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 1xpm_1_D DATA FIRST_RESID 2 DATA SEQUENCE AIGIDKINFY VPKYYVDMAK LAEARQVDPN KFLIGIGQTE MAVSPVNQDI DATA SEQUENCE VSMGANAAKD IITDEDKKKI GMVIVATESA VDAAKAAAVQ IHNLLGIQPF DATA SEQUENCE ARCFEMKEAC YAATPAIQLA KDYLATRPNE KVLVIATDTA RYGLNSGGEP DATA SEQUENCE TQGAGAVAMV IAHNPSILAL NEDAVAYTED VYDFWRPTGH KYPLVDGALS DATA SEQUENCE KDAYIRSFQQ SWNEYAKRQG KSLADFASLC FHVPFTKMGK KALESIIDNA DATA SEQUENCE DETTQERLRS GYEDAVDYNR YVGNIYTGSL YLSLISLLEN RDLQAGETIG DATA SEQUENCE LFSYGSGSVG EFYSATLVEG YKDHLDQAAH KALLNNRTEV SVDAYETFFK DATA SEQUENCE RFDDVEFDEE QDAVHEDRHI FYLSNIENNV REYHRPELE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.591 177.584 0.012 0.000 1.274 2 A CA 0.000 52.065 52.037 0.047 0.000 0.836 2 A CB 0.000 19.027 19.000 0.045 0.000 0.831 3 I N 1.101 121.648 120.570 -0.038 0.000 2.619 3 I HA 0.777 4.946 4.170 -0.000 0.000 0.292 3 I C 0.604 176.685 176.117 -0.059 0.000 1.100 3 I CA -0.085 61.142 61.300 -0.123 0.000 1.043 3 I CB 2.509 40.372 38.000 -0.227 0.000 1.239 3 I HN 1.273 nan 8.210 nan 0.000 0.420 4 G N 5.117 113.885 108.800 -0.053 0.000 2.393 4 G HA2 0.375 4.335 3.960 -0.000 0.000 0.264 4 G HA3 0.375 4.335 3.960 -0.000 0.000 0.264 4 G C -1.384 173.509 174.900 -0.012 0.000 1.221 4 G CA -0.816 44.273 45.100 -0.019 0.000 0.912 4 G HN 0.398 nan 8.290 nan 0.000 0.483 5 I N 1.546 122.124 120.570 0.014 0.000 2.363 5 I HA 0.187 4.357 4.170 -0.000 0.000 0.292 5 I C 0.767 176.898 176.117 0.024 0.000 1.075 5 I CA 0.092 61.405 61.300 0.022 0.000 1.333 5 I CB 1.414 39.446 38.000 0.053 0.000 1.415 5 I HN 0.620 nan 8.210 nan 0.000 0.502 6 D N 5.200 125.609 120.400 0.014 0.000 2.277 6 D HA 0.058 4.698 4.640 -0.000 0.000 0.209 6 D C 0.179 176.495 176.300 0.026 0.000 0.970 6 D CA 1.245 55.245 54.000 0.000 0.000 0.874 6 D CB 0.578 41.375 40.800 -0.005 0.000 0.982 6 D HN 0.184 nan 8.370 nan 0.000 0.504 7 K N 0.033 120.465 120.400 0.052 0.000 2.532 7 K HA 0.484 4.804 4.320 -0.000 0.000 0.265 7 K C -1.279 175.381 176.600 0.099 0.000 0.948 7 K CA -0.736 55.604 56.287 0.088 0.000 0.842 7 K CB 2.607 35.153 32.500 0.077 0.000 1.392 7 K HN 0.096 nan 8.250 nan 0.000 0.436 8 I N 1.098 121.755 120.570 0.146 0.000 2.775 8 I HA 0.448 4.617 4.170 -0.000 0.000 0.295 8 I C -1.821 174.441 176.117 0.241 0.000 1.287 8 I CA -0.352 61.048 61.300 0.166 0.000 1.029 8 I CB 2.281 40.384 38.000 0.173 0.000 1.282 8 I HN 0.724 nan 8.210 nan 0.000 0.426 9 N N 4.709 123.553 118.700 0.239 0.000 2.823 9 N HA 0.665 5.405 4.740 -0.000 0.000 0.251 9 N C -1.852 173.835 175.510 0.296 0.000 1.392 9 N CA -0.439 52.798 53.050 0.313 0.000 0.864 9 N CB 1.742 40.380 38.487 0.252 0.000 1.481 9 N HN 0.488 nan 8.380 nan 0.000 0.508 10 F N -0.491 119.489 119.950 0.051 0.000 2.664 10 F HA 0.768 5.294 4.527 -0.000 0.000 0.317 10 F C -1.869 174.008 175.800 0.128 0.000 1.108 10 F CA -0.960 57.067 58.000 0.044 0.000 0.957 10 F CB 1.141 40.112 39.000 -0.047 0.000 1.365 10 F HN 0.440 nan 8.300 nan 0.000 0.475 11 Y N 2.046 122.382 120.300 0.060 0.000 2.504 11 Y HA 0.707 5.257 4.550 -0.000 0.000 0.344 11 Y C -1.662 174.307 175.900 0.115 0.000 1.023 11 Y CA -1.184 56.889 58.100 -0.044 0.000 1.020 11 Y CB 2.026 40.492 38.460 0.011 0.000 1.282 11 Y HN 0.870 nan 8.280 nan 0.000 0.454 12 V N 3.297 122.748 119.914 -0.772 0.000 3.007 12 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 12 V C -2.855 172.745 176.094 -0.824 0.000 1.120 12 V CA -2.571 59.445 62.300 -0.473 0.000 0.980 12 V CB 1.765 33.513 31.823 -0.126 0.000 1.033 12 V HN 0.693 nan 8.190 nan 0.000 0.429 13 P HA 0.161 nan 4.420 nan 0.000 0.271 13 P C 0.124 177.271 177.300 -0.255 0.000 1.233 13 P CA -0.249 62.713 63.100 -0.230 0.000 0.789 13 P CB 0.639 32.303 31.700 -0.059 0.000 0.951 14 K N -0.095 120.122 120.400 -0.304 0.000 2.525 14 K HA 0.007 4.327 4.320 -0.000 0.000 0.192 14 K C -0.353 175.988 176.600 -0.432 0.000 1.029 14 K CA 0.576 56.627 56.287 -0.393 0.000 1.029 14 K CB -0.385 31.818 32.500 -0.496 0.000 0.814 14 K HN 0.324 nan 8.250 nan 0.000 0.503 15 Y N 0.576 120.849 120.300 -0.045 0.000 2.524 15 Y HA 0.415 4.965 4.550 -0.000 0.000 0.344 15 Y C -0.493 175.431 175.900 0.040 0.000 1.012 15 Y CA -1.728 56.334 58.100 -0.063 0.000 1.068 15 Y CB 1.450 39.770 38.460 -0.233 0.000 1.249 15 Y HN 0.113 nan 8.280 nan 0.000 0.468 16 Y N -1.186 119.193 120.300 0.131 0.000 2.609 16 Y HA 0.762 5.311 4.550 -0.000 0.000 0.336 16 Y C -2.216 173.705 175.900 0.034 0.000 1.129 16 Y CA -1.548 56.580 58.100 0.046 0.000 1.040 16 Y CB 0.973 39.450 38.460 0.029 0.000 1.310 16 Y HN 0.510 nan 8.280 nan 0.000 0.460 17 V N 2.575 122.524 119.914 0.059 0.000 2.555 17 V HA 0.358 4.478 4.120 -0.000 0.000 0.302 17 V C -0.778 175.379 176.094 0.106 0.000 1.038 17 V CA -0.591 61.678 62.300 -0.052 0.000 0.887 17 V CB 1.549 33.252 31.823 -0.200 0.000 0.991 17 V HN 0.978 nan 8.190 nan 0.000 0.434 18 D N 6.042 126.504 120.400 0.102 0.000 2.383 18 D HA 0.063 4.703 4.640 -0.000 0.000 0.252 18 D C 1.056 177.409 176.300 0.088 0.000 1.166 18 D CA -0.402 53.694 54.000 0.159 0.000 0.879 18 D CB 1.439 42.322 40.800 0.138 0.000 1.164 18 D HN 0.508 nan 8.370 nan 0.000 0.462 19 M N 3.493 123.149 119.600 0.095 0.000 2.213 19 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 19 M C 2.027 178.440 176.300 0.189 0.000 1.062 19 M CA 0.905 56.280 55.300 0.125 0.000 1.105 19 M CB -1.349 31.312 32.600 0.102 0.000 1.385 19 M HN 0.566 nan 8.290 nan 0.000 0.417 20 A N 0.132 123.018 122.820 0.109 0.000 1.898 20 A HA -0.145 4.175 4.320 -0.000 0.000 0.216 20 A C 2.273 179.879 177.584 0.036 0.000 1.181 20 A CA 1.296 53.366 52.037 0.055 0.000 0.620 20 A CB -0.354 18.668 19.000 0.038 0.000 0.819 20 A HN 0.308 nan 8.150 nan 0.000 0.442 21 K N -0.642 119.788 120.400 0.050 0.000 2.057 21 K HA -0.103 4.217 4.320 -0.000 0.000 0.207 21 K C 1.894 178.520 176.600 0.043 0.000 1.049 21 K CA 1.228 57.536 56.287 0.034 0.000 0.931 21 K CB -0.727 31.792 32.500 0.031 0.000 0.714 21 K HN 0.446 nan 8.250 nan 0.000 0.440 22 L N 1.207 122.474 121.223 0.074 0.000 2.083 22 L HA -0.088 4.252 4.340 -0.000 0.000 0.209 22 L C 2.208 179.178 176.870 0.166 0.000 1.083 22 L CA 1.756 56.664 54.840 0.113 0.000 0.752 22 L CB -0.692 41.425 42.059 0.097 0.000 0.899 22 L HN 0.134 nan 8.230 nan 0.000 0.433 23 A N -0.671 122.211 122.820 0.102 0.000 1.877 23 A HA -0.238 4.082 4.320 -0.000 0.000 0.216 23 A C 2.151 179.640 177.584 -0.158 0.000 1.186 23 A CA 1.869 53.747 52.037 -0.266 0.000 0.620 23 A CB -0.652 18.045 19.000 -0.505 0.000 0.822 23 A HN 0.607 nan 8.150 nan 0.000 0.443 24 E N -0.336 119.817 120.200 -0.079 0.000 2.110 24 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 24 E C 2.105 178.687 176.600 -0.029 0.000 0.988 24 E CA 0.942 57.309 56.400 -0.055 0.000 0.804 24 E CB -0.253 29.429 29.700 -0.030 0.000 0.745 24 E HN 0.630 nan 8.360 nan 0.000 0.458 25 A N 0.836 123.656 122.820 -0.000 0.000 2.119 25 A HA -0.020 4.300 4.320 -0.000 0.000 0.216 25 A C 1.748 179.341 177.584 0.015 0.000 1.152 25 A CA 0.547 52.594 52.037 0.017 0.000 0.708 25 A CB 0.147 19.174 19.000 0.046 0.000 0.805 25 A HN -0.035 nan 8.150 nan 0.000 0.460 26 R N -0.732 119.774 120.500 0.010 0.000 2.393 26 R HA 0.124 4.464 4.340 -0.000 0.000 0.244 26 R C -0.117 176.163 176.300 -0.034 0.000 0.920 26 R CA 0.445 56.553 56.100 0.012 0.000 1.076 26 R CB -0.195 30.153 30.300 0.081 0.000 1.119 26 R HN 0.464 nan 8.270 nan 0.000 0.524 27 Q N -1.009 118.758 119.800 -0.055 0.000 2.470 27 Q HA -0.105 4.235 4.340 -0.000 0.000 0.294 27 Q C -0.024 175.914 176.000 -0.104 0.000 1.356 27 Q CA 0.928 56.691 55.803 -0.067 0.000 0.805 27 Q CB -3.074 25.639 28.738 -0.042 0.000 1.157 27 Q HN 0.466 nan 8.270 nan 0.000 0.431 28 V N -4.145 115.665 119.914 -0.174 0.000 3.114 28 V HA 0.823 4.943 4.120 -0.000 0.000 0.308 28 V C -0.179 175.749 176.094 -0.277 0.000 1.168 28 V CA -1.078 61.080 62.300 -0.236 0.000 1.015 28 V CB 2.430 34.048 31.823 -0.341 0.000 1.050 28 V HN 0.274 nan 8.190 nan 0.000 0.433 29 D N 2.768 123.028 120.400 -0.232 0.000 2.450 29 D HA 0.275 4.915 4.640 -0.000 0.000 0.247 29 D C -1.604 174.535 176.300 -0.268 0.000 1.162 29 D CA -1.407 52.477 54.000 -0.193 0.000 0.879 29 D CB 1.849 42.572 40.800 -0.129 0.000 1.163 29 D HN 0.388 nan 8.370 nan 0.000 0.472 30 P HA -0.151 nan 4.420 nan 0.000 0.217 30 P C 0.862 178.089 177.300 -0.121 0.000 1.151 30 P CA 0.975 63.968 63.100 -0.179 0.000 0.849 30 P CB 0.206 31.857 31.700 -0.081 0.000 0.787 31 N N -0.621 118.028 118.700 -0.085 0.000 2.443 31 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 31 N C 1.580 177.075 175.510 -0.026 0.000 1.037 31 N CA 0.831 53.859 53.050 -0.036 0.000 0.896 31 N CB -0.341 38.129 38.487 -0.029 0.000 0.959 31 N HN 0.313 nan 8.380 nan 0.000 0.442 32 K N -0.036 120.308 120.400 -0.094 0.000 2.097 32 K HA -0.088 4.232 4.320 -0.000 0.000 0.206 32 K C 1.232 177.922 176.600 0.148 0.000 1.049 32 K CA 1.049 57.308 56.287 -0.046 0.000 0.933 32 K CB 0.022 32.412 32.500 -0.183 0.000 0.717 32 K HN -0.056 nan 8.250 nan 0.000 0.442 33 F N 1.019 120.927 119.950 -0.069 0.000 2.220 33 F HA 0.053 4.580 4.527 -0.000 0.000 0.290 33 F C 2.068 177.828 175.800 -0.068 0.000 1.080 33 F CA 0.436 58.384 58.000 -0.087 0.000 1.318 33 F CB -0.942 38.005 39.000 -0.089 0.000 1.063 33 F HN -0.072 nan 8.300 nan 0.000 0.498 34 L N -0.581 120.732 121.223 0.150 0.000 2.046 34 L HA -0.218 4.121 4.340 -0.000 0.000 0.208 34 L C 2.142 179.037 176.870 0.042 0.000 1.077 34 L CA 1.022 55.900 54.840 0.064 0.000 0.747 34 L CB -0.373 41.710 42.059 0.040 0.000 0.896 34 L HN 0.080 nan 8.230 nan 0.000 0.432 35 I N -1.361 119.238 120.570 0.049 0.000 3.136 35 I HA 0.089 4.259 4.170 -0.000 0.000 0.262 35 I C 2.580 178.736 176.117 0.064 0.000 1.132 35 I CA 1.113 62.440 61.300 0.045 0.000 1.450 35 I CB -1.823 36.195 38.000 0.030 0.000 1.315 35 I HN 0.105 nan 8.210 nan 0.000 0.460 36 G N 2.275 111.114 108.800 0.065 0.000 2.514 36 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.217 36 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.217 36 G C 1.687 176.647 174.900 0.100 0.000 1.198 36 G CA 1.053 46.197 45.100 0.075 0.000 0.780 36 G HN 0.338 nan 8.290 nan 0.000 0.565 37 I N 0.283 120.894 120.570 0.068 0.000 2.703 37 I HA 0.211 4.381 4.170 -0.000 0.000 0.259 37 I C 1.900 178.112 176.117 0.158 0.000 1.151 37 I CA 0.639 61.946 61.300 0.011 0.000 1.470 37 I CB 0.023 37.849 38.000 -0.289 0.000 1.112 37 I HN 0.386 nan 8.210 nan 0.000 0.437 38 G N 1.824 