 0.000 2.560 37 S HA 0.119 4.588 4.470 -0.002 0.000 0.284 37 S C -2.072 172.730 174.600 0.336 0.000 1.327 37 S CA -1.420 56.884 58.200 0.172 0.000 1.055 37 S CB 0.352 63.555 63.200 0.004 0.000 0.868 37 S HN 0.085 nan 8.310 nan 0.000 0.506 38 P HA 0.336 nan 4.420 nan 0.000 0.276 38 P C -1.150 176.321 177.300 0.286 0.000 1.252 38 P CA -0.458 62.781 63.100 0.231 0.000 0.802 38 P CB 1.016 32.804 31.700 0.147 0.000 1.035 39 S N -1.497 114.286 115.700 0.139 0.000 2.565 39 S HA 0.298 4.767 4.470 -0.002 0.000 0.269 39 S C -0.543 174.023 174.600 -0.058 0.000 1.153 39 S CA -0.852 57.358 58.200 0.018 0.000 0.835 39 S CB 0.789 63.858 63.200 -0.218 0.000 1.122 39 S HN 0.412 nan 8.310 nan 0.000 0.462 40 S N 1.962 117.598 115.700 -0.106 0.000 2.544 40 S HA 0.334 4.803 4.470 -0.002 0.000 0.290 40 S C 1.342 175.911 174.600 -0.052 0.000 1.276 40 S CA 1.169 59.338 58.200 -0.052 0.000 1.075 40 S CB -1.000 62.244 63.200 0.073 0.000 0.849 40 S HN 2.446 nan 8.310 nan 0.000 0.494 41 T N 2.241 116.764 114.554 -0.052 0.000 4.881 41 T HA -0.348 4.001 4.350 -0.002 0.000 0.318 41 T C 0.416 175.118 174.700 0.003 0.000 1.054 41 T CA 1.781 63.874 62.100 -0.011 0.000 2.138 41 T CB -2.848 66.059 68.868 0.065 0.000 2.039 41 T HN 1.177 nan 8.240 nan 0.000 0.926 42 N N -0.339 118.340 118.700 -0.035 0.000 2.741 42 N HA -0.308 4.431 4.740 -0.002 0.000 0.250 42 N C 1.030 176.475 175.510 -0.109 0.000 1.115 42 N CA 1.028 54.045 53.050 -0.054 0.000 0.724 42 N CB -1.310 37.172 38.487 -0.008 0.000 1.090 42 N HN 1.174 nan 8.380 nan 0.000 0.558 43 S N -0.249 115.361 115.700 -0.149 0.000 2.419 43 S HA -0.203 4.266 4.470 -0.002 0.000 0.233 43 S C 0.754 175.214 174.600 -0.233 0.000 1.016 43 S CA 1.465 59.581 58.200 -0.140 0.000 0.974 43 S CB -0.128 62.950 63.200 -0.204 0.000 0.786 43 S HN 0.541 nan 8.310 nan 0.000 0.492 44 Q N 1.323 120.743 119.800 -0.633 0.000 2.423 44 Q HA -0.114 4.225 4.340 -0.002 0.000 0.332 44 Q C -2.225 173.147 176.000 -1.047 0.000 1.355 44 Q CA 0.509 55.488 55.803 -1.373 0.000 0.947 44 Q CB -1.546 26.808 28.738 -0.639 0.000 1.189 44 Q HN 0.606 nan 8.270 nan 0.000 0.418 45 P HA -0.010 nan 4.420 nan 0.000 0.232 45 P C -0.941 176.155 177.300 -0.340 0.000 1.738 45 P CA 0.424 63.173 63.100 -0.586 0.000 0.948 45 P CB -0.750 30.667 31.700 -0.471 0.000 1.943 46 W N -0.401 120.784 121.300 -0.193 0.000 3.047 46 W HA 0.657 5.315 4.660 -0.002 0.000 0.341 46 W C -1.642 174.561 176.519 -0.526 0.000 1.225 46 W CA -1.243 55.905 57.345 -0.328 0.000 1.150 46 W CB 0.298 29.508 29.460 -0.417 0.000 1.470 46 W HN -0.026 nan 8.180 nan 0.000 0.578 47 H N 0.534 119.205 119.070 -0.665 0.000 2.974 47 H HA 0.525 5.081 4.556 -0.001 0.000 0.366 47 H C -2.020 172.678 175.328 -1.049 0.000 1.155 47 H CA -0.961 54.527 56.048 -0.933 0.000 1.186 47 H CB 1.788 30.758 29.762 -1.321 0.000 1.799 47 H HN 0.422 nan 8.280 nan 0.000 0.541 48 F N 3.988 123.479 119.950 -0.765 0.000 2.532 48 F HA 0.481 5.007 4.527 -0.001 0.000 0.321 48 F C 0.138 175.598 175.800 -0.566 0.000 1.089 48 F CA -0.835 56.768 58.000 -0.662 0.000 0.926 48 F CB 1.630 40.178 39.000 -0.754 0.000 1.168 48 F HN 0.242 nan 8.300 nan 0.000 0.459 49 I N 3.476 123.860 120.570 -0.310 0.000 2.355 49 I HA 0.394 4.563 4.170 -0.002 0.000 0.288 49 I C -1.022 174.902 176.117 -0.323 0.000 0.999 49 I CA -0.843 60.255 61.300 -0.336 0.000 1.163 49 I CB 1.597 39.266 38.000 -0.552 0.000 1.316 49 I HN 0.262 nan 8.210 nan 0.000 0.454 50 V N 6.279 126.048 119.914 -0.241 0.000 2.313 50 V HA 0.496 4.615 4.120 -0.002 0.000 0.278 50 V C 0.440 176.445 176.094 -0.148 0.000 1.017 50 V CA -0.551 61.633 62.300 -0.194 0.000 0.823 50 V CB 1.229 32.964 31.823 -0.148 0.000 1.010 50 V HN 0.799 nan 8.190 nan 0.000 0.443 51 A N 3.664 126.388 122.820 -0.160 0.000 2.260 51 A HA 0.656 4.975 4.320 -0.002 0.000 0.308 51 A C 0.869 178.320 177.584 -0.221 0.000 1.254 51 A CA 0.159 52.115 52.037 -0.136 0.000 0.874 51 A CB 0.860 19.807 19.000 -0.089 0.000 1.153 51 A HN 1.015 nan 8.150 nan 0.000 0.527 52 S N 0.774 116.313 115.700 -0.269 0.000 2.649 52 S HA 0.131 4.600 4.470 -0.002 0.000 0.246 52 S C 0.759 175.199 174.600 -0.268 0.000 1.057 52 S CA 0.556 58.473 58.200 -0.471 0.000 1.051 52 S CB -0.454 62.293 63.200 -0.755 0.000 1.018 52 S HN 1.066 nan 8.310 nan 0.000 0.569 53 T N -0.091 114.371 114.554 -0.152 0.000 2.934 53 T HA 0.492 4.841 4.350 -0.002 0.000 0.283 53 T C 0.735 175.393 174.700 -0.071 0.000 1.005 53 T CA -0.577 61.467 62.100 -0.093 0.000 1.041 53 T CB 1.186 70.021 68.868 -0.056 0.000 1.042 53 T HN -0.112 nan 8.240 nan 0.000 0.505 54 E N 1.052 121.221 120.200 -0.052 0.000 2.110 54 E HA -0.137 4.212 4.350 -0.002 0.000 0.193 54 E C 1.897 178.481 176.600 -0.026 0.000 0.988 54 E CA 1.462 57.839 56.400 -0.038 0.000 0.804 54 E CB -0.148 29.536 29.700 -0.027 0.000 0.745 54 E HN 0.797 nan 8.360 nan 0.000 0.458 55 E N -0.021 120.165 120.200 -0.023 0.000 2.047 55 E HA -0.093 4.256 4.350 -0.002 0.000 0.191 55 E C 2.159 178.757 176.600 -0.003 0.000 0.987 55 E CA 1.204 57.595 56.400 -0.016 0.000 0.799 55 E CB -0.678 29.012 29.700 -0.017 0.000 0.752 55 E HN 0.330 nan 8.360 nan 0.000 0.449 56 G N 1.169 109.973 108.800 0.006 0.000 2.418 56 G HA2 -0.305 3.654 3.960 -0.002 0.000 0.217 56 G HA3 -0.305 3.654 3.960 -0.002 0.000 0.217 56 G C 1.394 176.335 174.900 0.068 0.000 1.158 56 G CA 0.889 46.023 45.100 0.056 0.000 0.771 56 G HN 0.152 nan 8.290 nan 0.000 0.545 57 K N 0.514 120.916 120.400 0.002 0.000 2.148 57 K HA 0.129 4.448 4.320 -0.002 0.000 0.204 57 K C 2.912 179.520 176.600 0.013 0.000 1.050 57 K CA 0.776 57.056 56.287 -0.011 0.000 0.942 57 K CB -0.148 32.317 32.500 -0.058 0.000 0.724 57 K HN 0.269 nan 8.250 nan 0.000 0.446 58 A N 1.695 124.520 122.820 0.009 0.000 1.933 58 A HA -0.176 4.143 4.320 -0.002 0.000 0.218 58 A C 2.028 179.624 177.584 0.020 0.000 1.175 58 A CA 1.279 53.322 52.037 0.009 0.000 0.628 58 A CB -0.338 18.660 19.000 -0.003 0.000 0.814 58 A HN 0.204 nan 8.150 nan 0.000 0.444 59 R N -0.772 119.741 120.500 0.021 0.000 2.092 59 R HA -0.056 4.283 4.340 -0.002 0.000 0.231 59 R C 1.991 178.361 176.300 0.117 0.000 1.119 59 R CA 1.372 57.465 56.100 -0.012 0.000 0.970 59 R CB -0.483 29.725 30.300 -0.154 0.000 0.864 59 R HN 0.395 nan 8.270 nan 0.000 0.440 60 V N 0.987 121.025 119.914 0.206 0.000 2.358 60 V HA -0.179 3.940 4.120 -0.002 0.000 0.246 60 V C 2.323 178.474 176.094 0.096 0.000 1.047 60 V CA 1.842 64.257 62.300 0.191 0.000 1.035 60 V CB -0.612 31.247 31.823 0.061 0.000 0.658 60 V HN 0.384 nan 8.190 nan 0.000 0.452 61 A N -0.425 122.433 122.820 0.063 0.000 2.178 61 A HA -0.186 4.133 4.320 -0.002 0.000 0.218 61 A C 2.174 179.809 177.584 0.084 0.000 1.157 61 A CA 1.287 53.358 52.037 0.058 0.000 0.689 61 A CB -0.432 18.590 19.000 0.036 0.000 0.787 61 A HN 0.538 nan 8.150 nan 0.000 0.465 62 K N 0.465 120.916 120.400 0.086 0.000 2.209 62 K HA -0.111 4.208 4.320 -0.002 0.000 0.204 62 K C 2.073 178.753 176.600 0.134 0.000 1.048 62 K CA 1.429 57.770 56.287 0.089 0.000 0.940 62 K CB -0.223 32.315 32.500 0.063 0.000 0.729 62 K HN 0.690 nan 8.250 nan 0.000 0.451 63 S N 0.542 116.344 115.700 0.170 0.000 2.522 63 S HA 0.033 4.503 4.470 -0.002 0.000 0.227 63 S C 1.492 176.259 174.600 0.278 0.000 0.986 63 S CA 0.428 58.777 58.200 0.248 0.000 0.929 63 S CB 0.060 63.466 63.200 0.343 0.000 0.769 63 S HN 0.205 nan 8.310 nan 0.000 0.529 64 A N 1.002 123.957 122.820 0.226 0.000 3.105 64 A HA 0.791 5.110 4.320 -0.002 0.000 0.272 64 A C 0.698 178.429 177.584 0.246 0.000 1.466 64 A CA -0.110 52.083 52.037 0.260 0.000 1.101 64 A CB -0.964 18.148 19.000 0.186 0.000 1.065 64 A HN 0.721 nan 8.150 nan 0.000 0.643 65 A N -1.120 121.851 122.820 0.251 0.000 2.352 65 A HA 0.873 5.192 4.320 -0.002 0.000 0.299 65 A C 1.276 178.943 177.584 0.139 0.000 1.160 65 A CA 0.140 52.279 52.037 0.170 0.000 0.933 65 A CB -0.128 18.949 19.000 0.128 0.000 1.387 65 A HN 2.070 nan 8.150 nan 0.000 0.487 66 G N 0.351 109.185 108.800 0.057 0.000 2.596 66 G HA2 -0.329 3.630 3.960 -0.002 0.000 0.304 66 G HA3 -0.329 3.630 3.960 -0.002 0.000 0.304 66 G C 0.530 175.373 174.900 -0.094 0.000 1.189 66 G CA 0.602 45.685 45.100 -0.028 0.000 0.986 66 G HN 0.882 nan 8.290 nan 0.000 0.548 67 N N 0.752 119.271 118.700 -0.302 0.000 2.461 67 N HA 0.095 4.834 4.740 -0.002 0.000 0.188 67 N C 1.067 176.381 175.510 -0.326 0.000 1.134 67 N CA 0.908 53.742 53.050 -0.359 0.000 0.878 67 N CB 0.035 38.221 38.487 -0.502 0.000 0.972 67 N HN 0.652 nan 8.380 nan 0.000 0.456 68 Y N -0.354 120.018 120.300 0.120 0.000 2.555 68 Y HA 0.089 4.638 4.550 -0.002 0.000 0.259 68 Y C 1.909 177.927 175.900 0.196 0.000 1.179 68 Y CA -0.540 57.664 58.100 0.175 0.000 1.230 68 Y CB 0.266 38.827 38.460 0.168 0.000 1.146 68 Y HN -0.125 nan 8.280 nan 0.000 0.526 69 V N -2.507 117.559 119.914 0.255 0.000 2.828 69 V HA -0.305 3.814 4.120 -0.002 0.000 0.260 69 V C 1.896 178.125 176.094 0.226 0.000 1.101 69 V CA 1.476 63.896 62.300 0.201 0.000 1.123 69 V CB -1.084 30.821 31.823 0.136 0.000 0.704 69 V HN 0.436 nan 8.190 nan 0.000 0.493 70 F N 2.591 122.630 119.950 0.149 0.000 2.269 70 F HA -0.030 4.496 4.527 -0.002 0.000 0.301 70 F C 1.933 177.828 175.800 0.159 0.000 1.082 70 F CA 1.777 59.865 58.000 0.147 0.000 1.360 70 F CB -0.177 38.916 39.000 0.155 0.000 1.041 70 F HN 0.248 nan 8.300 nan 0.000 0.512 71 N N 0.182 118.968 118.700 0.143 0.000 2.236 71 N HA -0.038 4.701 4.740 -0.002 0.000 0.196 71 N C 1.556 177.093 175.510 0.045 0.000 1.114 71 N CA 0.251 53.330 53.050 0.048 0.000 0.859 71 N CB -0.078 38.525 38.487 0.193 0.000 0.982 71 N HN 0.532 nan 8.380 nan 0.000 0.493 72 E N 1.318 121.554 120.200 0.061 0.000 2.051 72 E HA -0.152 4.197 4.350 -0.002 0.000 0.192 72 E C 1.376 177.990 176.600 0.024 0.000 0.991 72 E CA 1.066 57.499 56.400 0.054 0.000 0.799 72 E CB 0.279 30.020 29.700 0.068 0.000 0.748 72 E HN -0.042 nan 8.360 nan 0.000 0.449 73 R N 1.001 121.507 120.500 0.010 0.000 2.091 73 R HA -0.106 4.233 4.340 -0.002 0.000 0.238 73 R C 2.203 178.529 176.300 0.043 0.000 1.136 73 R CA 1.535 57.647 56.100 0.021 0.000 0.959 73 R CB -0.351 29.957 30.300 0.012 0.000 0.856 73 R HN 0.178 nan 8.270 nan 0.000 0.437 74 K N -0.449 119.981 120.400 0.050 0.000 2.026 74 K HA -0.079 4.240 4.320 -0.002 0.000 0.208 74 K C 2.098 178.661 176.600 -0.061 0.000 1.048 74 K CA 1.768 58.126 56.287 0.119 0.000 0.929 74 K CB -0.177 32.414 32.500 0.152 0.000 0.713 74 K HN 0.149 nan 8.250 nan 0.000 0.439 75 M N 0.408 119.979 119.600 -0.048 0.000 2.296 75 M HA -0.121 4.358 4.480 -0.002 0.000 0.265 75 M C 1.854 178.099 176.300 -0.092 0.000 1.064 75 M CA 1.394 56.642 55.300 -0.086 0.000 1.109 75 M CB -0.108 32.468 32.600 -0.040 0.000 1.396 75 M HN 0.131 nan 8.290 nan 0.000 0.430 76 L N -1.014 120.176 121.223 -0.054 0.000 2.408 76 L HA -0.028 4.311 4.340 -0.002 0.000 0.215 76 L C 1.463 178.303 176.870 -0.050 0.000 1.081 76 L CA 0.295 55.108 54.840 -0.043 0.000 0.840 76 L CB -0.224 41.828 42.059 -0.010 0.000 1.002 76 L HN 0.157 nan 8.230 nan 0.000 0.468 77 D N 0.756 121.133 120.400 -0.038 0.000 2.305 77 D HA 0.087 4.726 4.640 -0.002 0.000 0.206 77 D C 1.068 177.330 176.300 -0.064 0.000 0.974 77 D CA 0.362 54.362 54.000 0.001 0.000 0.871 77 D CB 0.169 41.032 40.800 0.104 0.000 0.947 77 D HN 0.176 nan 8.370 nan 0.000 0.516 78 A N 0.510 123.137 122.820 -0.320 0.000 2.386 78 A HA 0.211 4.530 4.320 -0.002 0.000 0.248 78 A C 1.653 179.103 177.584 -0.223 0.000 1.082 78 A CA 0.135 51.843 52.037 -0.548 0.000 0.789 78 A CB 0.808 19.117 19.000 -1.152 0.000 1.025 78 A HN 0.045 nan 8.150 nan 0.000 0.490 79 S N 0.227 115.870 115.700 -0.096 0.000 2.343 79 S HA -0.090 4.379 4.470 -0.002 0.000 0.219 79 S C 0.609 175.224 174.600 0.024 0.000 1.033 79 S CA 1.555 59.790 58.200 0.058 0.000 1.014 79 S CB -0.441 62.888 63.200 0.215 0.000 0.915 79 S HN 0.805 nan 8.310 nan 0.000 0.435 80 H N -1.155 117.829 119.070 -0.143 0.000 2.637 80 H HA 0.670 5.225 4.556 -0.002 0.000 0.363 80 H C -1.178 174.052 175.328 -0.163 0.000 1.131 80 H CA -0.567 55.405 56.048 -0.127 0.000 1.183 80 H CB 1.839 31.547 29.762 -0.091 0.000 1.637 80 H HN 0.045 nan 8.280 nan 0.000 0.531 81 V N 3.405 123.269 119.914 -0.082 0.000 2.483 81 V HA 0.294 4.413 4.120 -0.002 0.000 0.297 81 V C -0.576 175.424 176.094 -0.156 0.000 1.027 81 V CA -0.786 61.438 62.300 -0.127 0.000 0.855 81 V CB 1.802 33.531 31.823 -0.156 0.000 0.995 81 V HN 0.506 nan 8.190 nan 0.000 0.424 82 V N 5.697 125.510 119.914 -0.168 0.000 2.394 82 V HA 0.426 4.545 4.120 -0.002 0.000 0.282 82 V C -0.038 175.865 176.094 -0.318 0.000 1.031 82 V CA -0.598 61.504 62.300 -0.330 0.000 0.881 82 V CB 1.815 33.299 31.823 -0.565 0.000 0.982 82 V HN 0.599 nan 8.190 nan 0.000 0.451 