110.675 108.800 0.084 0.000 2.204 38 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.244 38 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.244 38 G C -0.164 174.726 174.900 -0.016 0.000 1.062 38 G CA -0.344 44.788 45.100 0.055 0.000 0.798 38 G HN 0.283 nan 8.290 nan 0.000 0.496 39 Q N -0.891 118.882 119.800 -0.045 0.000 2.365 39 Q HA 0.687 5.027 4.340 -0.000 0.000 0.269 39 Q C 0.695 176.634 176.000 -0.101 0.000 1.061 39 Q CA -0.157 55.579 55.803 -0.111 0.000 0.816 39 Q CB 1.886 30.546 28.738 -0.130 0.000 1.325 39 Q HN 0.188 nan 8.270 nan 0.000 0.446 40 T N 0.001 114.452 114.554 -0.171 0.000 3.056 40 T HA 0.173 4.523 4.350 -0.000 0.000 0.243 40 T C -0.301 174.394 174.700 -0.009 0.000 0.995 40 T CA 0.357 62.398 62.100 -0.099 0.000 1.091 40 T CB 0.651 69.405 68.868 -0.190 0.000 0.990 40 T HN 0.390 nan 8.240 nan 0.000 0.464 41 E N 0.800 120.981 120.200 -0.030 0.000 2.292 41 E HA 0.472 4.822 4.350 -0.000 0.000 0.272 41 E C -1.342 175.269 176.600 0.018 0.000 0.881 41 E CA -0.385 56.048 56.400 0.056 0.000 0.754 41 E CB 2.671 32.367 29.700 -0.008 0.000 1.201 41 E HN 0.142 nan 8.360 nan 0.000 0.425 42 M N 2.555 122.180 119.600 0.041 0.000 2.129 42 M HA 0.528 5.008 4.480 -0.000 0.000 0.348 42 M C -0.723 175.603 176.300 0.043 0.000 1.116 42 M CA -0.463 54.824 55.300 -0.022 0.000 1.022 42 M CB 0.944 33.462 32.600 -0.136 0.000 1.599 42 M HN 0.700 nan 8.290 nan 0.000 0.449 43 A N 4.741 127.579 122.820 0.030 0.000 2.511 43 A HA 0.482 4.802 4.320 -0.000 0.000 0.242 43 A C -0.646 176.961 177.584 0.040 0.000 1.069 43 A CA -0.312 51.754 52.037 0.049 0.000 0.763 43 A CB 0.104 19.106 19.000 0.004 0.000 1.001 43 A HN 0.709 nan 8.150 nan 0.000 0.498 44 V N 2.662 122.611 119.914 0.060 0.000 2.495 44 V HA 0.328 4.448 4.120 -0.000 0.000 0.298 44 V C 0.277 176.354 176.094 -0.029 0.000 1.031 44 V CA -0.483 61.852 62.300 0.058 0.000 0.871 44 V CB 1.926 33.798 31.823 0.082 0.000 0.988 44 V HN 0.882 nan 8.190 nan 0.000 0.432 45 S N 7.343 122.995 115.700 -0.079 0.000 2.439 45 S HA 0.409 4.879 4.470 -0.000 0.000 0.282 45 S C -2.222 172.382 174.600 0.006 0.000 1.170 45 S CA -0.746 57.393 58.200 -0.101 0.000 1.054 45 S CB 0.977 63.927 63.200 -0.416 0.000 0.956 45 S HN 0.647 nan 8.310 nan 0.000 0.490 46 P HA 0.217 nan 4.420 nan 0.000 0.279 46 P C 0.758 178.272 177.300 0.357 0.000 1.252 46 P CA -0.544 62.650 63.100 0.156 0.000 0.811 46 P CB 0.889 32.698 31.700 0.182 0.000 1.035 47 V N 1.124 121.231 119.914 0.320 0.000 2.594 47 V HA -0.201 3.919 4.120 -0.000 0.000 0.253 47 V C 2.127 178.255 176.094 0.057 0.000 1.069 47 V CA 2.179 64.525 62.300 0.078 0.000 1.082 47 V CB -1.489 30.248 31.823 -0.144 0.000 0.680 47 V HN 0.704 nan 8.190 nan 0.000 0.469 48 N N -0.021 118.794 118.700 0.191 0.000 2.515 48 N HA -0.083 4.657 4.740 -0.000 0.000 0.191 48 N C 0.401 176.100 175.510 0.316 0.000 1.182 48 N CA 0.381 53.594 53.050 0.271 0.000 0.879 48 N CB -0.004 38.587 38.487 0.173 0.000 0.984 48 N HN 0.383 nan 8.380 nan 0.000 0.453 49 Q N 1.669 121.653 119.800 0.307 0.000 2.401 49 Q HA 0.211 4.551 4.340 -0.000 0.000 0.260 49 Q C -0.951 175.277 176.000 0.380 0.000 1.034 49 Q CA -0.452 55.560 55.803 0.349 0.000 0.737 49 Q CB 1.656 30.595 28.738 0.334 0.000 1.227 49 Q HN 0.465 nan 8.270 nan 0.000 0.488 50 D N 0.111 120.713 120.400 0.337 0.000 2.569 50 D HA 0.208 4.848 4.640 -0.000 0.000 0.266 50 D C 1.398 177.857 176.300 0.265 0.000 1.164 50 D CA -0.765 53.420 54.000 0.307 0.000 1.071 50 D CB 0.640 41.579 40.800 0.231 0.000 1.183 50 D HN 0.421 nan 8.370 nan 0.000 0.613 51 I N -1.775 118.926 120.570 0.217 0.000 2.454 51 I HA -0.163 4.007 4.170 -0.000 0.000 0.254 51 I C 1.581 177.746 176.117 0.080 0.000 1.156 51 I CA 0.684 62.075 61.300 0.152 0.000 1.433 51 I CB -0.355 37.722 38.000 0.128 0.000 1.082 51 I HN 0.108 nan 8.210 nan 0.000 0.432 52 V N 2.021 121.973 119.914 0.063 0.000 2.283 52 V HA -0.229 3.891 4.120 -0.000 0.000 0.243 52 V C 3.015 179.000 176.094 -0.182 0.000 1.039 52 V CA 2.269 64.502 62.300 -0.112 0.000 1.016 52 V CB -0.722 30.959 31.823 -0.237 0.000 0.650 52 V HN 0.735 nan 8.190 nan 0.000 0.449 53 S N -0.304 115.389 115.700 -0.010 0.000 2.383 53 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 53 S C 1.996 176.592 174.600 -0.005 0.000 1.026 53 S CA 1.623 59.842 58.200 0.032 0.000 0.981 53 S CB -0.495 62.898 63.200 0.321 0.000 0.818 53 S HN 0.483 nan 8.310 nan 0.000 0.472 54 M N 1.415 121.067 119.600 0.088 0.000 2.132 54 M HA 0.017 4.497 4.480 -0.000 0.000 0.263 54 M C 2.599 178.931 176.300 0.053 0.000 1.065 54 M CA 1.538 56.924 55.300 0.144 0.000 1.122 54 M CB -1.118 31.656 32.600 0.290 0.000 1.365 54 M HN 0.591 nan 8.290 nan 0.000 0.411 55 G N 0.052 108.853 108.800 0.001 0.000 2.418 55 G HA2 -0.113 3.847 3.960 -0.000 0.000 0.217 55 G HA3 -0.113 3.847 3.960 -0.000 0.000 0.217 55 G C 1.628 176.454 174.900 -0.124 0.000 1.158 55 G CA 0.962 46.037 45.100 -0.042 0.000 0.771 55 G HN 0.529 nan 8.290 nan 0.000 0.545 56 A N 1.168 123.835 122.820 -0.253 0.000 1.933 56 A HA -0.070 4.250 4.320 -0.000 0.000 0.218 56 A C 2.255 179.726 177.584 -0.187 0.000 1.175 56 A CA 1.764 53.550 52.037 -0.419 0.000 0.628 56 A CB -0.401 17.993 19.000 -1.010 0.000 0.814 56 A HN 0.336 nan 8.150 nan 0.000 0.444 57 N N 0.375 118.993 118.700 -0.136 0.000 2.244 57 N HA -0.066 4.674 4.740 -0.000 0.000 0.183 57 N C 1.782 177.254 175.510 -0.065 0.000 1.016 57 N CA 1.362 54.319 53.050 -0.156 0.000 0.866 57 N CB -0.420 37.592 38.487 -0.792 0.000 0.980 57 N HN 0.486 nan 8.380 nan 0.000 0.430 58 A N 0.490 123.315 122.820 0.007 0.000 1.968 58 A HA 0.185 4.505 4.320 -0.000 0.000 0.217 58 A C 2.221 179.843 177.584 0.063 0.000 1.169 58 A CA 1.520 53.617 52.037 0.100 0.000 0.638 58 A CB -0.337 18.750 19.000 0.144 0.000 0.812 58 A HN 0.291 nan 8.150 nan 0.000 0.446 59 A N 0.765 123.594 122.820 0.015 0.000 2.030 59 A HA 0.025 4.345 4.320 -0.000 0.000 0.215 59 A C 2.014 179.611 177.584 0.022 0.000 1.164 59 A CA 1.253 53.293 52.037 0.006 0.000 0.697 59 A CB -0.372 18.602 19.000 -0.044 0.000 0.827 59 A HN 0.645 nan 8.150 nan 0.000 0.457 60 K N 0.006 120.434 120.400 0.047 0.000 2.113 60 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 60 K C 0.479 177.115 176.600 0.060 0.000 1.047 60 K CA 1.849 58.191 56.287 0.091 0.000 0.928 60 K CB -0.445 32.186 32.500 0.219 0.000 0.716 60 K HN 0.253 nan 8.250 nan 0.000 0.446 61 D N 1.195 121.626 120.400 0.052 0.000 2.363 61 D HA 0.000 4.640 4.640 -0.000 0.000 0.220 61 D C 1.574 177.898 176.300 0.039 0.000 0.994 61 D CA 0.887 54.908 54.000 0.036 0.000 0.890 61 D CB 0.162 40.981 40.800 0.031 0.000 0.906 61 D HN 0.631 nan 8.370 nan 0.000 0.530 62 I N -2.884 117.714 120.570 0.046 0.000 3.947 62 I HA 0.224 4.394 4.170 -0.000 0.000 0.327 62 I C -0.382 175.756 176.117 0.036 0.000 1.519 62 I CA -0.222 61.108 61.300 0.049 0.000 1.122 62 I CB 0.577 38.618 38.000 0.068 0.000 1.146 62 I HN -0.327 nan 8.210 nan 0.000 0.442 63 I N 3.284 123.869 120.570 0.026 0.000 2.382 63 I HA 0.304 4.474 4.170 -0.000 0.000 0.286 63 I C 0.679 176.804 176.117 0.014 0.000 1.002 63 I CA -0.093 61.216 61.300 0.015 0.000 1.135 63 I CB 1.601 39.601 38.000 0.000 0.000 1.288 63 I HN 0.224 nan 8.210 nan 0.000 0.448 64 T N 0.784 115.348 114.554 0.016 0.000 2.881 64 T HA 0.293 4.643 4.350 -0.000 0.000 0.278 64 T C 0.854 175.558 174.700 0.007 0.000 0.982 64 T CA -0.555 61.553 62.100 0.013 0.000 0.989 64 T CB 1.562 70.441 68.868 0.019 0.000 1.058 64 T HN 0.398 nan 8.240 nan 0.000 0.529 65 D N -0.095 120.308 120.400 0.005 0.000 2.182 65 D HA -0.081 4.559 4.640 -0.000 0.000 0.201 65 D C 2.131 178.434 176.300 0.006 0.000 0.986 65 D CA 1.207 55.208 54.000 0.002 0.000 0.847 65 D CB -0.291 40.510 40.800 0.001 0.000 0.942 65 D HN 0.676 nan 8.370 nan 0.000 0.467 66 E N 0.776 120.984 120.200 0.012 0.000 2.072 66 E HA -0.145 4.205 4.350 -0.000 0.000 0.191 66 E C 1.452 178.065 176.600 0.021 0.000 0.985 66 E CA 1.226 57.637 56.400 0.018 0.000 0.801 66 E CB -0.279 29.434 29.700 0.021 0.000 0.750 66 E HN 0.294 nan 8.360 nan 0.000 0.452 67 D N 0.349 120.761 120.400 0.019 0.000 2.149 67 D HA -0.106 4.534 4.640 -0.000 0.000 0.198 67 D C 2.006 178.315 176.300 0.015 0.000 0.990 67 D CA 1.287 55.300 54.000 0.021 0.000 0.839 67 D CB -0.311 40.500 40.800 0.018 0.000 0.948 67 D HN 0.386 nan 8.370 nan 0.000 0.460 68 K N 0.588 120.988 120.400 0.001 0.000 2.209 68 K HA -0.100 4.220 4.320 -0.000 0.000 0.204 68 K C 1.945 178.546 176.600 0.003 0.000 1.048 68 K CA 0.844 57.121 56.287 -0.017 0.000 0.940 68 K CB 0.099 32.578 32.500 -0.035 0.000 0.729 68 K HN 0.121 nan 8.250 nan 0.000 0.451 69 K N 0.435 120.848 120.400 0.021 0.000 2.305 69 K HA -0.009 4.311 4.320 -0.000 0.000 0.199 69 K C 1.441 178.079 176.600 0.063 0.000 1.047 69 K CA 0.710 57.022 56.287 0.042 0.000 0.976 69 K CB 0.279 32.802 32.500 0.038 0.000 0.765 69 K HN 0.043 nan 8.250 nan 0.000 0.474 70 K N 0.410 120.845 120.400 0.058 0.000 2.354 70 K HA 0.204 4.523 4.320 -0.000 0.000 0.194 70 K C 0.243 176.898 176.600 0.092 0.000 1.038 70 K CA -0.038 56.293 56.287 0.075 0.000 1.052 70 K CB 0.572 33.111 32.500 0.064 0.000 0.861 70 K HN 0.020 nan 8.250 nan 0.000 0.535 71 I N 1.640 122.256 120.570 0.076 0.000 2.505 71 I HA -0.037 4.133 4.170 -0.000 0.000 0.287 71 I C 1.288 177.471 176.117 0.110 0.000 1.104 71 I CA 0.065 61.412 61.300 0.078 0.000 1.387 71 I CB 1.140 39.164 38.000 0.040 0.000 1.404 71 I HN 0.217 nan 8.210 nan 0.000 0.528 72 G N 7.178 116.060 108.800 0.137 0.000 2.796 72 G HA2 0.280 4.240 3.960 -0.000 0.000 0.210 72 G HA3 0.280 4.240 3.960 -0.000 0.000 0.210 72 G C 0.491 175.406 174.900 0.025 0.000 1.146 72 G CA -0.030 45.168 45.100 0.162 0.000 0.779 72 G HN 0.477 nan 8.290 nan 0.000 0.535 73 M N 0.344 119.906 119.600 -0.063 0.000 2.421 73 M HA 0.391 4.871 4.480 -0.000 0.000 0.287 73 M C -1.867 174.347 176.300 -0.143 0.000 1.183 73 M CA -0.549 54.659 55.300 -0.153 0.000 0.916 73 M CB 3.298 35.702 32.600 -0.326 0.000 1.701 73 M HN -0.275 nan 8.290 nan 0.000 0.470 74 V N 4.135 123.942 119.914 -0.178 0.000 2.409 74 V HA 0.554 4.674 4.120 -0.000 0.000 0.290 74 V C -0.665 175.200 176.094 -0.380 0.000 1.017 74 V CA -0.425 61.760 62.300 -0.193 0.000 0.841 74 V CB 1.746 33.522 31.823 -0.079 0.000 1.003 74 V HN 0.683 nan 8.190 nan 0.000 0.426 75 I N 5.093 125.406 120.570 -0.428 0.000 2.406 75 I HA 0.527 4.697 4.170 -0.000 0.000 0.290 75 I C -0.562 175.340 176.117 -0.358 0.000 0.999 75 I CA -0.902 60.034 61.300 -0.605 0.000 1.124 75 I CB 2.148 39.763 38.000 -0.641 0.000 1.289 75 I HN 0.237 nan 8.210 nan 0.000 0.441 76 V N 5.449 125.180 119.914 -0.305 0.000 2.417 76 V HA 0.616 4.736 4.120 -0.000 0.000 0.291 76 V C 0.261 176.276 176.094 -0.130 0.000 1.024 76 V CA -0.492 61.704 62.300 -0.173 0.000 0.861 76 V CB 1.621 33.372 31.823 -0.120 0.000 0.985 76 V HN 0.834 nan 8.190 nan 0.000 0.436 77 A N 3.814 126.575 122.820 -0.099 0.000 2.276 77 A HA 0.854 5.174 4.320 -0.000 0.000 0.316 77 A C -0.103 177.476 177.584 -0.009 0.000 1.229 77 A CA -0.335 51.663 52.037 -0.065 0.000 0.851 77 A CB 1.384 20.331 19.000 -0.088 0.000 1.165 77 A HN 0.813 nan 8.150 nan 0.000 0.513 78 T N 0.551 115.113 114.554 0.013 0.000 2.830 78 T HA 0.465 4.815 4.350 -0.000 0.000 0.322 78 T C -0.534 174.198 174.700 0.053 0.000 1.501 78 T CA 0.142 62.275 62.100 0.055 0.000 1.036 78 T CB 1.218 70.124 68.868 0.063 0.000 1.379 78 T HN 0.817 nan 8.240 nan 0.000 0.493 79 E N 0.793 121.041 120.200 0.079 0.000 2.810 79 E HA 0.365 4.715 4.350 -0.000 0.000 0.214 79 E C -0.264 176.398 176.600 0.104 0.000 0.980 79 E CA -0.501 55.929 56.400 0.051 0.000 1.159 79 E CB 0.579 30.252 29.700 -0.045 0.000 1.047 79 E HN 0.227 nan 8.360 nan 0.000 0.484 80 S N 1.027 116.810 115.700 0.139 0.000 2.661 80 S HA 0.457 4.926 4.470 -0.000 0.000 0.245 80 S C 0.313 174.987 174.600 0.123 0.000 1.117 80 S CA -0.236 58.060 58.200 0.160 0.000 1.091 80 S CB 0.823 64.150 63.200 0.213 0.000 0.887 80 S HN 0.481 nan 8.310 nan 0.000 0.491 81 A N 1.359 124.234 122.820 0.090 0.000 2.520 81 A HA 0.314 4.634 4.320 -0.000 0.000 0.235 81 A C 1.300 178.925 177.584 0.069 0.000 1.065 81 A CA -0.032 52.049 52.037 0.072 0.000 0.764 81 A CB 0.127 19.161 19.000 0.056 0.000 1.002 81 A HN 0.829 nan 8.150 nan 0.000 0.502 82 V N -1.540 118.413 119.914 0.065 0.000 3.578 82 V HA 0.315 4.435 4.120 -0.000 0.000 0.290 82 V C 0.272 176.392 176.094 0.042 0.000 1.376 82 V CA 0.696 63.029 62.300 0.054 0.000 1.083 82 V CB -0.298 31.565 31.823 0.067 0.000 0.911 82 V HN 0.778 nan 8.190 nan 0.000 0.433 83 D N -0.295 120.130 120.400 0.042 0.000 2.857 83 D HA 0.622 5.262 4.640 -0.000 0.000 0.227 83 D C 0.482 176.802 176.300 0.033 0.000 1.192 83 D CA 0.255 54.276 54.000 0.035 0.000 0.857 83 D CB 2.828 43.650 40.800 0.037 0.000 1.645 83 D HN 0.073 nan 8.370 nan 0.000 0.482 84 A N 1.822 124.659 122.820 0.028 0.000 2.208 84 A HA 0.375 4.695 4.320 -0.000 0.000 0.209 84 A C 1.126 178.726 177.584 0.027 0.000 1.161 84 A CA 1.452 53.506 52.037 0.028 0.000 0.782 84 A CB 0.183 19.198 19.000 0.025 0.000 0.816 84 A HN 0.513 nan 8.150 nan 0.000 0.477 85 A N -0.620 122.215 122.820 0.025 0.000 1.921 85 A HA 0.348 4.668 4.320 -0.000 0.000 0.202 85 A C 0.968 178.567 177.584 0.025 0.000 1.721 85 A CA 0.391 52.442 52.037 0.023 0.000 1.025 85 A CB -0.099 18.911 19.000 0.018 0.000 1.060 85 A HN 0.250 nan 8.150 nan 0.000 0.535 86 K N 1.655 122.070 120.400 0.024 0.000 2.383 86 K HA 0.476 4.796 4.320 -0.000 0.000 0.286 86 K C -0.026 176.589 176.600 0.026 0.000 1.051 86 K CA 0.107 56.408 56.287 0.023 0.000 0.974 86 K CB 0.521 33.035 32.500 0.024 0.000 0.968 86 K HN 0.382 nan 8.250 nan 0.000 0.475 87 A N 3.917 126.752 122.820 0.025 0.000 2.477 87 A HA 0.279 4.599 4.320 -0.000 0.000 0.246 87 A C 1.149 178.732 177.584 -0.002 0.000 1.078 87 A CA 0.407 52.457 52.037 0.021 0.000 0.770 87 A CB 0.562 19.585 19.000 0.038 0.000 1.011 87 A HN 0.981 nan 8.150 nan 0.000 0.494 88 A N 2.555 125.370 122.820 -0.008 0.000 2.070 88 A HA 0.148 4.468 4.320 -0.000 0.000 0.220 88 A C 2.220 179.765 177.584 -0.066 0.000 1.159 88 A CA 1.982 54.002 52.037 -0.028 0.000 0.656 88 A CB -0.681 18.307 19.000 -0.019 0.000 0.800 88 A HN 1.655 nan 8.150 nan 0.000 0.453 89 A N -0.466 122.310 122.820 -0.073 0.000 2.019 89 A HA 0.019 4.339 4.320 -0.000 0.000 0.219 89 A C 2.152 179.697 177.584 -0.064 0.000 1.164 89 A CA 1.670 53.648 52.037 -0.098 0.000 0.644 89 A CB -0.698 18.212 19.000 -0.150 0.000 0.805 89 A HN 0.366 nan 8.150 nan 0.000 0.449 90 V N -0.376 119.507 119.914 -0.051 0.000 2.307 90 V HA -0.303 3.817 4.120 -0.000 0.000 0.245 90 V C 2.667 178.750 176.094 -0.018 0.000 1.045 90 V CA 2.327 64.603 62.300 -0.041 0.000 1.024 90 V CB -0.903 30.899 31.823 -0.035 0.000 0.651 90 V HN 0.602 nan 8.190 nan 0.000 0.449 91 Q N -0.176 119.592 119.800 -0.054 0.000 2.079 91 Q HA -0.069 4.271 4.340 -0.000 0.000 0.200 91 Q C 2.091 177.981 176.000 -0.183 0.000 0.974 91 Q CA 1.713 57.454 55.803 -0.103 0.000 0.840 91 Q CB -0.363 28.290 28.738 -0.141 0.000 0.898 91 Q HN 0.586 nan 8.270 nan 0.000 0.430 92 I N 0.109 120.562 120.570 -0.195 0.000 2.286 92 I HA -0.290 3.880 4.170 -0.000 0.000 0.248 92 I C 2.512 178.521 176.117 -0.181 0.000 1.115 92 I CA 1.244 62.390 61.300 -0.257 0.000 1.392 92 I CB -0.481 37.385 38.000 -0.223 0.000 1.065 92 I HN 0.415 nan 8.210 nan 0.000 0.418 93 H N 1.465 120.430 119.070 -0.175 0.000 2.387 93 H HA -0.217 4.339 4.556 -0.000 0.000 0.299 93 H C 1.955 177.209 175.328 -0.123 0.000 1.099 93 H CA 2.223 58.190 56.048 -0.134 0.000 1.315 93 H CB -0.081 29.617 29.762 -0.107 0.000 1.380 93 H HN 0.309 nan 8.280 nan 0.000 0.513 94 N N 0.707 119.392 118.700 -0.023 0.000 2.109 94 N HA -0.098 4.642 4.740 -0.000 0.000 0.188 94 N C 2.450 177.883 175.510 -0.128 0.000 1.034 94 N CA 1.341 54.357 53.050 -0.057 0.000 0.846 94 N CB -0.545 37.941 38.487 -0.002 0.000 1.010 94 N HN 0.357 nan 8.380 nan 0.000 0.425 95 L N 0.114 121.225 121.223 -0.187 0.000 2.079 95 L HA -0.114 4.226 4.340 -0.000 0.000 0.210 95 L C 1.955 178.736 176.870 -0.149 0.000 1.081 95 L CA 0.866 55.578 54.840 -0.214 0.000 0.752 95 L CB -0.367 41.341 42.059 -0.584 0.000 0.896 95 L HN 0.244 nan 8.230 nan 0.000 0.433 96 L N -0.501 120.588 121.223 -0.223 0.000 2.554 96 L HA 0.114 4.454 4.340 -0.000 0.000 0.226 96 L C 1.410 178.203 176.870 -0.127 0.000 1.137 96 L CA 0.442 55.197 54.840 -0.140 0.000 0.863 96 L CB -0.538 41.414 42.059 -0.179 0.000 0.985 96 L HN 0.480 nan 8.230 nan 0.000 0.451 97 G N 1.308 110.003 108.800 -0.176 0.000 2.198 97 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 97 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 97 G C 0.253 175.016 174.900 -0.228 0.000 1.025 97 G CA -0.049 44.949 45.100 -0.170 0.000 0.769 97 G HN 0.313 nan 8.290 nan 0.000 0.507 98 I N 0.517 120.844 120.570 -0.405 0.000 2.696 98 I HA 0.230 4.400 4.170 -0.000 0.000 0.284 98 I C 1.299 177.241 176.117 -0.292 0.000 1.129 98 I CA -0.564 60.519 61.300 -0.361 0.000 1.410 98 I CB 0.663 38.419 38.000 -0.406 0.000 1.399 98 I HN 0.512 nan 8.210 nan 0.000 0.579 99 Q N 8.068 127.823 119.800 -0.074 0.000 2.333 99 Q HA 0.018 4.358 4.340 -0.000 0.000 0.299 99 Q C -2.013 174.044 176.000 0.094 0.000 1.067 99 Q CA -0.665 55.139 55.803 0.001 0.000 0.943 99 Q CB -0.263 28.511 28.738 0.061 0.000 1.233 99 Q HN 0.364 nan 8.270 nan 0.000 0.401 100 P HA -0.156 nan 4.420 nan 0.000 0.218 100 P C -0.476 176.659 177.300 -0.275 0.000 1.149 100 P CA 1.084 64.073 63.100 -0.185 0.000 0.817 100 P CB 0.085 31.507 31.700 -0.464 0.000 0.785 101 F N 1.317 121.315 119.950 0.081 0.000 2.659 101 F HA 0.461 4.988 4.527 -0.000 0.000 0.360 101 F C 1.152 176.986 175.800 0.057 0.000 1.218 101 F CA -0.557 57.474 58.000 0.052 0.000 1.317 101 F CB -0.766 38.264 39.000 0.051 0.000 1.697 101 F HN -0.015 nan 8.300 nan 0.000 0.637 102 A N 1.356 124.249 122.820 0.121 0.000 2.539 102 A HA 0.790 5.110 4.320 -0.000 0.000 0.296 102 A C -0.299 177.277 177.584 -0.012 0.000 1.073 102 A CA -1.073 51.007 52.037 0.072 0.000 0.700 102 A CB 1.430 20.483 19.000 0.089 0.000 1.296 102 A HN 0.399 nan 8.150 nan 0.000 0.405 103 R N -0.146 120.361 120.500 0.012 0.000 2.357 103 R HA 0.521 4.861 4.340 -0.000 0.000 0.296 103 R C -1.233 175.087 176.300 0.033 0.000 1.052 103 R CA -0.050 56.084 56.100 0.057 0.000 0.988 103 R CB 0.885 31.267 30.300 0.137 0.000 1.025 103 R HN 0.637 nan 8.270 nan 0.000 0.469 104 C N 4.432 123.771 119.300 0.065 0.000 2.431 104 C HA 0.690 5.150 4.460 -0.000 0.000 0.321 104 C C -0.935 174.142 174.990 0.145 0.000 1.202 104 C CA -0.823 58.178 59.018 -0.030 0.000 1.398 104 C CB -0.087 27.576 27.740 -0.128 0.000 2.047 104 C HN 0.884 nan 8.230 nan 0.000 0.465 105 F N 0.211 120.110 119.950 -0.085 0.000 2.807 105 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 105 F C -0.999 174.765 175.800 -0.060 0.000 1.162 105 F CA -1.050 56.909 58.000 -0.067 0.000 0.910 105 F CB 0.745 39.706 39.000 -0.065 0.000 1.314 105 F HN 0.375 nan 8.300 nan 0.000 0.454 106 E N 1.394 121.677 120.200 0.138 0.000 2.212 106 E HA 0.638 4.988 4.350 -0.000 0.000 0.270 106 E C -1.248 175.438 176.600 0.143 0.000 0.956 106 E CA -1.140 55.281 56.400 0.036 0.000 0.825 106 E CB 2.190 31.914 29.700 0.040 0.000 1.167 106 E HN 0.598 nan 8.360 nan 0.000 0.400 107 M N 2.110 121.737 119.600 0.046 0.000 2.393 107 M HA 0.362 4.842 4.480 -0.000 0.000 0.316 107 M C -0.737 175.579 176.300 0.026 0.000 1.087 107 M CA -0.594 54.746 55.300 0.067 0.000 0.937 107 M CB 2.029 34.644 32.600 0.024 0.000 1.668 107 M HN 0.157 nan 8.290 nan 0.000 0.438 108 K N 2.536 122.959 120.400 0.038 0.000 2.482 108 K HA 0.454 4.774 4.320 -0.000 0.000 0.251 108 K C -1.512 175.112 176.600 0.040 0.000 0.936 108 K CA -0.243 56.062 56.287 0.030 0.000 0.791 108 K CB 1.675 34.197 32.500 0.037 0.000 1.213 108 K HN 0.598 nan 8.250 nan 0.000 0.428 109 E N 3.739 123.960 120.200 0.034 0.000 2.595 109 E HA 0.245 4.595 4.350 -0.000 0.000 0.377 109 E C -0.481 176.115 176.600 -0.007 0.000 1.055 109 E CA 0.581 57.008 56.400 0.045 0.000 0.722 109 E CB -0.193 29.602 29.700 0.158 0.000 1.481 109 E HN 0.919 nan 8.360 nan 0.000 0.392 110 A N 1.041 123.831 122.820 -0.051 0.000 5.481 110 A HA -0.382 3.938 4.320 -0.000 0.000 0.318 110 A C 1.652 179.124 177.584 -0.186 0.000 1.837 110 A CA 1.780 53.725 52.037 -0.153 0.000 0.717 110 A CB -2.007 16.857 19.000 -0.226 0.000 1.349 110 A HN 1.467 nan 8.150 nan 0.000 0.388 111 C N -3.048 116.081 119.300 -0.284 0.000 2.578 111 C HA 0.526 4.986 4.460 -0.000 0.000 0.285 111 C C 1.765 176.652 174.990 -0.172 0.000 1.297 111 C CA 0.977 59.858 59.018 -0.229 0.000 1.690 111 C CB -1.953 25.564 27.740 -0.370 0.000 1.773 111 C HN 0.886 nan 8.230 nan 0.000 0.594 112 Y N 2.501 122.644 120.300 -0.261 0.000 2.448 112 Y HA 0.321 4.871 4.550 -0.000 0.000 0.289 112 Y C 2.320 178.176 175.900 -0.073 0.000 1.114 112 Y CA 0.637 58.624 58.100 -0.188 0.000 1.235 112 Y CB -0.510 37.818 38.460 -0.221 0.000 1.045 112 Y HN 0.239 nan 8.280 nan 0.000 0.554 