83 V N 5.798 125.488 119.914 -0.374 0.000 2.350 83 V HA 0.412 4.531 4.120 -0.002 0.000 0.276 83 V C -0.350 175.569 176.094 -0.290 0.000 1.028 83 V CA -0.383 61.735 62.300 -0.304 0.000 0.860 83 V CB 0.888 32.494 31.823 -0.362 0.000 0.990 83 V HN 0.626 nan 8.190 nan 0.000 0.453 84 F N 3.674 123.491 119.950 -0.221 0.000 2.420 84 F HA 0.498 5.024 4.527 -0.002 0.000 0.352 84 F C 0.614 176.329 175.800 -0.142 0.000 1.108 84 F CA -0.150 57.752 58.000 -0.163 0.000 1.162 84 F CB 0.853 39.742 39.000 -0.185 0.000 1.118 84 F HN 0.400 nan 8.300 nan 0.000 0.510 85 C N 2.323 121.593 119.300 -0.050 0.000 2.707 85 C HA 0.924 5.383 4.460 -0.002 0.000 0.313 85 C C 0.085 175.106 174.990 0.052 0.000 1.209 85 C CA -1.001 58.017 59.018 0.000 0.000 1.635 85 C CB 1.058 28.756 27.740 -0.069 0.000 2.206 85 C HN 0.942 nan 8.230 nan 0.000 0.485 86 A N 1.679 124.576 122.820 0.128 0.000 2.356 86 A HA 0.718 5.037 4.320 -0.002 0.000 0.323 86 A C -0.570 177.090 177.584 0.127 0.000 1.119 86 A CA -0.595 51.512 52.037 0.117 0.000 0.790 86 A CB 0.601 19.652 19.000 0.085 0.000 1.273 86 A HN 0.884 nan 8.150 nan 0.000 0.452 87 K N 0.392 120.779 120.400 -0.021 0.000 2.355 87 K HA 0.199 4.518 4.320 -0.002 0.000 0.270 87 K C 1.153 177.634 176.600 -0.199 0.000 1.003 87 K CA 0.690 56.810 56.287 -0.278 0.000 0.957 87 K CB 0.515 32.717 32.500 -0.496 0.000 0.939 87 K HN 0.825 nan 8.250 nan 0.000 0.482 88 T N -1.554 112.853 114.554 -0.245 0.000 3.067 88 T HA 0.193 4.542 4.350 -0.002 0.000 0.261 88 T C 0.447 175.076 174.700 -0.119 0.000 1.110 88 T CA 0.026 62.044 62.100 -0.137 0.000 1.113 88 T CB 0.246 69.040 68.868 -0.122 0.000 0.917 88 T HN 0.552 nan 8.240 nan 0.000 0.499 89 A N 0.778 123.497 122.820 -0.169 0.000 2.566 89 A HA 0.707 5.026 4.320 -0.002 0.000 0.297 89 A C -1.001 176.500 177.584 -0.139 0.000 1.059 89 A CA -0.967 51.001 52.037 -0.114 0.000 0.691 89 A CB 1.286 20.229 19.000 -0.095 0.000 1.282 89 A HN 0.229 nan 8.150 nan 0.000 0.401 90 M N 3.483 123.050 119.600 -0.055 0.000 2.201 90 M HA 0.327 4.806 4.480 -0.002 0.000 0.345 90 M C -0.608 175.701 176.300 0.014 0.000 1.352 90 M CA -0.974 54.316 55.300 -0.017 0.000 1.218 90 M CB -0.375 32.290 32.600 0.108 0.000 1.512 90 M HN 0.661 nan 8.290 nan 0.000 0.447 91 D N 2.268 122.672 120.400 0.007 0.000 2.225 91 D HA 0.170 4.809 4.640 -0.002 0.000 0.249 91 D C -0.006 176.362 176.300 0.114 0.000 1.052 91 D CA -0.396 53.632 54.000 0.046 0.000 0.909 91 D CB 0.770 41.586 40.800 0.026 0.000 1.186 91 D HN 0.453 nan 8.370 nan 0.000 0.431 92 D N 0.709 121.159 120.400 0.084 0.000 2.182 92 D HA -0.145 4.494 4.640 -0.002 0.000 0.201 92 D C 2.038 178.397 176.300 0.098 0.000 0.986 92 D CA 1.384 55.435 54.000 0.086 0.000 0.847 92 D CB 0.011 40.843 40.800 0.053 0.000 0.942 92 D HN 0.452 nan 8.370 nan 0.000 0.467 93 V N -2.467 117.510 119.914 0.106 0.000 2.626 93 V HA -0.135 3.984 4.120 -0.002 0.000 0.252 93 V C 2.118 178.284 176.094 0.119 0.000 1.067 93 V CA 0.967 63.324 62.300 0.095 0.000 1.081 93 V CB -0.924 30.954 31.823 0.092 0.000 0.686 93 V HN 0.114 nan 8.190 nan 0.000 0.468 94 W N 0.300 121.596 121.300 -0.007 0.000 2.453 94 W HA 0.260 4.919 4.660 -0.001 0.000 0.289 94 W C 2.267 178.782 176.519 -0.006 0.000 1.215 94 W CA 1.238 58.577 57.345 -0.010 0.000 1.297 94 W CB -0.039 29.406 29.460 -0.026 0.000 1.113 94 W HN 0.153 nan 8.180 nan 0.000 0.551 95 L N 0.368 121.720 121.223 0.215 0.000 2.083 95 L HA -0.238 4.101 4.340 -0.002 0.000 0.209 95 L C 2.478 179.376 176.870 0.046 0.000 1.083 95 L CA 1.594 56.515 54.840 0.134 0.000 0.752 95 L CB -0.828 41.313 42.059 0.136 0.000 0.899 95 L HN -0.071 nan 8.230 nan 0.000 0.433 96 K N 0.386 120.801 120.400 0.026 0.000 2.057 96 K HA -0.213 4.106 4.320 -0.002 0.000 0.206 96 K C 2.189 178.756 176.600 -0.056 0.000 1.050 96 K CA 1.120 57.403 56.287 -0.006 0.000 0.935 96 K CB -0.049 32.451 32.500 -0.000 0.000 0.715 96 K HN 0.063 nan 8.250 nan 0.000 0.439 97 L N 1.096 122.241 121.223 -0.129 0.000 2.042 97 L HA -0.166 4.173 4.340 -0.002 0.000 0.210 97 L C 2.036 178.770 176.870 -0.227 0.000 1.076 97 L CA 1.394 56.094 54.840 -0.233 0.000 0.749 97 L CB -0.331 41.450 42.059 -0.464 0.000 0.893 97 L HN 0.007 nan 8.230 nan 0.000 0.432 98 V N -1.396 118.387 119.914 -0.219 0.000 2.307 98 V HA -0.250 3.869 4.120 -0.002 0.000 0.245 98 V C 2.411 178.490 176.094 -0.024 0.000 1.045 98 V CA 1.600 63.812 62.300 -0.147 0.000 1.024 98 V CB -0.439 31.328 31.823 -0.094 0.000 0.651 98 V HN 0.341 nan 8.190 nan 0.000 0.449 99 V N 0.124 120.051 119.914 0.021 0.000 2.427 99 V HA -0.219 3.900 4.120 -0.002 0.000 0.248 99 V C 2.186 178.359 176.094 0.132 0.000 1.051 99 V CA 1.980 64.343 62.300 0.105 0.000 1.048 99 V CB -0.787 31.061 31.823 0.042 0.000 0.666 99 V HN 0.512 nan 8.190 nan 0.000 0.456 100 D N -0.279 120.146 120.400 0.043 0.000 2.178 100 D HA -0.162 4.477 4.640 -0.002 0.000 0.202 100 D C 2.196 178.514 176.300 0.030 0.000 0.974 100 D CA 1.214 55.236 54.000 0.037 0.000 0.841 100 D CB -0.144 40.651 40.800 -0.008 0.000 0.953 100 D HN 0.473 nan 8.370 nan 0.000 0.478 101 Q N 0.993 120.788 119.800 -0.008 0.000 2.083 101 Q HA -0.085 4.254 4.340 -0.002 0.000 0.198 101 Q C 1.759 177.750 176.000 -0.015 0.000 0.969 101 Q CA 1.280 57.065 55.803 -0.031 0.000 0.838 101 Q CB -0.005 28.685 28.738 -0.080 0.000 0.900 101 Q HN 0.266 nan 8.270 nan 0.000 0.436 102 E N -0.049 120.160 120.200 0.015 0.000 2.106 102 E HA -0.189 4.160 4.350 -0.002 0.000 0.192 102 E C 1.479 178.013 176.600 -0.110 0.000 0.984 102 E CA 1.223 57.584 56.400 -0.065 0.000 0.806 102 E CB -0.092 29.595 29.700 -0.022 0.000 0.750 102 E HN 0.459 nan 8.360 nan 0.000 0.458 103 D N 0.466 120.956 120.400 0.149 0.000 2.117 103 D HA -0.111 4.528 4.640 -0.002 0.000 0.197 103 D C 1.832 178.173 176.300 0.067 0.000 0.987 103 D CA 1.428 55.564 54.000 0.228 0.000 0.829 103 D CB -0.005 40.974 40.800 0.298 0.000 0.961 103 D HN 0.129 nan 8.370 nan 0.000 0.460 104 A N -0.053 122.788 122.820 0.035 0.000 2.014 104 A HA -0.088 4.231 4.320 -0.002 0.000 0.218 104 A C 1.650 179.227 177.584 -0.012 0.000 1.163 104 A CA 1.285 53.329 52.037 0.011 0.000 0.652 104 A CB -0.206 18.796 19.000 0.004 0.000 0.808 104 A HN 0.137 nan 8.150 nan 0.000 0.449 105 D N -0.650 119.728 120.400 -0.036 0.000 2.349 105 D HA 0.219 4.858 4.640 -0.002 0.000 0.224 105 D C 1.079 177.336 176.300 -0.070 0.000 