113 A N 1.080 123.790 122.820 -0.183 0.000 2.009 113 A HA -0.275 4.045 4.320 -0.000 0.000 0.222 113 A C 2.372 179.795 177.584 -0.269 0.000 1.175 113 A CA 2.158 54.052 52.037 -0.239 0.000 0.651 113 A CB -1.430 17.517 19.000 -0.088 0.000 0.815 113 A HN 0.624 nan 8.150 nan 0.000 0.459 114 A N -1.557 121.152 122.820 -0.184 0.000 2.067 114 A HA 0.024 4.344 4.320 -0.000 0.000 0.219 114 A C 2.217 179.636 177.584 -0.274 0.000 1.158 114 A CA 1.997 53.908 52.037 -0.211 0.000 0.661 114 A CB -0.895 18.005 19.000 -0.166 0.000 0.801 114 A HN 0.453 nan 8.150 nan 0.000 0.452 115 T N 0.825 115.230 114.554 -0.249 0.000 2.701 115 T HA -0.064 4.286 4.350 -0.000 0.000 0.263 115 T C -0.257 174.251 174.700 -0.320 0.000 1.040 115 T CA 1.612 63.580 62.100 -0.220 0.000 1.147 115 T CB -1.000 67.762 68.868 -0.177 0.000 0.865 115 T HN 0.470 nan 8.240 nan 0.000 0.426 116 P HA 0.042 nan 4.420 nan 0.000 0.220 116 P C 1.327 178.528 177.300 -0.164 0.000 1.148 116 P CA 1.063 64.026 63.100 -0.229 0.000 0.803 116 P CB -0.122 31.468 31.700 -0.184 0.000 0.782 117 A N 1.393 124.091 122.820 -0.203 0.000 1.858 117 A HA -0.169 4.151 4.320 -0.000 0.000 0.216 117 A C 2.309 179.786 177.584 -0.178 0.000 1.190 117 A CA 2.017 53.948 52.037 -0.176 0.000 0.617 117 A CB -1.611 17.255 19.000 -0.223 0.000 0.827 117 A HN 0.336 nan 8.150 nan 0.000 0.443 118 I N -3.655 116.781 120.570 -0.223 0.000 2.500 118 I HA -0.151 4.019 4.170 -0.000 0.000 0.252 118 I C 2.067 178.088 176.117 -0.160 0.000 1.142 118 I CA 1.294 62.475 61.300 -0.199 0.000 1.451 118 I CB -0.487 37.369 38.000 -0.241 0.000 1.093 118 I HN 0.145 nan 8.210 nan 0.000 0.430 119 Q N 1.639 121.329 119.800 -0.182 0.000 2.083 119 Q HA 0.013 4.353 4.340 -0.000 0.000 0.198 119 Q C 2.413 178.372 176.000 -0.069 0.000 0.969 119 Q CA 1.508 57.219 55.803 -0.152 0.000 0.838 119 Q CB -0.261 28.373 28.738 -0.174 0.000 0.900 119 Q HN 0.608 nan 8.270 nan 0.000 0.436 120 L N 0.053 121.247 121.223 -0.047 0.000 2.313 120 L HA -0.035 4.305 4.340 -0.000 0.000 0.214 120 L C 2.360 179.255 176.870 0.042 0.000 1.119 120 L CA 0.607 55.454 54.840 0.012 0.000 0.809 120 L CB -0.512 41.565 42.059 0.030 0.000 0.933 120 L HN 0.079 nan 8.230 nan 0.000 0.449 121 A N 0.567 123.384 122.820 -0.005 0.000 1.902 121 A HA -0.249 4.071 4.320 -0.000 0.000 0.217 121 A C 2.416 180.042 177.584 0.070 0.000 1.181 121 A CA 1.921 53.969 52.037 0.018 0.000 0.623 121 A CB -0.383 18.584 19.000 -0.055 0.000 0.818 121 A HN 0.342 nan 8.150 nan 0.000 0.443 122 K N -0.405 119.995 120.400 0.000 0.000 2.057 122 K HA -0.209 4.111 4.320 -0.000 0.000 0.207 122 K C 1.258 177.862 176.600 0.007 0.000 1.049 122 K CA 1.766 58.038 56.287 -0.025 0.000 0.931 122 K CB -0.271 32.198 32.500 -0.052 0.000 0.714 122 K HN 0.372 nan 8.250 nan 0.000 0.440 123 D N -0.130 120.292 120.400 0.037 0.000 2.144 123 D HA -0.192 4.448 4.640 -0.000 0.000 0.199 123 D C 1.738 178.090 176.300 0.086 0.000 0.984 123 D CA 1.017 55.047 54.000 0.050 0.000 0.834 123 D CB -0.402 40.430 40.800 0.053 0.000 0.955 123 D HN 0.331 nan 8.370 nan 0.000 0.465 124 Y N 1.492 121.794 120.300 0.002 0.000 2.165 124 Y HA -0.143 4.407 4.550 -0.000 0.000 0.286 124 Y C 2.077 177.997 175.900 0.032 0.000 1.155 124 Y CA 1.321 59.434 58.100 0.021 0.000 1.164 124 Y CB -0.375 38.103 38.460 0.030 0.000 0.978 124 Y HN -0.096 nan 8.280 nan 0.000 0.513 125 L N -0.043 121.196 121.223 0.026 0.000 2.465 125 L HA -0.072 4.268 4.340 -0.000 0.000 0.224 125 L C 2.679 179.572 176.870 0.039 0.000 1.145 125 L CA 0.579 55.404 54.840 -0.026 0.000 0.834 125 L CB -0.857 41.175 42.059 -0.044 0.000 0.944 125 L HN 0.359 nan 8.230 nan 0.000 0.451 126 A N 0.487 123.305 122.820 -0.004 0.000 1.958 126 A HA -0.255 4.065 4.320 -0.000 0.000 0.221 126 A C 2.188 179.817 177.584 0.074 0.000 1.178 126 A CA 2.511 54.579 52.037 0.052 0.000 0.642 126 A CB -0.742 18.269 19.000 0.018 0.000 0.816 126 A HN 0.503 nan 8.150 nan 0.000 0.453 127 T N -4.063 110.485 114.554 -0.009 0.000 3.129 127 T HA 0.390 4.740 4.350 -0.000 0.000 0.267 127 T C 0.436 175.094 174.700 -0.070 0.000 1.018 127 T CA -0.379 61.699 62.100 -0.038 0.000 0.903 127 T CB -0.009 68.822 68.868 -0.062 0.000 1.067 127 T HN 0.378 nan 8.240 nan 0.000 0.549 128 R N 2.070 122.543 120.500 -0.045 0.000 2.564 128 R HA 0.294 4.634 4.340 -0.000 0.000 0.282 128 R C -2.050 174.248 176.300 -0.003 0.000 1.573 128 R CA -1.855 54.205 56.100 -0.066 0.000 1.588 128 R CB 1.060 31.250 30.300 -0.185 0.000 1.154 128 R HN 0.137 nan 8.270 nan 0.000 0.606 129 P HA -0.173 nan 4.420 nan 0.000 0.219 129 P C -0.093 177.055 177.300 -0.253 0.000 1.146 129 P CA 1.258 64.029 63.100 -0.549 0.000 0.808 129 P CB 0.378 31.845 31.700 -0.388 0.000 0.779 130 N N -0.357 118.294 118.700 -0.082 0.000 2.238 130 N HA 0.133 4.873 4.740 -0.000 0.000 0.222 130 N C 0.324 175.865 175.510 0.052 0.000 1.133 130 N CA 0.119 53.162 53.050 -0.011 0.000 0.854 130 N CB 0.916 39.393 38.487 -0.016 0.000 1.041 130 N HN 0.391 nan 8.380 nan 0.000 0.510 131 E N 0.471 120.730 120.200 0.097 0.000 2.249 131 E HA 0.464 4.814 4.350 -0.000 0.000 0.263 131 E C -0.387 176.314 176.600 0.168 0.000 0.950 131 E CA -0.511 55.972 56.400 0.138 0.000 0.827 131 E CB 1.961 31.761 29.700 0.167 0.000 1.220 131 E HN -0.094 nan 8.360 nan 0.000 0.411 132 K N 0.190 120.680 120.400 0.151 0.000 2.480 132 K HA 0.626 4.946 4.320 -0.000 0.000 0.258 132 K C -1.432 175.231 176.600 0.105 0.000 0.990 132 K CA -0.842 55.513 56.287 0.114 0.000 0.857 132 K CB 2.362 34.906 32.500 0.073 0.000 1.384 132 K HN 0.140 nan 8.250 nan 0.000 0.446 133 V N 1.907 121.852 119.914 0.052 0.000 2.709 133 V HA 0.361 4.481 4.120 -0.000 0.000 0.308 133 V C -1.289 174.777 176.094 -0.046 0.000 1.062 133 V CA -0.966 61.329 62.300 -0.008 0.000 0.901 133 V CB 1.849 33.652 31.823 -0.034 0.000 1.003 133 V HN 0.530 nan 8.190 nan 0.000 0.425 134 L N 5.845 127.024 121.223 -0.074 0.000 2.287 134 L HA 0.731 5.071 4.340 -0.000 0.000 0.287 134 L C -0.620 176.168 176.870 -0.137 0.000 1.022 134 L CA 0.104 54.893 54.840 -0.085 0.000 0.814 134 L CB 1.523 43.540 42.059 -0.070 0.000 1.217 134 L HN 0.453 nan 8.230 nan 0.000 0.420 135 V N 6.875 126.704 119.914 -0.141 0.000 2.495 135 V HA 0.535 4.655 4.120 -0.000 0.000 0.298 135 V C -0.105 175.897 176.094 -0.153 0.000 1.031 135 V CA -0.420 61.770 62.300 -0.184 0.000 0.871 135 V CB 1.749 33.441 31.823 -0.220 0.000 0.988 135 V HN 0.614 nan 8.190 nan 0.000 0.432 136 I N 3.879 124.361 120.570 -0.147 0.000 2.478 136 I HA 0.665 4.835 4.170 -0.000 0.000 0.287 136 I C 0.089 176.160 176.117 -0.077 0.000 1.042 136 I CA -0.636 60.607 61.300 -0.095 0.000 1.067 136 I CB 1.991 39.941 38.000 -0.083 0.000 1.233 136 I HN 0.656 nan 8.210 nan 0.000 0.431 137 A N 4.101 126.900 122.820 -0.036 0.000 2.274 137 A HA 0.746 5.066 4.320 -0.000 0.000 0.309 137 A C -0.237 177.382 177.584 0.058 0.000 1.226 137 A CA -0.373 51.670 52.037 0.010 0.000 0.853 137 A CB 1.072 20.103 19.000 0.051 0.000 1.146 137 A HN 0.625 nan 8.150 nan 0.000 0.518 138 T N 1.974 116.570 114.554 0.068 0.000 2.991 138 T HA 0.588 4.938 4.350 -0.000 0.000 0.303 138 T C -1.732 173.044 174.700 0.126 0.000 1.015 138 T CA -0.497 61.662 62.100 0.097 0.000 1.007 138 T CB 0.889 69.801 68.868 0.073 0.000 1.034 138 T HN 0.708 nan 8.240 nan 0.000 0.446 139 D N 1.615 122.101 120.400 0.143 0.000 2.622 139 D HA 0.425 5.065 4.640 -0.000 0.000 0.255 139 D C -1.060 175.299 176.300 0.099 0.000 1.246 139 D CA -0.276 53.829 54.000 0.176 0.000 0.795 139 D CB 2.415 43.387 40.800 0.287 0.000 1.369 139 D HN 0.659 nan 8.370 nan 0.000 0.425 140 T N -1.621 112.989 114.554 0.095 0.000 2.930 140 T HA 0.688 5.038 4.350 -0.000 0.000 0.313 140 T C -0.367 174.268 174.700 -0.108 0.000 1.019 140 T CA -0.818 61.261 62.100 -0.035 0.000 1.004 140 T CB 1.180 70.021 68.868 -0.044 0.000 0.987 140 T HN 0.393 nan 8.240 nan 0.000 0.456 141 A N 4.456 127.045 122.820 -0.384 0.000 2.415 141 A HA 0.613 4.933 4.320 -0.000 0.000 0.309 141 A C 0.350 177.832 177.584 -0.169 0.000 1.356 141 A CA -0.732 50.915 52.037 -0.650 0.000 0.998 141 A CB -0.067 18.381 19.000 -0.920 0.000 1.145 141 A HN 0.832 nan 8.150 nan 0.000 0.545 142 R N 2.181 122.658 120.500 -0.038 0.000 2.409 142 R HA 0.422 4.762 4.340 -0.000 0.000 0.313 142 R C -0.953 175.428 176.300 0.135 0.000 0.953 142 R CA -0.335 55.881 56.100 0.192 0.000 0.849 142 R CB 1.081 31.526 30.300 0.242 0.000 1.171 142 R HN 0.768 nan 8.270 nan 0.000 0.458 143 Y N 0.894 121.311 120.300 0.195 0.000 2.507 143 Y HA 0.326 4.876 4.550 -0.000 0.000 0.263 143 Y C 1.209 176.878 175.900 -0.384 0.000 1.093 143 Y CA 0.562 58.683 58.100 0.036 0.000 1.285 143 Y CB 1.320 39.803 38.460 0.038 0.000 1.115 143 Y HN 0.863 nan 8.280 nan 0.000 0.533 144 G N 0.348 108.900 108.800 -0.412 0.000 2.592 144 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.685 144 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.685 144 G C -1.131 173.438 174.900 -0.552 0.000 1.278 144 G CA -1.138 43.473 45.100 -0.815 0.000 0.822 144 G HN 0.064 nan 8.290 nan 0.000 0.652 145 L N 2.159 123.029 121.223 -0.589 0.000 2.455 145 L HA 0.190 4.530 4.340 -0.000 0.000 0.272 145 L C 1.236 177.986 176.870 -0.200 0.000 1.174 145 L CA -0.009 54.587 54.840 -0.405 0.000 0.869 145 L CB 0.266 42.117 42.059 -0.347 0.000 1.130 145 L HN 0.813 nan 8.230 nan 0.000 0.474 146 N N -0.046 118.578 118.700 -0.127 0.000 2.800 146 N HA -0.171 4.569 4.740 -0.000 0.000 0.250 146 N C 0.137 175.609 175.510 -0.064 0.000 1.078 146 N CA 1.115 54.126 53.050 -0.066 0.000 0.804 146 N CB -1.072 37.386 38.487 -0.048 0.000 1.135 146 N HN 0.806 nan 8.380 nan 0.000 0.565 147 S N -1.407 114.238 115.700 -0.092 0.000 2.669 147 S HA 0.622 5.092 4.470 -0.000 0.000 0.270 147 S C 1.678 176.233 174.600 -0.075 0.000 1.225 147 S CA -0.017 58.142 58.200 -0.067 0.000 0.991 147 S CB 1.751 64.913 63.200 -0.063 0.000 0.987 147 S HN 0.183 nan 8.310 nan 0.000 0.552 148 G N 0.083 108.842 108.800 -0.069 0.000 2.408 148 G HA2 0.090 4.050 3.960 -0.000 0.000 0.217 148 G HA3 0.090 4.050 3.960 -0.000 0.000 0.217 148 G C 1.145 175.914 174.900 -0.219 0.000 1.150 148 G CA 0.448 45.488 45.100 -0.100 0.000 0.776 148 G HN 1.008 nan 8.290 nan 0.000 0.542 149 G N -0.200 108.392 108.800 -0.347 0.000 2.880 149 G HA2 0.084 4.044 3.960 -0.000 0.000 0.209 149 G HA3 0.084 4.044 3.960 -0.000 0.000 0.209 149 G C 1.219 175.820 174.900 -0.498 0.000 1.157 149 G CA 0.708 45.346 45.100 -0.769 0.000 0.779 149 G HN 0.503 nan 8.290 nan 0.000 0.539 150 E N 1.153 121.225 120.200 -0.213 0.000 2.108 150 E HA -0.192 4.158 4.350 -0.000 0.000 0.203 150 E C -0.290 176.182 176.600 -0.213 0.000 1.022 150 E CA 1.542 57.872 56.400 -0.116 0.000 0.823 150 E CB -0.330 29.297 29.700 -0.122 0.000 0.744 150 E HN 0.336 nan 8.360 nan 0.000 0.456 151 P HA -0.117 nan 4.420 nan 0.000 0.223 151 P C 0.980 178.001 177.300 -0.464 0.000 1.144 151 P CA 1.892 64.600 63.100 -0.654 0.000 0.783 151 P CB -0.119 30.908 31.700 -1.120 0.000 0.771 152 T N -5.675 108.690 114.554 -0.315 0.000 3.086 152 T HA 0.133 4.483 4.350 -0.000 0.000 0.250 152 T C 0.765 175.473 174.700 0.014 0.000 1.074 152 T CA -0.238 61.773 62.100 -0.148 0.000 0.988 152 T CB -0.576 68.243 68.868 -0.082 0.000 0.988 152 T HN 0.096 nan 8.240 nan 0.000 0.530 153 Q N 0.624 120.443 119.800 0.033 0.000 2.479 153 Q HA 0.524 4.864 4.340 -0.000 0.000 0.267 153 Q C 0.374 176.364 176.000 -0.017 0.000 1.071 153 Q CA 0.456 56.306 55.803 0.079 0.000 0.935 153 Q CB 0.537 29.350 28.738 0.125 0.000 1.295 153 Q HN 0.656 nan 8.270 nan 0.000 0.476 154 G N -1.021 107.750 108.800 -0.049 0.000 2.441 154 G HA2 0.611 4.571 3.960 -0.000 0.000 0.294 154 G HA3 0.611 4.571 3.960 -0.000 0.000 0.294 154 G C -2.097 172.746 174.900 -0.095 0.000 1.393 154 G CA -0.135 44.926 45.100 -0.065 0.000 0.796 154 G HN 0.708 nan 8.290 nan 0.000 0.494 155 A N -1.294 121.489 122.820 -0.063 0.000 2.566 155 A HA 1.128 5.448 4.320 -0.000 0.000 0.297 155 A C -0.028 177.560 177.584 0.007 0.000 1.059 155 A CA 0.456 52.466 52.037 -0.045 0.000 0.691 155 A CB 1.526 20.487 19.000 -0.065 0.000 1.282 155 A HN 2.667 nan 8.150 nan 0.000 0.401 156 G N -0.897 107.938 108.800 0.058 0.000 2.315 156 G HA2 0.818 4.778 3.960 -0.000 0.000 0.294 156 G HA3 0.818 4.778 3.960 -0.000 0.000 0.294 156 G C -0.954 174.042 174.900 0.160 0.000 1.300 156 G CA 0.331 45.501 45.100 0.116 0.000 0.843 156 G HN 2.376 nan 8.290 nan 0.000 0.527 157 A N -1.300 121.650 122.820 0.217 0.000 2.549 157 A HA 0.866 5.186 4.320 -0.000 0.000 0.297 157 A C -1.355 176.362 177.584 0.221 0.000 1.061 157 A CA -0.511 51.641 52.037 0.192 0.000 0.690 157 A CB 2.009 21.115 19.000 0.177 0.000 1.287 157 A HN 1.756 nan 8.150 nan 0.000 0.402 158 V N 0.801 120.814 119.914 0.164 0.000 2.588 158 V HA 0.769 4.889 4.120 -0.000 0.000 0.304 158 V C 0.259 176.406 176.094 0.089 0.000 1.042 158 V CA -0.182 62.221 62.300 0.171 0.000 0.877 158 V CB 1.597 33.521 31.823 0.169 0.000 0.996 158 V HN 1.501 nan 8.190 nan 0.000 0.425 159 A N 5.989 128.865 122.820 0.093 0.000 2.330 159 A HA 0.985 5.305 4.320 -0.000 0.000 0.327 159 A C -0.704 176.895 177.584 0.025 0.000 1.155 159 A CA -0.578 51.478 52.037 0.031 0.000 0.803 159 A CB 1.231 20.252 19.000 0.035 0.000 1.208 159 A HN 0.818 nan 8.150 nan 0.000 0.477 160 M N 2.170 121.751 119.600 -0.032 0.000 2.393 160 M HA 0.399 4.879 4.480 -0.000 0.000 0.299 160 M C -1.220 175.056 176.300 -0.039 0.000 1.103 160 M CA -0.532 54.749 55.300 -0.032 0.000 0.910 160 M CB 2.462 35.004 32.600 -0.097 0.000 1.659 160 M HN 0.321 nan 8.290 nan 0.000 0.445 161 V N 4.747 124.656 119.914 -0.010 0.000 2.347 161 V HA 0.446 4.566 4.120 -0.000 0.000 0.280 161 V C -0.267 175.820 176.094 -0.012 0.000 1.021 161 V CA -0.675 61.619 62.300 -0.010 0.000 0.847 161 V CB 1.257 33.086 31.823 0.011 0.000 0.990 161 V HN 0.601 nan 8.190 nan 0.000 0.444 162 I N 4.439 124.994 120.570 -0.024 0.000 2.353 162 I HA 0.841 5.011 4.170 -0.000 0.000 0.293 162 I C 0.394 176.505 176.117 -0.010 0.000 0.992 162 I CA -0.020 61.264 61.300 -0.028 0.000 1.268 162 I CB 1.134 39.105 38.000 -0.047 0.000 1.387 162 I HN 0.758 nan 8.210 nan 0.000 0.478 163 A N 5.822 128.627 122.820 -0.024 0.000 2.564 163 A HA 0.532 4.852 4.320 -0.000 0.000 0.291 163 A C -0.767 176.787 177.584 -0.051 0.000 1.102 163 A CA -0.678 51.357 52.037 -0.003 0.000 0.660 163 A CB 1.180 20.208 19.000 0.047 0.000 1.283 163 A HN 0.697 nan 8.150 nan 0.000 0.430 164 H N 0.549 119.629 119.070 0.016 0.000 2.615 164 H HA 0.164 4.720 4.556 -0.000 0.000 0.363 164 H C 0.561 175.893 175.328 0.006 0.000 1.148 164 H CA 1.583 57.638 56.048 0.011 0.000 1.401 164 H CB 0.601 30.368 29.762 0.008 0.000 1.461 164 H HN 0.943 nan 8.280 nan 0.000 0.588 165 N N 1.002 119.776 118.700 0.123 0.000 2.705 165 N HA -0.131 4.609 4.740 -0.000 0.000 0.255 165 N C -2.521 173.006 175.510 0.028 0.000 1.008 165 N CA -0.330 52.761 53.050 0.068 0.000 0.742 165 N CB -0.438 38.088 38.487 0.066 0.000 0.906 165 N HN 0.369 nan 8.380 nan 0.000 0.541 166 P HA 0.009 nan 4.420 nan 0.000 0.266 166 P C -0.011 177.267 177.300 -0.036 0.000 1.195 166 P CA -0.005 63.089 63.100 -0.010 0.000 0.768 166 P CB 1.166 32.866 31.700 0.000 0.000 0.838 167 S N 1.774 117.411 115.700 -0.106 0.000 2.496 167 S HA 0.050 4.520 4.470 -0.000 0.000 0.224 167 S C 1.649 176.229 174.600 -0.034 0.000 0.996 167 S CA 0.523 58.584 58.200 -0.231 0.000 0.927 167 S CB -0.329 62.432 63.200 -0.732 0.000 0.774 167 S HN 0.474 nan 8.310 nan 0.000 0.524 168 I N -0.612 119.981 120.570 0.038 0.000 3.534 168 I HA 0.298 4.468 4.170 -0.000 0.000 0.251 168 I C -0.261 175.877 176.117 0.034 0.000 1.136 168 I CA 0.399 61.770 61.300 0.120 0.000 1.475 168 I CB 0.345 38.431 38.000 0.144 0.000 1.526 168 I HN 0.021 nan 8.210 nan 0.000 0.454 169 L N 1.093 122.331 121.223 0.026 0.000 2.410 169 L HA 0.641 4.981 4.340 -0.000 0.000 0.270 169 L C -0.680 176.211 176.870 0.035 0.000 0.983 169 L CA -0.648 54.201 54.840 0.016 0.000 0.822 169 L CB 2.172 44.248 42.059 0.030 0.000 1.285 169 L HN 0.083 nan 8.230 nan 0.000 0.409 170 A N 4.524 127.369 122.820 0.041 0.000 2.301 170 A HA 0.677 4.997 4.320 -0.000 0.000 0.298 170 A C -0.537 177.092 177.584 0.074 0.000 1.185 170 A CA -0.420 51.645 52.037 0.047 0.000 0.830 170 A CB 0.379 19.408 19.000 0.048 0.000 1.112 170 A HN 0.666 nan 8.150 nan 0.000 0.508 171 L N 3.600 124.862 121.223 0.066 0.000 2.290 171 L HA 0.199 4.538 4.340 -0.000 0.000 0.284 171 L C 0.072 177.004 176.870 0.103 0.000 1.078 171 L CA -0.613 54.284 54.840 0.096 0.000 0.815 171 L CB 0.469 42.548 42.059 0.032 0.000 1.162 171 L HN 0.680 nan 8.230 nan 0.000 0.435 172 N N 2.208 121.006 118.700 0.165 0.000 2.463 172 N HA 0.117 4.857 4.740 -0.000 0.000 0.270 172 N C -0.122 175.484 175.510 0.159 0.000 1.205 172 N CA -0.487 52.660 53.050 0.163 0.000 0.974 172 N CB 1.014 39.628 38.487 0.212 0.000 1.197 172 N HN 0.428 nan 8.380 nan 0.000 0.504 173 E N 1.278 121.556 120.200 0.130 0.000 2.122 173 E HA 0.055 4.405 4.350 -0.000 0.000 0.288 173 E C -0.377 176.309 176.600 0.143 0.000 1.260 173 E CA -0.025 56.443 56.400 0.114 0.000 1.344 173 E CB -0.512 29.233 29.700 0.074 0.000 1.337 173 E HN 0.516 nan 8.360 nan 0.000 0.484 174 D N -1.327 119.211 120.400 0.229 0.000 2.602 174 D HA 0.106 4.746 4.640 -0.000 0.000 0.265 174 D C 0.319 176.878 176.300 0.432 0.000 1.454 174 D CA -0.488 53.677 54.000 0.274 0.000 0.795 174 D CB -0.256 40.743 40.800 0.331 0.000 1.140 174 D HN 0.094 nan 8.370 nan 0.000 0.486 175 A N 0.259 123.296 122.820 0.361 0.000 2.462 175 A HA 0.555 4.875 4.320 -0.000 0.000 0.243 175 A C -0.135 177.659 177.584 0.350 0.000 1.076 175 A CA -0.384 51.896 52.037 0.405 0.000 0.773 175 A CB 0.949 20.091 19.000 0.237 0.000 1.010 175 A HN 0.474 nan 8.150 nan 0.000 0.493 176 V N 1.858 122.025 119.914 0.421 0.000 2.668 176 V HA 0.689 4.809 4.120 -0.000 0.000 0.304 176 V C 0.017 176.320 176.094 0.348 0.000 1.071 176 V CA 0.185 62.684 62.300 0.330 0.000 0.894 176 V CB 1.454 33.462 31.823 0.308 0.000 1.008 176 V HN 1.630 nan 8.190 nan 0.000 0.425 177 A N 5.602 128.585 122.820 0.273 0.000 2.299 177 A HA 0.934 5.254 4.320 -0.000 0.000 0.332 177 A C -1.598 176.147 177.584 0.268 0.000 1.131 177 A CA -0.594 51.594 52.037 0.251 0.000 0.844 177 A CB 1.505 20.606 19.000 0.169 0.000 1.251 177 A HN 1.514 nan 8.150 nan 0.000 0.486 178 Y N 0.035 120.380 120.300 0.074 0.000 2.362 178 Y HA 0.522 5.072 4.550 -0.000 0.000 0.326 178 Y C -0.658 175.244 175.900 0.003 0.000 1.083 178 Y CA -0.186 57.951 58.100 0.062 0.000 1.073 178 Y CB 1.865 40.395 38.460 0.117 0.000 1.211 178 Y HN 0.623 nan 8.280 nan 0.000 0.433 179 T N 5.920 120.135 114.554 -0.564 0.000 2.823 179 T HA 0.478 4.828 4.350 -0.000 0.000 0.279 179 T C -1.338 173.005 174.700 -0.596 0.000 0.998 179 T CA -0.677 61.142 62.100 -0.468 0.000 0.994 179 T CB 1.414 70.116 68.868 -0.277 0.000 0.960 179 T HN 0.644 nan 8.240 nan 0.000 0.448 180 E N 1.912 121.886 120.200 -0.376 0.000 2.287 180 E HA 0.175 4.525 4.350 -0.000 0.000 0.274 180 E C -1.638 174.868 176.600 -0.158 0.000 0.896 180 E CA -0.633 55.617 56.400 -0.249 0.000 0.788 180 E CB 1.184 30.795 29.700 -0.149 0.000 1.244 180 E HN 0.429 nan 8.360 nan 0.000 0.408 181 D N 3.603 123.915 120.400 -0.147 0.000 2.346 181 D HA 0.205 4.845 4.640 -0.000 0.000 0.260 181 D C -1.346 174.854 176.300 -0.167 0.000 1.252 181 D CA 0.360 54.252 54.000 -0.180 0.000 0.895 181 D CB 1.057 41.773 40.800 -0.138 0.000 1.097 181 D HN 0.190 nan 8.370 nan 0.000 0.489 182 V N 5.309 125.073 119.914 -0.249 0.000 3.012 182 V HA 0.327 4.447 4.120 -0.000 0.000 0.307 182 V C -1.541 174.334 176.094 -0.365 0.000 1.166 182 V CA -0.745 61.456 62.300 -0.166 0.000 0.974 182 V CB 1.977 33.801 31.823 0.001 0.000 1.040 182 V HN 0.395 nan 8.190 nan 0.000 0.428 183 Y N 4.922 125.137 120.300 -0.142 0.000 2.793 183 Y HA 0.312 4.862 4.550 -0.000 0.000 0.374 183 Y C 1.326 177.245 175.900 0.032 0.000 1.135 183 Y CA -0.488 57.414 58.100 -0.330 0.000 1.451 183 Y CB 0.398 38.360 38.460 -0.831 0.000 1.541 183 Y HN 0.846 nan 8.280 nan 0.000 0.546 184 D N 0.140 120.718 120.400 0.297 0.000 2.213 184 D HA -0.070 4.570 4.640 -0.000 0.000 0.205 184 D C 0.148 176.855 176.300 0.678 0.000 0.961 184 D CA 0.687 54.950 54.000 0.439 0.000 0.853 184 D CB 0.343 41.365 40.800 0.370 0.000 0.967 184 D HN 0.223 nan 8.370 nan 0.000 0.496 185 F N 0.158 120.432 119.950 0.539 0.000 2.639 185 F HA 0.460 4.987 4.527 -0.000 0.000 0.320 185 F C -2.151 174.021 175.800 0.621 0.000 1.128 185 F CA -1.243 57.083 58.000 0.544 0.000 1.037 185 F CB 0.936 40.143 39.000 0.346 0.000 1.288 185 F HN 0.062 nan 8.300 nan 0.000 0.463 186 W N 4.890 126.132 121.300 -0.096 0.000 2.989 186 W HA 0.728 5.388 4.660 -0.000 0.000 0.344 186 W C -2.024 174.332 176.519 -0.272 0.000 1.233 186 W CA -1.279 56.035 57.345 -0.052 0.000 1.187 186 W CB 1.303 30.847 29.460 0.140 0.000 1.443 186 W HN 0.801 nan 8.180 nan 0.000 0.573 187 R N 2.394 122.824 120.500 -0.117 0.000 2.850 187 R HA 0.380 4.720 4.340 -0.000 0.000 0.266 187 