1.029 105 D CA 1.072 55.044 54.000 -0.047 0.000 0.879 105 D CB -0.064 40.705 40.800 -0.051 0.000 0.906 105 D HN 0.551 nan 8.370 nan 0.000 0.528 106 G N 1.720 110.469 108.800 -0.085 0.000 2.341 106 G HA2 -0.322 3.637 3.960 -0.002 0.000 0.278 106 G HA3 -0.322 3.637 3.960 -0.002 0.000 0.278 106 G C 0.744 175.539 174.900 -0.176 0.000 1.111 106 G CA -0.235 44.810 45.100 -0.091 0.000 0.982 106 G HN 0.326 nan 8.290 nan 0.000 0.502 107 R N -1.231 119.040 120.500 -0.382 0.000 2.397 107 R HA 0.314 4.653 4.340 -0.002 0.000 0.241 107 R C -0.304 175.590 176.300 -0.675 0.000 0.914 107 R CA 0.227 55.980 56.100 -0.579 0.000 1.071 107 R CB 0.499 30.325 30.300 -0.789 0.000 1.116 107 R HN 0.322 nan 8.270 nan 0.000 0.524 108 F N -0.636 119.320 119.950 0.011 0.000 2.496 108 F HA 0.390 4.917 4.527 -0.001 0.000 0.341 108 F C 0.847 176.652 175.800 0.009 0.000 1.134 108 F CA -1.323 56.684 58.000 0.010 0.000 0.968 108 F CB 1.517 40.523 39.000 0.009 0.000 1.205 108 F HN -0.156 nan 8.300 nan 0.000 0.436 109 A N 1.654 124.575 122.820 0.169 0.000 2.015 109 A HA 0.110 4.429 4.320 -0.002 0.000 0.219 109 A C 1.038 178.677 177.584 0.091 0.000 1.163 109 A CA 1.632 53.728 52.037 0.097 0.000 0.646 109 A CB -0.515 18.526 19.000 0.068 0.000 0.806 109 A HN 0.678 nan 8.150 nan 0.000 0.448 110 T N -5.304 109.313 114.554 0.105 0.000 2.901 110 T HA 0.547 4.896 4.350 -0.002 0.000 0.293 110 T C -2.518 172.212 174.700 0.049 0.000 1.084 110 T CA -1.358 60.780 62.100 0.063 0.000 1.008 110 T CB 2.104 70.996 68.868 0.040 0.000 1.170 110 T HN -0.052 nan 8.240 nan 0.000 0.509 111 P HA 0.060 nan 4.420 nan 0.000 0.242 111 P C 0.830 178.098 177.300 -0.054 0.000 1.197 111 P CA 0.467 63.558 63.100 -0.015 0.000 0.765 111 P CB 0.388 32.084 31.700 -0.007 0.000 0.936 112 E N 0.586 120.764 120.200 -0.038 0.000 2.140 112 E HA 0.012 4.361 4.350 -0.002 0.000 0.191 112 E C 1.946 178.498 176.600 -0.080 0.000 0.973 112 E CA 0.714 57.085 56.400 -0.049 0.000 0.829 112 E CB -0.264 29.424 29.700 -0.020 0.000 0.781 112 E HN 0.068 nan 8.360 nan 0.000 0.466 113 A N 1.888 124.674 122.820 -0.057 0.000 1.902 113 A HA -0.189 4.130 4.320 -0.002 0.000 0.217 113 A C 2.211 179.565 177.584 -0.384 0.000 1.181 113 A CA 1.901 53.906 52.037 -0.054 0.000 0.623 113 A CB -0.479 18.606 19.000 0.140 0.000 0.818 113 A HN 0.202 nan 8.150 nan 0.000 0.443 114 K N -0.284 119.741 120.400 -0.626 0.000 2.057 114 K HA -0.080 4.239 4.320 -0.002 0.000 0.207 114 K C 2.096 178.328 176.600 -0.614 0.000 1.049 114 K CA 1.238 56.799 56.287 -1.210 0.000 0.931 114 K CB -0.326 31.790 32.500 -0.639 0.000 0.714 114 K HN 0.353 nan 8.250 nan 0.000 0.440 115 A N 0.950 123.581 122.820 -0.316 0.000 1.930 115 A HA -0.051 4.268 4.320 -0.002 0.000 0.217 115 A C 2.273 179.770 177.584 -0.145 0.000 1.175 115 A CA 1.673 53.603 52.037 -0.178 0.000 0.627 115 A CB -0.630 18.306 19.000 -0.107 0.000 0.815 115 A HN 0.481 nan 8.150 nan 0.000 0.443 116 A N -0.058 122.671 122.820 -0.152 0.000 1.969 116 A HA -0.155 4.164 4.320 -0.002 0.000 0.218 116 A C 1.903 179.451 177.584 -0.059 0.000 1.169 116 A CA 1.843 53.832 52.037 -0.079 0.000 0.635 116 A CB -0.654 18.317 19.000 -0.048 0.000 0.810 116 A HN 0.648 nan 8.150 nan 0.000 0.445 117 N N -0.213 118.399 118.700 -0.148 0.000 2.207 117 N HA -0.146 4.593 4.740 -0.002 0.000 0.182 117 N C 1.475 176.983 175.510 -0.004 0.000 1.020 117 N CA 1.525 54.547 53.050 -0.048 0.000 0.858 117 N CB -0.228 38.208 38.487 -0.086 0.000 0.991 117 N HN 0.484 nan 8.380 nan 0.000 0.427 118 D N -0.253 120.106 120.400 -0.069 0.000 2.144 118 D HA -0.188 4.451 4.640 -0.002 0.000 0.199 118 D C 1.853 178.181 176.300 0.046 0.000 0.984 118 D CA 1.002 54.999 54.000 -0.005 0.000 0.834 118 D CB 0.020 40.796 40.800 -0.040 0.000 0.955 118 D HN 0.084 nan 8.370 nan 0.000 0.465 119 K N 0.112 120.530 120.400 0.031 0.000 2.025 119 K HA 0.005 4.324 4.320 -0.002 0.000 0.207 119 K C 2.106 178.789 176.600 0.139 0.000 1.049 119 K CA 1.845 58.170 56.287 0.065 0.000 0.933 119 K CB -1.023 31.493 32.500 0.027 0.000 0.714 119 K HN 0.178 nan 8.250 nan 0.000 0.438 120 G N 0.530 109.416 108.800 0.144 0.000 2.440 120 G HA2 -0.314 3.645 3.960 -0.002 0.000 0.218 120 G HA3 -0.314 3.645 3.960 -0.002 0.000 0.218 120 G C 1.719 176.848 174.900 0.383 0.000 1.154 120 G CA 1.048 46.298 45.100 0.250 0.000 0.767 120 G HN 0.417 nan 8.290 nan 0.000 0.552 121 R N -0.036 120.624 120.500 0.266 0.000 2.115 121 R HA 0.021 4.360 4.340 -0.002 0.000 0.226 121 R C 2.397 178.872 176.300 0.292 0.000 1.100 121 R CA 1.218 57.486 56.100 0.281 0.000 0.980 121 R CB -0.124 30.290 30.300 0.191 0.000 0.875 121 R HN 0.134 nan 8.270 nan 0.000 0.445 122 K N -0.124 120.409 120.400 0.222 0.000 2.148 122 K HA -0.112 4.207 4.320 -0.002 0.000 0.204 122 K C 1.508 178.204 176.600 0.160 0.000 1.050 122 K CA 1.104 57.489 56.287 0.162 0.000 0.942 122 K CB -0.442 32.128 32.500 0.116 0.000 0.724 122 K HN 0.139 nan 8.250 nan 0.000 0.446 123 F N -0.089 119.908 119.950 0.078 0.000 2.051 123 F HA -0.159 4.367 4.527 -0.002 0.000 0.296 123 F C 1.587 177.306 175.800 -0.134 0.000 1.122 123 F CA 1.558 59.531 58.000 -0.046 0.000 1.201 123 F CB -0.524 38.429 39.000 -0.078 0.000 0.978 123 F HN -0.022 nan 8.300 nan 0.000 0.472 124 F N 0.401 120.230 119.950 -0.201 0.000 2.186 124 F HA -0.063 4.463 4.527 -0.001 0.000 0.299 124 F C 2.600 178.130 175.800 -0.450 0.000 1.090 124 F CA 1.128 58.899 58.000 -0.383 0.000 1.307 124 F CB -1.225 37.745 39.000 -0.049 0.000 1.019 124 F HN 0.094 nan 8.300 nan 0.000 0.489 125 A N -0.008 122.811 122.820 -0.002 0.000 1.908 125 A HA -0.202 4.117 4.320 -0.002 0.000 0.218 125 A C 1.927 179.443 177.584 -0.112 0.000 1.181 125 A CA 2.160 54.199 52.037 0.003 0.000 0.627 125 A CB -0.752 18.352 19.000 0.174 0.000 0.818 125 A HN 0.271 nan 8.150 nan 0.000 0.445 126 D N -1.058 119.250 120.400 -0.154 0.000 2.183 126 D HA -0.079 4.560 4.640 -0.002 0.000 0.203 126 D C 1.870 177.984 176.300 -0.310 0.000 0.969 126 D CA 1.060 54.950 54.000 -0.185 0.000 0.842 126 D CB -0.270 40.449 40.800 -0.135 0.000 0.957 126 D HN 0.520 nan 8.370 nan 0.000 0.484 127 M N 0.069 119.358 119.600 -0.517 0.000 2.159 127 M HA -0.181 4.298 4.480 -0.002 0.000 0.263 127 M C 1.741 177.677 176.300 -0.607 0.000 1.063 127 M CA 1.514 56.416 55.300 -0.663 0.000 1.110 127 M CB 0.092 32.080 32.600 -1.021 0.000 1.374 127 M HN 0.056 nan 8.290 nan 0.000 0.411 128 H N -1.500 117.303 119.070 -0.445 0.000 2.465 128 H HA 0.059 4.614 4.556 -0.002 0.000 0.289 128 H C 2.072 177.269 175.328 -0.218 0.000 1.022 128 H CA 0.950 56.791 56.048 -0.346 0.000 1.340 128 H CB -0.003 29.455 29.762 -0.508 0.000 1.437 128 H HN 0.366 nan 8.280 nan 0.000 0.539 129 R N 0.945 121.376 120.500 -0.115 0.000 2.062 129 R HA -0.011 4.328 4.340 -0.002 0.000 0.226 129 R C 2.075 178.197 176.300 -0.296 0.000 1.125 129 R CA 1.242 57.255 56.100 -0.145 0.000 0.966 129 R CB 0.333 30.580 30.300 -0.089 0.000 0.861 129 R HN 0.150 nan 8.270 nan 0.000 0.433 130 K N -0.948 119.303 120.400 -0.249 0.000 2.244 130 K HA 0.059 4.378 4.320 -0.002 0.000 0.200 130 K C 1.065 177.592 176.600 -0.122 0.000 1.052 130 K CA 0.987 57.131 56.287 -0.238 0.000 0.980 130 K CB 0.344 32.765 32.500 -0.132 0.000 0.838 130 K HN 0.049 nan 8.250 nan 0.000 0.481 131 D N 0.673 121.016 120.400 -0.095 0.000 2.320 131 D HA -0.026 4.613 4.640 -0.002 0.000 0.228 131 D C 1.604 177.962 176.300 0.097 0.000 0.978 131 D CA 0.796 54.791 54.000 -0.008 0.000 0.905 131 D CB -0.042 40.683 40.800 -0.125 0.000 1.051 131 D HN -0.100 nan 8.370 nan 0.000 0.471 132 L N 0.043 121.258 121.223 -0.012 0.000 2.313 132 L HA 0.088 4.427 4.340 -0.002 0.000 0.214 132 L C 0.240 177.216 176.870 0.177 0.000 1.119 132 L CA 0.812 55.669 54.840 0.030 0.000 0.809 132 L CB -0.784 41.232 42.059 -0.071 0.000 0.933 132 L HN 0.282 nan 8.230 nan 0.000 0.449 133 H N -0.208 118.843 119.070 -0.031 0.000 2.791 133 H HA -0.162 4.393 4.556 -0.002 0.000 0.302 133 H C -0.128 175.219 175.328 0.031 0.000 1.198 133 H CA 0.681 56.729 56.048 -0.001 0.000 1.145 133 H CB -1.196 28.561 29.762 -0.009 0.000 1.385 133 H HN 0.587 nan 8.280 nan 0.000 0.409 134 D N 0.103 120.585 120.400 0.137 0.000 2.740 134 D HA -0.013 4.626 4.640 -0.002 0.000 0.301 134 D C 1.048 177.450 176.300 0.169 0.000 1.408 134 D CA 0.181 54.270 54.000 0.147 0.000 0.808 134 D CB -0.125 40.772 40.800 0.162 0.000 1.128 134 D HN 0.398 nan 8.370 nan 0.000 0.465 135 D N 1.017 121.506 120.400 0.148 0.000 2.218 135 D HA -0.172 4.467 4.640 -0.002 0.000 0.204 135 D C 1.635 178.039 176.300 0.174 0.000 0.976 135 D CA 1.029 55.157 54.000 0.214 0.000 0.853 135 D CB -0.146 40.758 40.800 0.173 0.000 0.939 135 D HN 0.230 nan 8.370 nan 0.000 0.481 136 A N 1.091 123.970 122.820 0.098 0.000 1.898 136 A HA -0.153 4.166 4.320 -0.002 0.000 0.216 136 A C 2.207 179.831 177.584 0.066 0.000 1.181 136 A CA 1.238 53.308 52.037 0.056 0.000 0.620 136 A CB -0.306 18.718 19.000 0.039 0.000 0.819 136 A HN 0.091 nan 8.150 nan 0.000 0.442 137 E N -1.451 118.803 120.200 0.089 0.000 2.152 137 E HA -0.175 4.174 4.350 -0.002 0.000 0.192 137 E C 1.715 178.377 176.600 0.102 0.000 0.983 137 E CA 0.945 57.394 56.400 0.081 0.000 0.818 137 E CB -0.351 29.396 29.700 0.080 0.000 0.758 137 E HN 0.875 nan 8.360 nan 0.000 0.467 138 W N 1.576 122.810 121.300 -0.110 0.000 2.358 138 W HA -0.101 4.558 4.660 -0.002 0.000 0.303 138 W C 2.042 178.483 176.519 -0.129 0.000 1.208 138 W CA 1.456 58.668 57.345 -0.222 0.000 1.274 138 W CB -0.334 28.783 29.460 -0.572 0.000 1.138 138 W HN -0.056 nan 8.180 nan 0.000 0.515 139 M N 0.150 119.641 119.600 -0.182 0.000 2.229 139 M HA -0.088 4.391 4.480 -0.002 0.000 0.264 139 M C 2.270 178.498 176.300 -0.120 0.000 1.063 139 M CA 1.668 56.779 55.300 -0.316 0.000 1.114 139 M CB -0.824 31.649 32.600 -0.211 0.000 1.387 139 M HN 0.113 nan 8.290 nan 0.000 0.420 140 A N 0.725 123.542 122.820 -0.005 0.000 1.930 140 A HA -0.142 4.177 4.320 -0.002 0.000 0.217 140 A C 2.113 179.795 177.584 0.163 0.000 1.175 140 A CA 1.480 53.585 52.037 0.114 0.000 0.627 140 A CB -0.429 18.640 19.000 0.116 0.000 0.815 140 A HN 0.404 nan 8.150 nan 0.000 0.443 141 K N -0.495 119.933 120.400 0.046 0.000 2.057 141 K HA -0.162 4.157 4.320 -0.002 0.000 0.207 141 K C 2.224 178.875 176.600 0.085 0.000 1.049 141 K CA 1.453 57.771 56.287 0.051 0.000 0.931 141 K CB -0.141 32.370 32.500 0.019 0.000 0.714 141 K HN 0.443 nan 8.250 nan 0.000 0.440 142 Q N 0.370 120.162 119.800 -0.014 0.000 2.124 142 Q HA -0.103 4.236 4.340 -0.002 0.000 0.202 142 Q C 2.284 178.466 176.000 0.302 0.000 0.977 142 Q CA 1.076 56.918 55.803 0.065 0.000 0.850 142 Q CB -0.489 28.162 28.738 -0.144 0.000 0.901 142 Q HN 0.153 nan 8.270 nan 0.000 0.429 143 V N 0.199 120.290 119.914 0.295 0.000 2.358 143 V HA -0.243 3.876 4.120 -0.002 0.000 0.246 143 V C 1.952 178.102 176.094 0.094 0.000 1.047 143 V CA 1.531 64.012 62.300 0.301 0.000 1.035 143 V CB -0.743 31.227 31.823 0.246 0.000 0.658 143 V HN 0.218 nan 8.190 nan 0.000 0.452 144 Y N -0.392 119.916 120.300 0.013 0.000 2.274 144 Y HA -0.172 4.377 4.550 -0.002 0.000 0.290 144 Y C 2.240 178.113 175.900 -0.045 0.000 1.145 144 Y CA 1.617 59.683 58.100 -0.056 0.000 1.203 144 Y CB -0.246 38.199 38.460 -0.025 0.000 0.984 144 Y HN 0.160 nan 8.280 nan 0.000 0.533 145 L N -0.171 121.149 121.223 0.161 0.000 2.083 145 L HA -0.264 4.075 4.340 -0.002 0.000 0.209 145 L C 2.102 179.013 176.870 0.069 0.000 1.083 145 L CA 1.871 56.782 54.840 0.118 0.000 0.752 145 L CB -0.430 41.715 42.059 0.143 0.000 0.899 145 L HN 0.262 nan 8.230 nan 0.000 0.433 146 N N -1.151 117.586 118.700 0.061 0.000 2.084 146 N HA -0.204 4.535 4.740 -0.002 0.000 0.190 146 N C 1.760 177.220 175.510 -0.084 0.000 1.030 146 N CA 1.625 54.660 53.050 -0.025 0.000 0.849 146 N CB 0.016 38.415 38.487 -0.146 0.000 1.012 146 N HN 0.179 nan 8.380 nan 0.000 0.423 147 V N 0.321 120.023 119.914 -0.353 0.000 2.332 147 V HA -0.188 3.931 4.120 -0.002 0.000 0.248 147 V C 2.342 178.336 176.094 -0.168 0.000 1.055 147 V CA 2.075 64.021 62.300 -0.590 0.000 1.038 147 V CB -1.244 30.061 31.823 -0.864 0.000 0.651 147 V HN 0.547 nan 8.190 nan 0.000 0.450 148 G N -0.212 108.538 108.800 -0.084 0.000 2.421 148 G HA2 -0.355 3.604 3.960 -0.002 0.000 0.216 148 G HA3 -0.355 3.604 3.960 -0.002 0.000 0.216 148 G C 1.417 176.323 174.900 0.009 0.000 1.171 148 G CA 1.180 46.271 45.100 -0.015 0.000 0.775 148 G HN 0.586 nan 8.290 nan 0.000 0.543 149 N N -0.356 118.363 118.700 0.032 0.000 2.069 149 N HA -0.150 4.589 4.740 -0.002 0.000 0.191 149 N C 1.884 177.429 175.510 0.058 0.000 1.031 149 N CA 1.414 54.491 53.050 0.045 0.000 0.852 149 N CB -0.361 38.164 38.487 0.063 0.000 1.018 149 N HN 0.232 nan 8.380 nan 0.000 0.423 150 