R C -2.770 173.448 176.300 -0.137 0.000 1.782 187 R CA -1.310 54.623 56.100 -0.278 0.000 1.310 187 R CB 1.042 31.226 30.300 -0.192 0.000 1.337 187 R HN 0.238 nan 8.270 nan 0.000 0.546 188 P HA 0.007 nan 4.420 nan 0.000 0.267 188 P C -0.530 176.776 177.300 0.010 0.000 1.200 188 P CA 0.133 63.178 63.100 -0.092 0.000 0.772 188 P CB 0.679 32.241 31.700 -0.230 0.000 0.855 189 T N 1.956 116.550 114.554 0.068 0.000 2.934 189 T HA 0.306 4.656 4.350 -0.000 0.000 0.306 189 T C 1.415 176.190 174.700 0.126 0.000 1.042 189 T CA 1.443 63.590 62.100 0.078 0.000 1.145 189 T CB -0.127 68.778 68.868 0.062 0.000 0.982 189 T HN 0.827 nan 8.240 nan 0.000 0.544 190 G N 2.160 111.014 108.800 0.089 0.000 2.232 190 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.226 190 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.226 190 G C 0.026 174.933 174.900 0.011 0.000 0.996 190 G CA -0.389 44.744 45.100 0.054 0.000 0.626 190 G HN 0.830 nan 8.290 nan 0.000 0.509 191 H N 1.063 120.083 119.070 -0.083 0.000 2.562 191 H HA 0.332 4.888 4.556 -0.000 0.000 0.314 191 H C 1.099 176.318 175.328 -0.182 0.000 1.079 191 H CA 0.091 56.063 56.048 -0.127 0.000 1.349 191 H CB 1.283 30.966 29.762 -0.132 0.000 1.432 191 H HN 0.250 nan 8.280 nan 0.000 0.479 192 K N 2.817 123.070 120.400 -0.245 0.000 2.103 192 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 192 K C -0.242 176.075 176.600 -0.472 0.000 1.052 192 K CA 1.202 57.205 56.287 -0.474 0.000 0.945 192 K CB 0.262 32.235 32.500 -0.878 0.000 0.722 192 K HN 0.380 nan 8.250 nan 0.000 0.443 193 Y N -0.041 120.291 120.300 0.052 0.000 2.549 193 Y HA 0.350 4.900 4.550 -0.000 0.000 0.339 193 Y C -2.452 173.400 175.900 -0.079 0.000 1.053 193 Y CA -3.872 54.240 58.100 0.020 0.000 1.105 193 Y CB 0.298 38.810 38.460 0.086 0.000 1.258 193 Y HN -0.186 nan 8.280 nan 0.000 0.478 194 P HA 0.218 nan 4.420 nan 0.000 0.272 194 P C -0.901 176.192 177.300 -0.345 0.000 1.230 194 P CA -0.249 62.602 63.100 -0.414 0.000 0.788 194 P CB 0.670 31.855 31.700 -0.859 0.000 0.949 195 L N 1.766 122.584 121.223 -0.675 0.000 2.307 195 L HA 0.618 4.958 4.340 -0.000 0.000 0.282 195 L C -0.080 176.483 176.870 -0.512 0.000 1.051 195 L CA -0.626 53.794 54.840 -0.699 0.000 0.804 195 L CB 1.513 42.719 42.059 -1.422 0.000 1.197 195 L HN 0.120 nan 8.230 nan 0.000 0.431 196 V N 3.080 122.920 119.914 -0.122 0.000 2.668 196 V HA 0.324 4.444 4.120 -0.000 0.000 0.304 196 V C -1.350 174.882 176.094 0.230 0.000 1.071 196 V CA -0.527 61.879 62.300 0.178 0.000 0.894 196 V CB 2.128 34.140 31.823 0.315 0.000 1.008 196 V HN 0.777 nan 8.190 nan 0.000 0.425 197 D N 4.725 125.336 120.400 0.352 0.000 2.428 197 D HA 0.336 4.976 4.640 -0.000 0.000 0.221 197 D C 1.205 177.648 176.300 0.238 0.000 1.123 197 D CA 0.498 54.674 54.000 0.294 0.000 0.869 197 D CB 1.629 42.642 40.800 0.354 0.000 1.032 197 D HN 0.739 nan 8.370 nan 0.000 0.506 198 G N 2.995 111.901 108.800 0.177 0.000 2.479 198 G HA2 -0.210 3.750 3.960 -0.000 0.000 0.220 198 G HA3 -0.210 3.750 3.960 -0.000 0.000 0.220 198 G C 1.176 176.163 174.900 0.145 0.000 1.115 198 G CA 0.736 45.926 45.100 0.150 0.000 0.757 198 G HN 0.594 nan 8.290 nan 0.000 0.560 199 A N -0.617 122.290 122.820 0.145 0.000 2.259 199 A HA 0.577 4.897 4.320 -0.000 0.000 0.208 199 A C 1.762 179.429 177.584 0.138 0.000 1.201 199 A CA 0.429 52.541 52.037 0.126 0.000 0.824 199 A CB -0.043 19.024 19.000 0.111 0.000 0.838 199 A HN 0.378 nan 8.150 nan 0.000 0.485 200 L N -2.317 119.010 121.223 0.173 0.000 2.885 200 L HA -0.000 4.340 4.340 -0.000 0.000 0.263 200 L C 2.506 179.502 176.870 0.210 0.000 1.033 200 L CA 0.855 55.803 54.840 0.181 0.000 1.051 200 L CB -0.447 41.730 42.059 0.197 0.000 1.860 200 L HN 0.374 nan 8.230 nan 0.000 0.544 201 S N 1.152 117.001 115.700 0.248 0.000 2.372 201 S HA -0.327 4.143 4.470 -0.000 0.000 0.227 201 S C 1.887 176.616 174.600 0.215 0.000 1.044 201 S CA 2.066 60.428 58.200 0.270 0.000 1.050 201 S CB -0.367 63.007 63.200 0.289 0.000 0.901 201 S HN 0.411 nan 8.310 nan 0.000 0.447 202 K N 1.199 121.709 120.400 0.183 0.000 1.973 202 K HA -0.191 4.129 4.320 -0.000 0.000 0.212 202 K C 1.737 178.429 176.600 0.155 0.000 1.047 202 K CA 1.990 58.378 56.287 0.168 0.000 0.937 202 K CB -0.621 31.964 32.500 0.142 0.000 0.721 202 K HN 0.301 nan 8.250 nan 0.000 0.440 203 D N 0.542 121.012 120.400 0.117 0.000 2.123 203 D HA -0.162 4.478 4.640 -0.000 0.000 0.196 203 D C 1.801 178.150 176.300 0.082 0.000 0.992 203 D CA 1.494 55.541 54.000 0.078 0.000 0.833 203 D CB -0.299 40.546 40.800 0.076 0.000 0.954 203 D HN 0.426 nan 8.370 nan 0.000 0.455 204 A N -0.017 122.885 122.820 0.137 0.000 1.898 204 A HA -0.198 4.122 4.320 -0.000 0.000 0.216 204 A C 2.193 179.829 177.584 0.087 0.000 1.181 204 A CA 1.362 53.504 52.037 0.175 0.000 0.620 204 A CB -1.067 18.097 19.000 0.274 0.000 0.819 204 A HN 0.432 nan 8.150 nan 0.000 0.442 205 Y N 0.349 120.511 120.300 -0.231 0.000 2.145 205 Y HA -0.178 4.372 4.550 -0.000 0.000 0.286 205 Y C 2.006 177.735 175.900 -0.284 0.000 1.145 205 Y CA 1.950 59.653 58.100 -0.663 0.000 1.148 205 Y CB -0.181 38.010 38.460 -0.448 0.000 0.981 205 Y HN 0.244 nan 8.280 nan 0.000 0.507 206 I N 0.384 120.785 120.570 -0.282 0.000 2.315 206 I HA -0.257 3.912 4.170 -0.000 0.000 0.248 206 I C 2.701 178.669 176.117 -0.248 0.000 1.117 206 I CA 1.460 62.539 61.300 -0.368 0.000 1.404 206 I CB -0.472 37.385 38.000 -0.238 0.000 1.071 206 I HN 0.224 nan 8.210 nan 0.000 0.419 207 R N 0.572 121.005 120.500 -0.111 0.000 2.081 207 R HA -0.186 4.154 4.340 -0.000 0.000 0.235 207 R C 2.493 178.774 176.300 -0.032 0.000 1.131 207 R CA 1.846 57.911 56.100 -0.058 0.000 0.960 207 R CB -0.222 30.098 30.300 0.034 0.000 0.856 207 R HN 0.173 nan 8.270 nan 0.000 0.436 208 S N -0.220 115.533 115.700 0.089 0.000 2.368 208 S HA -0.160 4.309 4.470 -0.000 0.000 0.225 208 S C 1.665 176.315 174.600 0.084 0.000 1.030 208 S CA 1.107 59.486 58.200 0.297 0.000 0.999 208 S CB -0.424 63.145 63.200 0.614 0.000 0.844 208 S HN 0.438 nan 8.310 nan 0.000 0.459 209 F N 2.341 121.956 119.950 -0.558 0.000 2.075 209 F HA -0.024 4.503 4.527 -0.000 0.000 0.297 209 F C 2.490 177.896 175.800 -0.657 0.000 1.113 209 F CA 2.012 59.224 58.000 -1.313 0.000 1.218 209 F CB -1.372 36.751 39.000 -1.461 0.000 0.984 209 F HN 0.268 nan 8.300 nan 0.000 0.472 210 Q N 0.176 119.823 119.800 -0.256 0.000 2.050 210 Q HA -0.200 4.140 4.340 -0.000 0.000 0.202 210 Q C 2.175 178.075 176.000 -0.167 0.000 0.980 210 Q CA 1.903 57.573 55.803 -0.221 0.000 0.840 210 Q CB -0.405 28.190 28.738 -0.237 0.000 0.898 210 Q HN 0.349 nan 8.270 nan 0.000 0.424 211 Q N -0.493 119.147 119.800 -0.265 0.000 2.084 211 Q HA -0.085 4.255 4.340 -0.000 0.000 0.202 211 Q C 2.282 178.101 176.000 -0.301 0.000 0.978 211 Q CA 1.696 57.229 55.803 -0.450 0.000 0.844 211 Q CB -0.415 27.674 28.738 -1.083 0.000 0.898 211 Q HN 0.332 nan 8.270 nan 0.000 0.426 212 S N 0.567 116.207 115.700 -0.100 0.000 2.355 212 S HA -0.116 4.354 4.470 -0.000 0.000 0.222 212 S C 1.350 176.019 174.600 0.115 0.000 1.031 212 S CA 0.879 59.169 58.200 0.149 0.000 0.993 212 S CB -0.440 63.019 63.200 0.431 0.000 0.859 212 S HN 0.595 nan 8.310 nan 0.000 0.453 213 W N 3.012 124.222 121.300 -0.151 0.000 2.358 213 W HA -0.166 4.494 4.660 -0.000 0.000 0.303 213 W C 1.396 177.777 176.519 -0.229 0.000 1.208 213 W CA 1.239 58.340 57.345 -0.406 0.000 1.274 213 W CB -0.529 28.641 29.460 -0.483 0.000 1.138 213 W HN 0.272 nan 8.180 nan 0.000 0.515 214 N N 1.131 119.581 118.700 -0.416 0.000 2.069 214 N HA -0.235 4.505 4.740 -0.000 0.000 0.191 214 N C 1.508 176.791 175.510 -0.378 0.000 1.031 214 N CA 2.188 54.959 53.050 -0.466 0.000 0.852 214 N CB -0.870 37.467 38.487 -0.251 0.000 1.018 214 N HN 0.241 nan 8.380 nan 0.000 0.423 215 E N 0.085 120.151 120.200 -0.224 0.000 2.106 215 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 215 E C 1.890 178.410 176.600 -0.133 0.000 0.984 215 E CA 0.736 57.056 56.400 -0.133 0.000 0.806 215 E CB -0.397 29.284 29.700 -0.031 0.000 0.750 215 E HN 0.470 nan 8.360 nan 0.000 0.458 216 Y N 0.321 120.463 120.300 -0.263 0.000 2.145 216 Y HA -0.151 4.399 4.550 -0.000 0.000 0.286 216 Y C 2.097 177.773 175.900 -0.373 0.000 1.145 216 Y CA 2.086 60.057 58.100 -0.215 0.000 1.148 216 Y CB -0.733 37.627 38.460 -0.167 0.000 0.981 216 Y HN 0.099 nan 8.280 nan 0.000 0.507 217 A N 0.546 123.021 122.820 -0.575 0.000 1.908 217 A HA -0.244 4.076 4.320 -0.000 0.000 0.218 217 A C 2.324 179.676 177.584 -0.386 0.000 1.181 217 A CA 2.066 53.721 52.037 -0.636 0.000 0.627 217 A CB -0.829 17.571 19.000 -0.999 0.000 0.818 217 A HN 0.561 nan 8.150 nan 0.000 0.445 218 K N -0.498 119.704 120.400 -0.330 0.000 2.025 218 K HA -0.138 4.182 4.320 -0.000 0.000 0.207 218 K C 2.292 178.778 176.600 -0.191 0.000 1.049 218 K CA 1.363 57.520 56.287 -0.217 0.000 0.933 218 K CB -0.197 32.199 32.500 -0.174 0.000 0.714 218 K HN 0.440 nan 8.250 nan 0.000 0.438 219 R N -0.164 120.210 120.500 -0.210 0.000 2.092 219 R HA -0.072 4.268 4.340 -0.000 0.000 0.231 219 R C 2.206 178.378 176.300 -0.212 0.000 1.119 219 R CA 1.197 57.190 56.100 -0.180 0.000 0.970 219 R CB -0.022 30.186 30.300 -0.155 0.000 0.864 219 R HN 0.284 nan 8.270 nan 0.000 0.440 220 Q N -0.806 118.794 119.800 -0.333 0.000 2.408 220 Q HA 0.110 4.450 4.340 -0.000 0.000 0.205 220 Q C 0.895 176.786 176.000 -0.182 0.000 0.919 220 Q CA 0.750 56.375 55.803 -0.297 0.000 0.932 220 Q CB 0.864 29.294 28.738 -0.513 0.000 1.058 220 Q HN 0.521 nan 8.270 nan 0.000 0.517 221 G N 1.933 110.630 108.800 -0.173 0.000 2.273 221 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.280 221 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.280 221 G C -0.167 174.689 174.900 -0.073 0.000 1.047 221 G CA 0.688 45.723 45.100 -0.109 0.000 0.869 221 G HN 0.256 nan 8.290 nan 0.000 0.502 222 K N -0.596 119.761 120.400 -0.072 0.000 2.313 222 K HA 0.833 5.153 4.320 -0.000 0.000 0.235 222 K C 0.262 176.937 176.600 0.126 0.000 1.035 222 K CA -0.206 56.107 56.287 0.044 0.000 0.868 222 K CB 1.918 34.507 32.500 0.148 0.000 1.232 222 K HN 0.528 nan 8.250 nan 0.000 0.459 223 S N -0.697 115.167 115.700 0.273 0.000 2.651 223 S HA 0.336 4.806 4.470 -0.000 0.000 0.279 223 S C 0.783 175.732 174.600 0.583 0.000 1.148 223 S CA -0.914 57.543 58.200 0.428 0.000 0.837 223 S CB 0.555 63.886 63.200 0.218 0.000 1.138 223 S HN 0.547 nan 8.310 nan 0.000 0.478 224 L N 0.769 122.291 121.223 0.499 0.000 2.127 224 L HA -0.070 4.270 4.340 -0.000 0.000 0.211 224 L C 2.937 179.966 176.870 0.265 0.000 1.089 224 L CA 1.621 56.640 54.840 0.297 0.000 0.757 224 L CB -0.950 41.102 42.059 -0.013 0.000 0.899 224 L HN 0.944 nan 8.230 nan 0.000 0.434 225 A N -0.368 122.554 122.820 0.169 0.000 2.076 225 A HA -0.207 4.113 4.320 -0.000 0.000 0.220 225 A C 1.740 179.360 177.584 0.060 0.000 1.160 225 A CA 1.685 53.781 52.037 0.097 0.000 0.653 225 A CB -0.387 18.653 19.000 0.066 0.000 0.801 225 A HN 0.389 nan 8.150 nan 0.000 0.455 226 D N -1.372 119.037 120.400 0.014 0.000 2.363 226 D HA 0.088 4.728 4.640 -0.000 0.000 0.220 226 D C -0.491 175.605 176.300 -0.340 0.000 0.994 226 D CA 0.453 54.341 54.000 -0.186 0.000 0.890 226 D CB -0.031 40.586 40.800 -0.306 0.000 0.906 226 D HN 0.420 nan 8.370 nan 0.000 0.530 227 F N -0.044 119.976 119.950 0.117 0.000 2.443 227 F HA 0.420 4.947 4.527 -0.000 0.000 0.335 227 F C 1.312 177.145 175.800 0.055 0.000 1.104 227 F CA -0.975 57.083 58.000 0.096 0.000 1.013 227 F CB 1.703 40.766 39.000 0.104 0.000 1.136 227 F HN -0.237 nan 8.300 nan 0.000 0.470 228 A N 1.789 124.739 122.820 0.218 0.000 1.968 228 A HA 0.172 4.492 4.320 -0.000 0.000 0.217 228 A C 0.844 178.501 177.584 0.122 0.000 1.169 228 A CA 1.408 53.523 52.037 0.129 0.000 0.638 228 A CB -0.131 18.923 19.000 0.091 0.000 0.812 228 A HN 0.588 nan 8.150 nan 0.000 0.446 229 S N -2.485 113.305 115.700 0.150 0.000 2.578 229 S HA 0.564 5.034 4.470 -0.000 0.000 0.272 229 S C -1.553 173.075 174.600 0.047 0.000 1.145 229 S CA -0.752 57.499 58.200 0.084 0.000 0.835 229 S CB 0.338 63.557 63.200 0.033 0.000 1.104 229 S HN 0.287 nan 8.310 nan 0.000 0.458 230 L N 1.669 122.909 121.223 0.027 0.000 2.334 230 L HA 0.787 5.127 4.340 -0.000 0.000 0.270 230 L C -0.503 176.365 176.870 -0.004 0.000 1.018 230 L CA -0.873 53.969 54.840 0.005 0.000 0.811 230 L CB 1.843 43.997 42.059 0.158 0.000 1.271 230 L HN 0.744 nan 8.230 nan 0.000 0.443 231 C N 2.973 122.237 119.300 -0.061 0.000 2.551 231 C HA 0.790 5.250 4.460 -0.000 0.000 0.332 231 C C -0.878 174.045 174.990 -0.111 0.000 1.139 231 C CA -0.651 58.246 59.018 -0.201 0.000 1.328 231 C CB 0.384 27.978 27.740 -0.243 0.000 1.903 231 C HN 0.645 nan 8.230 nan 0.000 0.459 232 F N 2.541 122.447 119.950 -0.073 0.000 2.686 232 F HA 0.585 5.111 4.527 -0.000 0.000 0.311 232 F C -0.520 175.285 175.800 0.008 0.000 1.128 232 F CA -1.110 56.848 58.000 -0.070 0.000 0.946 232 F CB 0.377 39.369 39.000 -0.014 0.000 1.336 232 F HN 0.713 nan 8.300 nan 0.000 0.457 233 H N 1.273 120.457 119.070 0.189 0.000 2.928 233 H HA 0.525 5.081 4.556 -0.000 0.000 0.338 233 H C -0.857 174.670 175.328 0.332 0.000 1.047 233 H CA 0.425 56.562 56.048 0.148 0.000 1.435 233 H CB 0.897 30.729 29.762 0.116 0.000 1.428 233 H HN 0.849 nan 8.280 nan 0.000 0.590 234 V N 3.731 123.255 119.914 -0.650 0.000 2.777 234 V HA 0.346 4.466 4.120 -0.000 0.000 0.306 234 V C -2.581 173.093 176.094 -0.700 0.000 1.112 234 V CA -1.556 60.432 62.300 -0.520 0.000 0.917 234 V CB 2.373 34.095 31.823 -0.168 0.000 1.018 234 V HN 0.755 nan 8.190 nan 0.000 0.426 235 P HA 0.137 nan 4.420 nan 0.000 0.227 235 P C -0.105 177.236 177.300 0.068 0.000 1.161 235 P CA 0.961 63.946 63.100 -0.191 0.000 0.788 235 P CB -0.049 31.593 31.700 -0.098 0.000 0.822 236 F N -3.857 116.004 119.950 -0.148 0.000 2.651 236 F HA 0.331 4.858 4.527 -0.000 0.000 0.327 236 F C 1.150 176.917 175.800 -0.055 0.000 1.133 236 F CA -0.667 57.268 58.000 -0.108 0.000 1.076 236 F CB -0.834 38.106 39.000 -0.100 0.000 1.315 236 F HN -0.304 nan 8.300 nan 0.000 0.499 237 T N -0.718 113.867 114.554 0.051 0.000 2.731 237 T HA -0.357 3.993 4.350 -0.000 0.000 0.263 237 T C 1.730 176.527 174.700 0.161 0.000 1.033 237 T CA 3.181 65.314 62.100 0.055 0.000 1.160 237 T CB -0.862 68.000 68.868 -0.011 0.000 0.849 237 T HN 1.123 nan 8.240 nan 0.000 0.469 238 K N 1.041 121.557 120.400 0.192 0.000 1.973 238 K HA 0.175 4.495 4.320 -0.000 0.000 0.210 238 K C 2.313 178.926 176.600 0.022 0.000 1.045 238 K CA 1.989 58.385 56.287 0.182 0.000 0.937 238 K CB -1.280 31.416 32.500 0.325 0.000 0.721 238 K HN 0.494 nan 8.250 nan 0.000 0.438 239 M N 1.305 120.705 119.600 -0.333 0.000 2.116 239 M HA -0.126 4.354 4.480 -0.000 0.000 0.255 239 M C 2.214 178.500 176.300 -0.022 0.000 1.075 239 M CA 2.419 57.448 55.300 -0.451 0.000 1.087 239 M CB -1.002 30.788 32.600 -1.351 0.000 1.340 239 M HN 0.468 nan 8.290 nan 0.000 0.402 240 G N -0.664 108.179 108.800 0.071 0.000 2.453 240 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.215 240 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.215 240 G C 1.476 176.464 174.900 0.146 0.000 1.201 240 G CA 1.334 46.717 45.100 0.470 0.000 0.784 240 G HN 0.492 nan 8.290 nan 0.000 0.545 241 K N 0.733 121.054 120.400 -0.131 0.000 2.097 241 K HA -0.222 4.098 4.320 -0.000 0.000 0.214 241 K C 2.628 179.125 176.600 -0.173 0.000 1.052 241 K CA 2.179 58.284 56.287 -0.303 0.000 0.932 241 K CB -0.536 31.925 32.500 -0.065 0.000 0.716 241 K HN 0.231 nan 8.250 nan 0.000 0.455 242 K N -0.580 119.776 120.400 -0.073 0.000 2.057 242 K HA -0.003 4.317 4.320 -0.000 0.000 0.207 242 K C 2.365 178.862 176.600 -0.171 0.000 1.049 242 K CA 1.173 57.410 56.287 -0.082 0.000 0.931 242 K CB -1.119 31.372 32.500 -0.015 0.000 0.714 242 K HN 0.527 nan 8.250 nan 0.000 0.440 243 A N 0.967 123.682 122.820 -0.175 0.000 1.902 243 A HA -0.094 4.226 4.320 -0.000 0.000 0.217 243 A C 2.238 179.440 177.584 -0.637 0.000 1.181 243 A CA 1.824 53.600 52.037 -0.436 0.000 0.623 243 A CB -0.631 18.070 19.000 -0.498 0.000 0.818 243 A HN 0.344 nan 8.150 nan 0.000 0.443 244 L N -0.118 120.818 121.223 -0.479 0.000 1.989 244 L HA -0.182 4.158 4.340 -0.000 0.000 0.211 244 L C 2.175 178.800 176.870 -0.408 0.000 1.071 244 L CA 2.512 57.079 54.840 -0.455 0.000 0.749 244 L CB -0.609 41.298 42.059 -0.254 0.000 0.890 244 L HN 0.355 nan 8.230 nan 0.000 0.431 245 E N -0.670 119.350 120.200 -0.300 0.000 2.204 245 E HA -0.201 4.149 4.350 -0.000 0.000 0.195 245 E C 2.343 178.787 176.600 -0.260 0.000 0.990 245 E CA 1.232 57.492 56.400 -0.234 0.000 0.821 245 E CB -0.430 29.172 29.700 -0.164 0.000 0.750 245 E HN 0.563 nan 8.360 nan 0.000 0.477 246 S N -0.237 115.268 115.700 -0.325 0.000 2.515 246 S HA -0.025 4.445 4.470 -0.000 0.000 0.231 246 S C 1.591 175.960 174.600 -0.386 0.000 0.987 246 S CA 0.275 58.282 58.200 -0.322 0.000 0.936 246 S CB 0.118 63.113 63.200 -0.341 0.000 0.766 246 S HN 0.085 nan 8.310 nan 0.000 0.528 247 I N 1.522 121.791 120.570 -0.502 0.000 2.899 247 I HA 0.156 4.326 4.170 -0.000 0.000 0.257 247 I C 1.931 177.816 176.117 -0.386 0.000 1.115 247 I CA 0.562 61.532 61.300 -0.550 0.000 1.451 247 I CB -1.209 36.236 38.000 -0.925 0.000 1.251 247 I HN 0.365 nan 8.210 nan 0.000 0.456 248 I N 0.683 121.045 120.570 -0.348 0.000 3.456 248 I HA -0.085 4.085 4.170 -0.000 0.000 0.291 248 I C 1.277 177.301 176.117 -0.156 0.000 1.307 248 I CA 0.630 61.793 61.300 -0.229 0.000 1.333 248 I CB -0.767 37.119 38.000 -0.191 0.000 1.032 248 I HN 0.182 nan 8.210 nan 0.000 0.506 249 D N 1.630 121.933 120.400 -0.162 0.000 2.358 249 D HA -0.104 4.536 4.640 -0.000 0.000 0.241 249 D C 1.031 177.281 176.300 -0.083 0.000 1.094 249 D CA 1.023 54.954 54.000 -0.115 0.000 0.907 249 D CB -0.392 40.335 40.800 -0.121 0.000 0.893 249 D HN 0.678 nan 8.370 nan 0.000 0.528 250 N N -0.358 118.297 118.700 -0.076 0.000 2.104 250 N HA 0.365 5.105 4.740 -0.000 0.000 0.227 250 N C 0.909 176.403 175.510 -0.027 0.000 1.321 250 N CA 0.213 53.238 53.050 -0.043 0.000 0.877 250 N CB 0.340 38.810 38.487 -0.029 0.000 1.117 250 N HN 0.382 nan 8.380 nan 0.000 0.486 251 A N 1.571 124.369 122.820 -0.038 0.000 2.366 251 A HA 0.480 4.800 4.320 -0.000 0.000 0.249 251 A C 0.145 177.720 177.584 -0.016 0.000 1.084 251 A CA 0.259 52.285 52.037 -0.019 0.000 0.794 251 A CB -0.040 18.940 19.000 -0.033 0.000 1.034 251 A HN 0.670 nan 8.150 nan 0.000 0.491 252 D N 0.369 120.767 120.400 -0.003 0.000 2.371 252 D HA 0.042 4.682 4.640 -0.000 0.000 0.242 252 D C 0.745 177.041 176.300 -0.006 0.000 1.218 252 D CA 0.033 54.031 54.000 -0.003 0.000 0.945 252 D CB 0.212 41.014 40.800 0.005 0.000 1.137 252 D HN 0.619 nan 8.370 nan 0.000 0.464 253 E N -0.305 119.892 120.200 -0.005 0.000 2.085 253 E HA -0.177 4.173 4.350 -0.000 0.000 0.194 253 E C 1.865 178.465 176.600 -0.000 0.000 0.994 253 E CA 1.732 58.129 56.400 -0.005 0.000 0.801 253 E CB -0.370 29.328 29.700 -0.004 0.000 0.743 253 E HN 0.573 nan 8.360 nan 0.000 0.453 254 T N 0.822 115.379 114.554 0.005 0.000 2.746 254 T HA -0.132 4.218 4.350 -0.000 0.000 0.267 254 T C 2.069 176.777 174.700 0.014 0.000 1.039 254 T CA 1.770 63.877 62.100 0.010 0.000 1.142 254 T CB -0.395 68.481 68.868 0.013 0.000 0.866 254 T HN 0.190 nan 8.240 nan 0.000 0.444 255 T N 2.281 116.843 114.554 0.014 0.000 2.777 255 T HA -0.100 4.250 4.350 -0.000 0.000 0.266 255 T C 2.172 176.874 174.700 0.005 0.000 1.040 255 T CA 1.069 63.180 62.100 0.018 0.000 1.141 255 T CB -0.274 68.606 68.868 0.021 0.000 0.868 255 T HN 0.479 nan 8.240 nan 0.000 0.444 256 Q N 0.581 120.375 119.800 -0.010 0.000 2.050 256 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 256 Q C 2.430 178.426 176.000 -0.008 0.000 0.980 256 Q CA 1.344 57.133 55.803 -0.023 0.000 0.840 256 Q CB -0.162 28.557 28.738 -0.031 0.000 0.898 256 Q HN 0.611 nan 8.270 nan 0.000 0.424 257 E N 1.031 121.231 120.200 0.000 0.000 2.077 257 E HA -0.232 4.118 4.350 -0.000 0.000 0.193 257 E C 2.126 178.736 176.600 0.017 0.000 0.989 257 E CA 0.826 57.231 56.400 0.008 0.000 0.800 257 E CB 0.052 29.757 29.700 0.009 0.000 0.746 257 E HN 0.160 nan 8.360 nan 0.000 0.452 258 R N 0.284 120.796 120.500 0.021 0.000 2.073 258 R HA -0.109 4.231 4.340 -0.000 0.000 0.234 258 R C 2.538 178.861 176.300 0.038 0.000 1.134 258 R CA 1.323 57.442 56.100 0.031 0.000 0.952 258 R CB -0.209 30.114 30.300 0.038 0.000 0.850 258 R HN 0.240 nan 8.270 nan 0.000 0.433 259 L N -0.030 121.214 121.223 0.035 0.000 2.141 259 L HA -0.109 4.231 4.340 -0.000 0.000 0.209 259 L C 2.664 179.573 176.870 0.064 0.000 1.094 259 L CA 1.244 56.111 54.840 0.044 0.000 0.763 259 L CB -0.375 41.691 42.059 0.012 0.000 0.908 259 L HN 0.226 nan 8.230 nan 0.000 0.437 260 R N -0.664 119.862 120.500 0.043 0.000 2.075 260 R HA -0.125 4.215 4.340 -0.000 0.000 0.232 260 R C 2.653 179.008 176.300 0.090 0.000 1.126 260 R CA 1.460 57.599 56.100 0.065 0.000 0.963 260 R CB -0.326 29.990 30.300 0.026 0.000 0.858 260 R HN 0.180 nan 8.270 nan 