F N 0.907 120.817 119.950 -0.067 0.000 2.126 150 F HA -0.056 4.470 4.527 -0.002 0.000 0.299 150 F C 1.808 177.573 175.800 -0.059 0.000 1.096 150 F CA 1.253 59.222 58.000 -0.051 0.000 1.255 150 F CB -0.316 38.711 39.000 0.046 0.000 0.997 150 F HN 0.086 nan 8.300 nan 0.000 0.479 151 L N -0.659 120.538 121.223 -0.044 0.000 2.046 151 L HA -0.211 4.128 4.340 -0.002 0.000 0.208 151 L C 2.398 179.167 176.870 -0.168 0.000 1.077 151 L CA 1.031 55.789 54.840 -0.136 0.000 0.747 151 L CB -0.848 41.178 42.059 -0.056 0.000 0.896 151 L HN 0.259 nan 8.230 nan 0.000 0.432 152 L N 0.061 121.217 121.223 -0.111 0.000 2.109 152 L HA -0.008 4.331 4.340 -0.002 0.000 0.207 152 L C 2.330 179.122 176.870 -0.130 0.000 1.086 152 L CA 1.945 56.728 54.840 -0.095 0.000 0.760 152 L CB -0.993 41.035 42.059 -0.052 0.000 0.910 152 L HN 0.111 nan 8.230 nan 0.000 0.437 153 G N -0.550 108.155 108.800 -0.159 0.000 2.433 153 G HA2 -0.243 3.716 3.960 -0.002 0.000 0.216 153 G HA3 -0.243 3.716 3.960 -0.002 0.000 0.216 153 G C 1.599 176.347 174.900 -0.252 0.000 1.186 153 G CA 1.604 46.596 45.100 -0.181 0.000 0.779 153 G HN 0.470 nan 8.290 nan 0.000 0.543 154 V N -0.817 118.849 119.914 -0.414 0.000 2.490 154 V HA 0.087 4.206 4.120 -0.002 0.000 0.250 154 V C 2.901 178.843 176.094 -0.253 0.000 1.061 154 V CA 1.940 63.994 62.300 -0.410 0.000 1.064 154 V CB -1.013 30.438 31.823 -0.620 0.000 0.670 154 V HN 0.411 nan 8.190 nan 0.000 0.461 155 A N 0.738 123.433 122.820 -0.209 0.000 1.930 155 A HA 0.165 4.484 4.320 -0.002 0.000 0.217 155 A C 2.454 179.978 177.584 -0.099 0.000 1.175 155 A CA 1.969 53.926 52.037 -0.134 0.000 0.627 155 A CB -0.959 17.977 19.000 -0.107 0.000 0.815 155 A HN 0.982 nan 8.150 nan 0.000 0.443 156 A N -0.532 122.224 122.820 -0.107 0.000 2.067 156 A HA 0.108 4.427 4.320 -0.002 0.000 0.219 156 A C 1.850 179.388 177.584 -0.076 0.000 1.158 156 A CA 1.090 53.079 52.037 -0.079 0.000 0.661 156 A CB -0.437 18.517 19.000 -0.077 0.000 0.801 156 A HN 0.458 nan 8.150 nan 0.000 0.452 157 L N -1.099 120.062 121.223 -0.102 0.000 2.591 157 L HA 0.195 4.534 4.340 -0.002 0.000 0.228 157 L C 1.498 178.331 176.870 -0.062 0.000 1.133 157 L CA 0.476 55.263 54.840 -0.089 0.000 0.880 157 L CB -0.184 41.801 42.059 -0.123 0.000 1.033 157 L HN 0.550 nan 8.230 nan 0.000 0.450 158 G N 0.504 109.273 108.800 -0.053 0.000 2.160 158 G HA2 -0.240 3.719 3.960 -0.002 0.000 0.244 158 G HA3 -0.240 3.719 3.960 -0.002 0.000 0.244 158 G C -0.367 174.518 174.900 -0.024 0.000 1.022 158 G CA -0.260 44.836 45.100 -0.007 0.000 0.741 158 G HN 0.097 nan 8.290 nan 0.000 0.508 159 L N 0.681 121.830 121.223 -0.123 0.000 2.331 159 L HA 0.669 5.008 4.340 -0.002 0.000 0.275 159 L C -0.037 176.723 176.870 -0.183 0.000 1.022 159 L CA -1.112 53.582 54.840 -0.243 0.000 0.812 159 L CB 1.570 43.474 42.059 -0.258 0.000 1.257 159 L HN 0.093 nan 8.230 nan 0.000 0.435 160 D N 1.581 121.875 120.400 -0.176 0.000 2.229 160 D HA 0.768 5.407 4.640 -0.002 0.000 0.249 160 D C -0.557 175.755 176.300 0.019 0.000 1.027 160 D CA -0.026 53.916 54.000 -0.097 0.000 0.923 160 D CB 2.181 42.953 40.800 -0.046 0.000 1.174 160 D HN 0.652 nan 8.370 nan 0.000 0.443 161 A N 0.480 123.279 122.820 -0.034 0.000 2.557 161 A HA 0.688 5.007 4.320 -0.002 0.000 0.292 161 A C -1.696 175.922 177.584 0.056 0.000 1.139 161 A CA -0.664 51.446 52.037 0.121 0.000 0.665 161 A CB 1.819 20.826 19.000 0.011 0.000 1.285 161 A HN 0.384 nan 8.150 nan 0.000 0.433 162 V N 0.878 120.876 119.914 0.140 0.000 2.737 162 V HA 0.629 4.748 4.120 -0.002 0.000 0.298 162 V C -3.092 173.049 176.094 0.080 0.000 1.163 162 V CA -1.609 60.737 62.300 0.078 0.000 0.925 162 V CB 2.490 34.379 31.823 0.110 0.000 1.037 162 V HN 0.718 nan 8.190 nan 0.000 0.433 163 P HA 0.522 nan 4.420 nan 0.000 0.281 163 P C -0.902 176.431 177.300 0.055 0.000 1.252 163 P CA 0.040 63.150 63.100 0.017 0.000 0.778 163 P CB 0.646 32.338 31.700 -0.013 0.000 0.895 164 I N 2.678 123.278 120.570 0.050 0.000 2.447 164 I HA 0.256 4.425 4.170 -0.002 0.000 0.287 164 I C 0.977 177.212 176.117 0.196 0.000 1.023 164 I CA -0.240 61.129 61.300 0.114 0.000 1.083 164 I CB 2.288 40.343 38.000 0.092 0.000 1.245 164 I HN 0.336 nan 8.210 nan 0.000 0.434 165 E N 3.624 123.950 120.200 0.211 0.000 2.473 165 E HA 0.109 4.458 4.350 -0.002 0.000 0.204 165 E C 1.236 177.866 176.600 0.050 0.000 0.994 165 E CA -0.176 56.353 56.400 0.216 0.000 0.945 165 E CB 0.753 30.540 29.700 0.146 0.000 0.990 165 E HN 0.791 nan 8.360 nan 0.000 0.493 166 G N 2.025 110.865 108.800 0.068 0.000 2.985 166 G HA2 0.333 4.292 3.960 -0.002 0.000 0.282 166 G HA3 0.333 4.292 3.960 -0.002 0.000 0.282 166 G C -0.481 174.171 174.900 -0.413 0.000 0.791 166 G CA -0.021 44.950 45.100 -0.214 0.000 1.934 166 G HN 0.119 nan 8.290 nan 0.000 0.563 167 F N -0.971 118.387 119.950 -0.987 0.000 2.713 167 F HA 0.515 5.041 4.527 -0.001 0.000 0.311 167 F C -1.326 174.211 175.800 -0.438 0.000 1.141 167 F CA -1.807 55.863 58.000 -0.550 0.000 0.939 167 F CB 1.491 40.387 39.000 -0.173 0.000 1.325 167 F HN 0.037 nan 8.300 nan 0.000 0.453 168 D N 1.904 122.292 120.400 -0.021 0.000 2.393 168 D HA 0.376 5.015 4.640 -0.002 0.000 0.232 168 D C 0.998 177.310 176.300 0.019 0.000 1.192 168 D CA 0.469 54.474 54.000 0.008 0.000 0.882 168 D CB 1.805 42.723 40.800 0.195 0.000 1.038 168 D HN 0.835 nan 8.370 nan 0.000 0.499 169 A N 3.941 126.614 122.820 -0.246 0.000 1.933 169 A HA -0.117 4.202 4.320 -0.002 0.000 0.218 169 A C 2.095 179.742 177.584 0.106 0.000 1.175 169 A CA 1.781 53.813 52.037 -0.008 0.000 0.628 169 A CB -0.293 18.628 19.000 -0.131 0.000 0.814 169 A HN 0.617 nan 8.150 nan 0.000 0.444 170 A N -0.070 122.786 122.820 0.059 0.000 1.902 170 A HA -0.061 4.258 4.320 -0.002 0.000 0.217 170 A C 2.127 179.770 177.584 0.099 0.000 1.181 170 A CA 1.479 53.560 52.037 0.073 0.000 0.623 170 A CB -0.546 18.485 19.000 0.052 0.000 0.818 170 A HN 0.498 nan 8.150 nan 0.000 0.443 171 I N -0.753 119.887 120.570 0.116 0.000 2.202 171 I HA -0.227 3.942 4.170 -0.002 0.000 0.242 171 I C 2.525 178.736 176.117 0.157 0.000 1.091 171 I CA 1.195 62.569 61.300 0.123 0.000 1.368 171 I CB -0.279 37.802 38.000 0.135 0.000 1.058 171 I HN 0.354 nan 8.210 nan 0.000 0.410 172 L N 0.560 121.920 121.223 0.229 0.000 2.046 172 L HA -0.261 4.078 4.340 -0.002 0.000 0.208 172 L C 2.116 179.152 176.870 0.277 0.000 1.077 172 L CA 1.667 56.677 54.840 0.284 0.000 0.747 172 L CB -0.385 41.877 42.059 0.338 0.000 0.896 172 L HN 0.245 nan 8.230 nan 0.000 0.432 173 D N -0.015 120.514 120.400 0.215 0.000 2.123 173 D HA -0.187 4.452 4.640 -0.002 0.000 0.196 173 D C 2.152 178.539 176.300 0.145 0.000 0.992 173 D CA 1.513 55.617 54.000 0.175 0.000 0.833 173 D CB -0.066 40.811 40.800 0.129 0.000 0.954 173 D HN 0.451 nan 8.370 nan 0.000 0.455 174 A N 0.540 123.424 122.820 0.107 0.000 1.930 174 A HA -0.172 4.147 4.320 -0.002 0.000 0.217 174 A C 2.110 179.712 177.584 0.030 0.000 1.175 174 A CA 1.730 53.804 52.037 0.062 0.000 0.627 174 A CB -0.473 18.554 19.000 0.045 0.000 0.815 174 A HN 0.134 nan 8.150 nan 0.000 0.443 175 E N -0.367 119.847 120.200 0.024 0.000 2.058 175 E HA -0.149 4.200 4.350 -0.002 0.000 0.194 175 E C 0.938 177.366 176.600 -0.288 0.000 0.997 175 E CA 1.508 57.824 56.400 -0.140 0.000 0.801 175 E CB -0.400 29.198 29.700 -0.171 0.000 0.746 175 E HN 0.590 nan 8.360 nan 0.000 0.450 176 F N -0.476 119.484 119.950 0.016 0.000 2.660 176 F HA 0.345 4.871 4.527 -0.002 0.000 0.302 176 F C 1.303 177.107 175.800 0.007 0.000 1.103 176 F CA 0.297 58.301 58.000 0.007 0.000 1.340 176 F CB 0.550 39.551 39.000 0.001 0.000 1.048 176 F HN 0.157 nan 8.300 nan 0.000 0.551 177 G N 1.323 110.194 108.800 0.119 0.000 2.366 177 G HA2 -0.307 3.652 3.960 -0.002 0.000 0.299 177 G HA3 -0.307 3.652 3.960 -0.002 0.000 0.299 177 G C 0.998 175.955 174.900 0.094 0.000 1.020 177 G CA 0.514 45.662 45.100 0.081 0.000 1.026 177 G HN 0.501 nan 8.290 nan 0.000 0.512 178 L N -1.137 120.159 121.223 0.120 0.000 2.156 178 L HA -0.021 4.318 4.340 -0.002 0.000 0.208 178 L C 2.980 179.896 176.870 0.077 0.000 1.095 178 L CA 1.770 56.680 54.840 0.117 0.000 0.770 178 L CB -0.419 41.722 42.059 0.136 0.000 0.914 178 L HN 0.359 nan 8.230 nan 0.000 0.439 179 K N 0.517 120.947 120.400 0.051 0.000 2.020 179 K HA -0.214 4.105 4.320 -0.002 0.000 0.212 179 K C 1.972 178.560 176.600 -0.019 0.000 1.050 179 K CA 1.846 58.140 56.287 0.011 0.000 0.929 179 K CB -0.350 32.159 32.500 0.016 0.000 0.714 179 K HN 0.422 nan 8.250 nan 0.000 0.443 180 E N 1.801 121.998 120.200 -0.004 0.000 2.204 180 E HA -0.196 4.153 4.350 -0.002 0.000 0.194 180 E C 1.378 177.960 176.600 -0.029 0.000 0.989 180 E CA 1.241 57.632 56.400 -0.015 0.000 0.824 180 E CB -0.165 29.535 29.700 0.000 0.000 0.756 180 E HN 0.321 nan 8.360 nan 0.000 0.477 181 K N 0.147 120.541 120.400 -0.011 0.000 2.432 181 K HA 0.073 4.392 4.320 -0.002 0.000 0.196 181 K C 0.893 177.381 176.600 -0.187 0.000 1.038 181 K CA 0.561 56.846 56.287 -0.004 0.000 0.986 181 K CB 0.194 32.754 32.500 0.100 0.000 0.782 181 K HN 0.346 nan 8.250 nan 0.000 0.485 182 G N 0.706 109.352 108.800 -0.258 0.000 2.140 182 G HA2 -0.244 3.715 3.960 -0.002 0.000 0.211 182 G HA3 -0.244 3.715 3.960 -0.002 0.000 0.211 182 G C -0.575 173.847 174.900 -0.797 0.000 1.013 182 G CA -0.313 44.483 45.100 -0.507 0.000 0.705 182 G HN 0.240 nan 8.290 nan 0.000 0.508 183 Y N -0.981 119.251 120.300 -0.114 0.000 2.638 183 Y HA 0.769 5.318 4.550 -0.002 0.000 0.339 183 Y C 0.462 176.333 175.900 -0.047 0.000 1.084 183 Y CA -0.719 57.318 58.100 -0.106 0.000 1.068 183 Y CB 2.204 40.583 38.460 -0.136 0.000 1.294 183 Y HN 0.146 nan 8.280 nan 0.000 0.480 184 T N 0.620 115.273 114.554 0.164 0.000 2.952 184 T HA 0.341 4.690 4.350 -0.002 0.000 0.305 184 T C -0.988 173.798 174.700 0.143 0.000 1.064 184 T CA -1.178 60.997 62.100 0.124 0.000 1.008 184 T CB 1.297 70.218 68.868 0.088 0.000 1.078 184 T HN 0.628 nan 8.240 nan 0.000 0.459 185 S N 2.562 118.364 115.700 0.170 0.000 2.548 185 S HA 0.490 4.959 4.470 -0.002 0.000 0.277 185 S C 0.678 175.475 174.600 0.329 0.000 1.315 185 S CA -0.722 57.608 58.200 0.217 0.000 1.050 185 S CB 0.399 63.759 63.200 0.266 0.000 0.918 185 S HN 0.650 nan 8.310 nan 0.000 0.497 186 L N 2.223 123.628 121.223 0.304 0.000 2.586 186 L HA 0.384 4.723 4.340 -0.002 0.000 0.204 186 L C -0.493 176.594 176.870 0.362 0.000 1.053 186 L CA -0.028 55.002 54.840 0.318 0.000 0.856 186 L CB 0.270 42.455 42.059 0.210 0.000 1.192 186 L HN 0.505 nan 8.230 nan 0.000 0.484 187 V N 0.452 120.444 119.914 0.130 0.000 2.760 187 V HA 0.431 4.550 4.120 -0.002 0.000 0.309 187 V C -0.651 175.370 176.094 -0.122 0.000 1.077 187 V CA -0.712 61.580 62.300 -0.014 0.000 0.910 187 V CB 2.734 34.352 31.823 -0.341 0.000 1.008 187 V HN -0.196 nan 8.190 nan 0.000 0.424 188 V N 4.215 123.970 119.914 -0.264 0.000 2.459 188 V HA 0.578 4.697 4.120 -0.002 0.000 0.295 188 V C -0.450 175.596 176.094 -0.081 0.000 1.029 188 V CA -0.549 61.580 62.300 -0.285 0.000 0.874 188 V CB 1.943 33.445 31.823 -0.534 0.000 0.985 188 V HN 0.621 nan 8.190 nan 0.000 0.438 189 V N 6.939 126.856 119.914 0.004 0.000 2.385 189 V HA 0.340 4.459 4.120 -0.002 0.000 0.277 189 V C -2.615 173.504 176.094 0.043 0.000 1.012 189 V CA -1.681 60.673 62.300 0.089 0.000 0.832 189 V CB 1.701 33.699 31.823 0.291 0.000 1.028 189 V HN 0.715 nan 8.190 nan 0.000 0.436 190 P HA 0.275 nan 4.420 nan 0.000 0.276 190 P C -0.800 176.389 177.300 -0.186 0.000 1.230 190 P CA 0.100 63.061 63.100 -0.231 0.000 0.776 190 P CB 1.496 32.941 31.700 -0.424 0.000 0.888 191 V N 3.216 123.009 119.914 -0.201 0.000 2.709 191 V HA 0.919 5.038 4.120 -0.002 0.000 0.308 191 V C 0.022 176.048 176.094 -0.112 0.000 1.062 191 V CA 0.272 62.532 62.300 -0.068 0.000 0.901 191 V CB 1.428 33.249 31.823 -0.003 0.000 1.003 191 V HN 0.780 nan 8.190 nan 0.000 0.425 192 G N 5.182 113.996 108.800 0.022 0.000 2.609 192 G HA2 0.313 4.272 3.960 -0.002 0.000 0.082 192 G HA3 0.313 4.272 3.960 -0.002 0.000 0.082 192 G C -1.157 173.681 174.900 -0.103 0.000 1.075 192 G CA -0.421 44.684 45.100 0.009 0.000 1.172 192 G HN 0.805 nan 8.290 nan 0.000 0.532 193 H N 1.004 120.261 119.070 0.312 0.000 2.759 193 H HA 0.356 4.911 4.556 -0.002 0.000 0.354 193 H C -0.469 174.914 175.328 0.092 0.000 1.074 193 H CA -0.419 55.721 56.048 0.155 0.000 1.226 193 H CB 1.624 31.408 29.762 0.037 0.000 1.648 193 H HN 0.799 nan 8.280 nan 0.000 0.529 194 H N 1.205 120.283 119.070 0.013 0.000 2.771 194 H HA 0.214 4.769 4.556 -0.002 0.000 0.364 194 H C -0.235 175.082 175.328 -0.019 0.000 1.133 194 H CA -0.235 55.722 56.048 -0.152 0.000 1.423 194 H CB 0.859 30.526 29.762 -0.158 0.000 1.425 194 H HN 0.547 nan 8.280 nan 0.000 0.606 195 S N 1.118 116.782 115.700 -0.060 0.000 2.758 195 S HA 0.229 4.698 4.470 -0.002 0.000 0.292 195 S C 1.323 175.934 174.600 0.019 0.000 1.131 195 S CA -0.423 57.741 58.200 -0.059 0.000 0.997 195 S CB 1.113 64.319 63.200 0.011 0.000 1.111 195 S HN 0.437 nan 8.310 nan 0.000 0.552 196 V N 0.937 120.859 119.914 0.014 0.000 2.720 196 V HA -0.086 4.033 4.120 -0.002 0.000 0.256 196 V C 2.111 178.258 176.094 0.088 0.000 1.082 196 V CA 1.851 64.186 62.300 0.058 0.000 1.101 196 V CB -1.375 30.467 31.823 0.032 0.000 0.693 196 V HN 0.790 nan 8.190 nan 0.000 0.479 197 E N -0.029 120.219 120.200 0.081 0.000 2.418 197 E HA -0.087 4.262 4.350 -0.002 0.000 0.197 197 E C 0.932 177.609 176.600 0.129 0.000 1.026 197 E CA 0.334 56.800 56.400 0.109 0.000 0.862 197 E CB -0.406 29.349 29.700 0.092 0.000 0.799 197 E HN 0.552 nan 8.360 nan 0.000 0.518 198 D N 0.160 120.602 120.400 0.069 0.000 2.455 198 D HA -0.056 4.583 4.640 -0.002 0.000 0.234 198 D C 0.528 176.772 176.300 -0.093 0.000 1.224 198 D CA -0.330 53.624 54.000 -0.076 0.000 0.999 198 D CB -0.294 40.485 40.800 -0.035 0.000 1.072 198 D HN 0.081 nan 8.370 nan 0.000 0.514 199 F N 2.211 122.171 119.950 0.015 0.000 2.333 199 F HA -0.038 4.488 4.527 -0.001 0.000 0.300 199 F C 1.619 177.402 175.800 -0.028 0.000 1.083 199 F CA 0.266 58.266 58.000 0.001 0.000 1.395 199 F CB -0.753 38.260 39.000 0.021 0.000 1.056 199 F HN 0.190 nan 8.300 nan 0.000 0.529 200 N N 1.070 119.488 118.700 -0.469 0.000 2.457 200 N HA 0.013 4.752 4.740 -0.002 0.000 0.180 200 N C 1.827 177.131 175.510 -0.343 0.000 1.050 200 N CA 0.919 53.809 53.050 -0.267 0.000 0.906 200 N CB -0.279 38.041 38.487 -0.278 0.000 0.968 200 N HN 0.365 nan 8.380 nan 0.000 0.445 201 A N -0.724 121.796 122.820 -0.499 0.000 2.019 201 A HA -0.095 4.224 4.320 -0.002 0.000 0.219 201 A C 2.023 179.303 177.584 -0.506 0.000 1.164 201 A CA 2.013 53.510 52.037 -0.899 0.000 0.644 201 A CB -0.775 17.743 19.000 -0.803 0.000 0.805 201 A HN 0.493 nan 8.150 nan 0.000 0.449 202 T N -3.356 111.049 114.554 -0.249 0.000 3.023 202 T HA 0.476 4.825 4.350 -0.002 0.000 0.253 202 T C 0.446 175.096 174.700 -0.083 0.000 1.038 202 T CA -0.317 61.703 62.100 -0.134 0.000 0.962 202 T CB -0.274 68.560 68.868 -0.056 0.000 1.018 202 T HN 0.167 nan 8.240 nan 0.000 0.521 203 L N 2.209 123.388 121.223 -0.073 0.000 2.418 203 L HA 0.458 4.797 4.340 -0.002 0.000 0.265 203 L C -2.060 174.788 176.870 -0.037 0.000 1.143 203 L CA -2.334 52.495 54.840 -0.019 0.000 0.809 203 L CB 0.457 42.539 42.059 0.038 0.000 1.124 203 L HN 0.041 nan 8.230 nan 0.000 0.456 204 P HA 0.105 nan 4.420 nan 0.000 0.271 204 P C -0.991 176.307 177.300 -0.004 0.000 1.216 204 P CA -0.423 62.669 63.100 -0.013 0.000 0.776 204 P CB 0.531 32.229 31.700 -0.003 0.000 0.881 205 K N 1.505 121.901 120.400 -0.006 0.000 2.298 205 K HA 0.375 4.694 4.320 -0.002 0.000 0.280 205 K C -0.328 176.279 176.600 0.011 0.000 1.032 205 K CA -0.250 56.040 56.287 0.006 0.000 0.958 205 K CB 0.349 32.852 32.500 0.005 0.000 0.978 205 K HN 0.366 nan 8.250 nan 0.000 0.472 206 S N 3.619 119.330 115.700 0.018 0.000 2.502 206 S HA 0.580 5.049 4.470 -0.002 0.000 0.304 206 S C -1.314 173.298 174.600 0.019 0.000 1.097 206 S CA -0.896 57.315 58.200 0.018 0.000 1.045 206 S CB 0.697 63.911 63.200 0.022 0.000 1.019 206 S HN 0.611 nan 8.310 nan 0.000 0.481 207 R N 2.532 123.041 120.500 0.016 0.000 2.668 207 R HA 0.421 4.760 4.340 -0.002 0.000 0.272 207 R C -1.497 174.811 176.300 0.014 0.000 1.019 207 R CA -0.878 55.232 56.100 0.016 0.000 0.894 207 R CB 0.821 31.130 30.300 0.015 0.000 1.228 207 R HN 0.527 nan 8.270 nan 0.000 0.460 208 L N 3.776 125.007 121.223 0.015 0.000 2.483 208 L HA 0.223 4.562 4.340 -0.002 0.000 0.276 208 L C -1.470 175.407 176.870 0.012 0.000 1.213 208 L CA -0.885 53.963 54.840 0.013 0.000 0.843 208 L CB -0.401 41.666 42.059 0.014 0.000 1.107 208 L HN 0.429 nan 8.230 nan 0.000 0.487 209 P HA 0.065 nan 4.420 nan 0.000 0.272 209 P C -0.200 177.106 177.300 0.010 0.000 1.223 209 P CA -0.391 62.715 63.100 0.010 0.000 0.784 209 P CB 0.600 32.305 31.700 0.009 0.000 0.923 210 Q N 1.057 120.863 119.800 0.010 0.000 2.224 210 Q HA -0.166 4.173 4.340 -0.002 0.000 0.203 210 Q C 1.586 177.592 176.000 0.011 0.000 0.970 210 Q CA 1.596 57.405 55.803 0.011 0.000 0.865 210 Q CB -0.384 28.360 28.738 0.010 0.000 0.922 210 Q HN 0.593 nan 8.270 nan 0.000 0.445 211 N N 0.349 119.054 118.700 0.009 0.000 2.453 211 N HA -0.134 4.605 4.740 -0.002 0.000 0.183 211 N C 1.233 176.749 175.510 0.010 0.000 1.041 211 N CA 1.150 54.205 53.050 0.009 0.000 0.900 211 N CB -0.199 38.293 38.487 0.008 0.000 0.961 211 N HN 0.297 nan 8.380 nan 0.000 0.443 212 I N -0.326 120.250 120.570 0.010 0.000 2.810 212 I HA -0.042 4.127 4.170 -0.002 0.000 0.262 212 I C 1.637 177.761 176.117 0.012 0.000 1.131 212 I CA 1.256 62.562 61.300 0.010 0.000 1.453 212 I CB -0.071 37.935 38.000 0.010 0.000 1.161 212 I HN 0.314 nan 8.210 nan 0.000 0.444 213 T N -1.540 113.021 114.554 0.013 0.000 3.044 213 T HA 0.242 4.591 4.350 -0.002 0.000 0.250 213 T C 0.346 175.055 174.700 0.015 0.000 1.081 213 T CA 0.009 62.118 62.100 0.014 0.000 1.040 213 T CB 0.148 69.025 68.868 0.015 0.000 0.962 213 T HN 0.062 nan 8.240 nan 0.000 0.506 214 L N 1.522 122.754 121.223 0.014 0.000 2.385 214 L HA 0.603 4.942 4.340 -0.002 0.000 0.273 214 L C -1.309 175.569 176.870 0.014 0.000 0.990 214 L CA -0.430 54.419 54.840 0.015 0.000 0.821 214 L CB 2.330 44.397 42.059 0.015 0.000 1.279 214 L HN -0.005 nan 8.230 nan 0.000 0.412 215 T N 3.174 117.737 114.554 0.015 0.000 2.779 215 T HA 0.378 4.727 4.350 -0.002 0.000 0.280 215 T C -0.793 173.916 174.700 0.015 0.000 0.987 215 T CA -0.488 61.621 62.100 0.014 0.000 0.966 215 T CB 1.247 70.124 68.868 0.015 0.000 0.933 215 T HN 0.504 nan 8.240 nan 0.000 0.442 216 E N 2.199 122.407 120.200 0.013 0.000 2.156 216 E HA 0.562 4.911 4.350 -0.002 0.000 0.279 216 E C -0.100 176.507 176.600 0.013 0.000 0.965 216 E CA -0.723 55.685 56.400 0.013 0.000 0.789 216 E CB 1.496 31.203 29.700 0.012 0.000 1.098 216 E HN 0.492 nan 8.360 nan 0.000 0.397 217 V N 0.000 119.922 119.914 0.014 0.000 2.409 217 V HA 0.000 4.119 4.120 -0.002 0.000 0.244 217 V CA 0.000 62.308 62.300 0.013 0.000 1.235 217 V CB 0.000 31.832 31.823 0.014 0.000 1.184 217 V HN 0.000 nan 8.190 nan 0.000 0.556