0.000 0.435 261 S N -0.227 115.505 115.700 0.052 0.000 2.368 261 S HA -0.083 4.387 4.470 -0.000 0.000 0.224 261 S C 2.027 176.640 174.600 0.022 0.000 1.029 261 S CA 1.384 59.604 58.200 0.034 0.000 0.988 261 S CB -0.313 62.900 63.200 0.023 0.000 0.838 261 S HN 0.524 nan 8.310 nan 0.000 0.462 262 G N -0.573 108.247 108.800 0.033 0.000 2.422 262 G HA2 -0.196 3.764 3.960 -0.000 0.000 0.218 262 G HA3 -0.196 3.764 3.960 -0.000 0.000 0.218 262 G C 1.286 176.172 174.900 -0.022 0.000 1.146 262 G CA 0.912 46.016 45.100 0.006 0.000 0.769 262 G HN 0.617 nan 8.290 nan 0.000 0.547 263 Y N 1.535 121.782 120.300 -0.087 0.000 2.181 263 Y HA -0.081 4.469 4.550 -0.000 0.000 0.288 263 Y C 2.761 178.573 175.900 -0.146 0.000 1.146 263 Y CA 1.827 59.840 58.100 -0.145 0.000 1.164 263 Y CB 0.048 38.451 38.460 -0.094 0.000 0.982 263 Y HN 0.152 nan 8.280 nan 0.000 0.515 264 E N 0.254 120.380 120.200 -0.124 0.000 2.118 264 E HA -0.204 4.146 4.350 -0.000 0.000 0.195 264 E C 1.810 178.269 176.600 -0.235 0.000 0.992 264 E CA 1.469 57.760 56.400 -0.181 0.000 0.804 264 E CB -0.375 29.298 29.700 -0.045 0.000 0.741 264 E HN 0.596 nan 8.360 nan 0.000 0.458 265 D N 0.353 120.640 120.400 -0.188 0.000 2.144 265 D HA -0.068 4.572 4.640 -0.000 0.000 0.200 265 D C 1.795 177.918 176.300 -0.296 0.000 0.978 265 D CA 1.261 55.144 54.000 -0.195 0.000 0.833 265 D CB -0.100 40.622 40.800 -0.130 0.000 0.961 265 D HN 0.142 nan 8.370 nan 0.000 0.470 266 A N 0.628 123.238 122.820 -0.350 0.000 1.969 266 A HA -0.093 4.227 4.320 -0.000 0.000 0.218 266 A C 2.194 179.489 177.584 -0.482 0.000 1.169 266 A CA 1.486 53.277 52.037 -0.410 0.000 0.635 266 A CB -0.318 18.429 19.000 -0.421 0.000 0.810 266 A HN 0.237 nan 8.150 nan 0.000 0.445 267 V N -2.688 116.878 119.914 -0.580 0.000 3.647 267 V HA 0.097 4.217 4.120 -0.000 0.000 0.279 267 V C 1.352 177.257 176.094 -0.316 0.000 1.314 267 V CA 1.190 63.191 62.300 -0.498 0.000 1.125 267 V CB -0.328 31.101 31.823 -0.656 0.000 0.907 267 V HN 0.389 nan 8.190 nan 0.000 0.434 268 D N 0.924 121.161 120.400 -0.271 0.000 2.103 268 D HA -0.260 4.380 4.640 -0.000 0.000 0.190 268 D C 1.859 178.222 176.300 0.105 0.000 0.997 268 D CA 2.312 56.252 54.000 -0.100 0.000 0.833 268 D CB -0.213 40.520 40.800 -0.110 0.000 0.961 268 D HN 0.467 nan 8.370 nan 0.000 0.447 269 Y N 0.583 120.851 120.300 -0.054 0.000 2.224 269 Y HA -0.077 4.473 4.550 -0.000 0.000 0.289 269 Y C 2.229 178.073 175.900 -0.094 0.000 1.146 269 Y CA 1.167 59.252 58.100 -0.025 0.000 1.182 269 Y CB -1.267 37.067 38.460 -0.209 0.000 0.983 269 Y HN 0.105 nan 8.280 nan 0.000 0.524 270 N N 0.061 118.736 118.700 -0.041 0.000 2.205 270 N HA -0.149 4.591 4.740 -0.000 0.000 0.186 270 N C 1.722 177.138 175.510 -0.156 0.000 1.015 270 N CA 1.081 54.057 53.050 -0.122 0.000 0.862 270 N CB -0.335 38.046 38.487 -0.177 0.000 0.986 270 N HN 0.273 nan 8.380 nan 0.000 0.429 271 R N -0.529 119.818 120.500 -0.255 0.000 2.159 271 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 271 R C 0.623 176.593 176.300 -0.549 0.000 1.131 271 R CA 1.071 56.900 56.100 -0.451 0.000 0.982 271 R CB -0.182 29.705 30.300 -0.688 0.000 0.868 271 R HN 0.428 nan 8.270 nan 0.000 0.453 272 Y N -1.527 118.729 120.300 -0.074 0.000 2.524 272 Y HA 0.143 4.693 4.550 -0.000 0.000 0.266 272 Y C 1.359 177.189 175.900 -0.116 0.000 1.180 272 Y CA -0.245 57.786 58.100 -0.115 0.000 1.244 272 Y CB 0.746 39.122 38.460 -0.140 0.000 1.125 272 Y HN -0.196 nan 8.280 nan 0.000 0.524 273 V N -2.074 117.834 119.914 -0.010 0.000 3.102 273 V HA 0.630 4.750 4.120 -0.000 0.000 0.225 273 V C 1.033 177.100 176.094 -0.045 0.000 1.301 273 V CA 0.545 62.832 62.300 -0.021 0.000 1.308 273 V CB 0.387 32.187 31.823 -0.037 0.000 1.129 273 V HN 0.364 nan 8.190 nan 0.000 0.502 274 G N 1.124 109.884 108.800 -0.067 0.000 2.483 274 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.521 274 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.521 274 G C -0.815 174.051 174.900 -0.057 0.000 1.278 274 G CA -0.134 44.928 45.100 -0.064 0.000 0.965 274 G HN 0.409 nan 8.290 nan 0.000 0.504 275 N N 0.447 119.124 118.700 -0.039 0.000 2.475 275 N HA 0.385 5.125 4.740 -0.000 0.000 0.267 275 N C 1.196 176.630 175.510 -0.126 0.000 1.169 275 N CA 0.135 53.162 53.050 -0.038 0.000 0.947 275 N CB 0.306 38.817 38.487 0.041 0.000 1.061 275 N HN 1.084 nan 8.380 nan 0.000 0.466 276 I N 1.219 121.754 120.570 -0.057 0.000 3.569 276 I HA 0.225 4.395 4.170 -0.000 0.000 0.334 276 I C -0.178 175.995 176.117 0.095 0.000 1.570 276 I CA -0.642 60.626 61.300 -0.054 0.000 1.082 276 I CB -0.298 37.707 38.000 0.008 0.000 1.323 276 I HN 0.228 nan 8.210 nan 0.000 0.489 277 Y N 1.450 121.822 120.300 0.121 0.000 2.796 277 Y HA -0.484 4.066 4.550 -0.000 0.000 0.472 277 Y C 2.644 178.600 175.900 0.093 0.000 1.126 277 Y CA 2.306 60.471 58.100 0.110 0.000 2.780 277 Y CB -1.967 36.534 38.460 0.068 0.000 1.152 277 Y HN 0.518 nan 8.280 nan 0.000 0.616 278 T N -1.818 112.889 114.554 0.255 0.000 2.822 278 T HA -0.062 4.288 4.350 -0.000 0.000 0.270 278 T C 1.829 176.651 174.700 0.203 0.000 1.064 278 T CA 1.826 64.014 62.100 0.147 0.000 1.131 278 T CB -1.058 67.863 68.868 0.089 0.000 0.858 278 T HN 0.818 nan 8.240 nan 0.000 0.483 279 G N 0.136 109.055 108.800 0.198 0.000 2.880 279 G HA2 0.133 4.093 3.960 -0.000 0.000 0.209 279 G HA3 0.133 4.093 3.960 -0.000 0.000 0.209 279 G C 1.634 176.625 174.900 0.152 0.000 1.157 279 G CA 0.401 45.621 45.100 0.200 0.000 0.779 279 G HN 0.523 nan 8.290 nan 0.000 0.539 280 S N 0.680 116.468 115.700 0.147 0.000 2.353 280 S HA -0.179 4.291 4.470 -0.000 0.000 0.222 280 S C 2.174 176.749 174.600 -0.041 0.000 1.035 280 S CA 1.357 59.593 58.200 0.059 0.000 1.025 280 S CB -0.313 62.953 63.200 0.111 0.000 0.902 280 S HN 0.326 nan 8.310 nan 0.000 0.440 281 L N 0.709 121.900 121.223 -0.052 0.000 2.042 281 L HA -0.097 4.243 4.340 -0.000 0.000 0.210 281 L C 1.842 178.420 176.870 -0.487 0.000 1.076 281 L CA 1.837 56.481 54.840 -0.326 0.000 0.749 281 L CB -0.846 40.902 42.059 -0.520 0.000 0.893 281 L HN 0.291 nan 8.230 nan 0.000 0.432 282 Y N -1.490 118.800 120.300 -0.017 0.000 2.457 282 Y HA -0.049 4.501 4.550 -0.000 0.000 0.292 282 Y C 2.151 178.012 175.900 -0.065 0.000 1.125 282 Y CA 0.923 59.008 58.100 -0.025 0.000 1.254 282 Y CB -0.440 38.023 38.460 0.005 0.000 1.012 282 Y HN 0.263 nan 8.280 nan 0.000 0.555 283 L N -0.862 120.341 121.223 -0.034 0.000 2.109 283 L HA -0.092 4.248 4.340 -0.000 0.000 0.207 283 L C 2.112 178.858 176.870 -0.207 0.000 1.086 283 L CA 1.624 56.350 54.840 -0.190 0.000 0.760 283 L CB -0.867 41.030 42.059 -0.270 0.000 0.910 283 L HN -0.042 nan 8.230 nan 0.000 0.437 284 S N -0.267 115.305 115.700 -0.213 0.000 2.383 284 S HA -0.126 4.344 4.470 -0.000 0.000 0.227 284 S C 1.806 176.262 174.600 -0.240 0.000 1.026 284 S CA 1.408 59.447 58.200 -0.268 0.000 0.981 284 S CB -0.519 62.493 63.200 -0.313 0.000 0.818 284 S HN 0.467 nan 8.310 nan 0.000 0.472 285 L N 2.010 123.125 121.223 -0.181 0.000 2.046 285 L HA 0.011 4.350 4.340 -0.000 0.000 0.208 285 L C 1.855 178.691 176.870 -0.057 0.000 1.077 285 L CA 1.565 56.337 54.840 -0.112 0.000 0.747 285 L CB -0.574 41.467 42.059 -0.029 0.000 0.896 285 L HN 0.283 nan 8.230 nan 0.000 0.432 286 I N -1.400 119.157 120.570 -0.022 0.000 2.226 286 I HA -0.306 3.864 4.170 -0.000 0.000 0.245 286 I C 2.662 178.743 176.117 -0.059 0.000 1.100 286 I CA 1.503 62.835 61.300 0.053 0.000 1.374 286 I CB -0.541 37.520 38.000 0.102 0.000 1.057 286 I HN 0.326 nan 8.210 nan 0.000 0.413 287 S N 0.919 116.448 115.700 -0.285 0.000 2.370 287 S HA -0.200 4.270 4.470 -0.000 0.000 0.226 287 S C 1.994 176.338 174.600 -0.426 0.000 1.033 287 S CA 1.488 59.254 58.200 -0.722 0.000 1.011 287 S CB -0.318 62.456 63.200 -0.710 0.000 0.852 287 S HN 0.336 nan 8.310 nan 0.000 0.457 288 L N 1.616 122.682 121.223 -0.263 0.000 2.027 288 L HA 0.107 4.447 4.340 -0.000 0.000 0.206 288 L C 2.105 178.933 176.870 -0.070 0.000 1.074 288 L CA 1.710 56.447 54.840 -0.172 0.000 0.745 288 L CB -0.756 41.210 42.059 -0.155 0.000 0.898 288 L HN 0.381 nan 8.230 nan 0.000 0.433 289 L N -0.675 120.541 121.223 -0.012 0.000 2.127 289 L HA -0.201 4.139 4.340 -0.000 0.000 0.211 289 L C 2.418 179.395 176.870 0.179 0.000 1.089 289 L CA 1.580 56.495 54.840 0.125 0.000 0.757 289 L CB -0.548 41.611 42.059 0.167 0.000 0.899 289 L HN 0.409 nan 8.230 nan 0.000 0.434 290 E N -0.742 119.510 120.200 0.087 0.000 2.166 290 E HA -0.042 4.308 4.350 -0.000 0.000 0.192 290 E C 1.628 178.246 176.600 0.030 0.000 0.967 290 E CA 0.301 56.761 56.400 0.099 0.000 0.840 290 E CB 0.059 29.876 29.700 0.195 0.000 0.795 290 E HN 0.451 nan 8.360 nan 0.000 0.470 291 N N 0.847 119.506 118.700 -0.069 0.000 2.416 291 N HA -0.013 4.727 4.740 -0.000 0.000 0.177 291 N C 0.577 176.069 175.510 -0.030 0.000 1.036 291 N CA 0.382 53.390 53.050 -0.069 0.000 0.901 291 N CB 0.372 38.760 38.487 -0.165 0.000 0.976 291 N HN 0.018 nan 8.380 nan 0.000 0.444 292 R N 0.231 120.725 120.500 -0.010 0.000 2.720 292 R HA 0.185 4.525 4.340 -0.000 0.000 0.272 292 R C -0.971 175.370 176.300 0.068 0.000 0.991 292 R CA -0.295 55.815 56.100 0.017 0.000 1.010 292 R CB 1.109 31.413 30.300 0.006 0.000 1.141 292 R HN -0.210 nan 8.270 nan 0.000 0.494 293 D N 2.976 123.418 120.400 0.069 0.000 3.163 293 D HA 0.216 4.856 4.640 -0.000 0.000 0.284 293 D C 0.008 176.386 176.300 0.131 0.000 1.368 293 D CA -0.266 53.789 54.000 0.093 0.000 0.895 293 D CB 0.075 40.906 40.800 0.052 0.000 1.061 293 D HN 0.312 nan 8.370 nan 0.000 0.496 294 L N 1.043 122.374 121.223 0.180 0.000 2.483 294 L HA 0.169 4.509 4.340 -0.000 0.000 0.276 294 L C 1.004 178.017 176.870 0.239 0.000 1.213 294 L CA -0.056 54.877 54.840 0.156 0.000 0.843 294 L CB 0.493 42.601 42.059 0.081 0.000 1.107 294 L HN 0.163 nan 8.230 nan 0.000 0.487 295 Q N 1.522 121.418 119.800 0.160 0.000 2.214 295 Q HA 0.472 4.812 4.340 -0.000 0.000 0.251 295 Q C -0.183 175.913 176.000 0.161 0.000 0.936 295 Q CA -0.680 55.228 55.803 0.175 0.000 0.894 295 Q CB 1.736 30.538 28.738 0.106 0.000 1.252 295 Q HN 0.696 nan 8.270 nan 0.000 0.448 296 A N 0.249 123.186 122.820 0.194 0.000 2.531 296 A HA 0.399 4.719 4.320 -0.000 0.000 0.236 296 A C 1.202 178.836 177.584 0.084 0.000 1.062 296 A CA 1.083 53.209 52.037 0.149 0.000 0.760 296 A CB -0.492 18.605 19.000 0.161 0.000 0.995 296 A HN 1.010 nan 8.150 nan 0.000 0.501 297 G N 1.060 109.894 108.800 0.057 0.000 2.241 297 G HA2 -0.205 3.755 3.960 -0.000 0.000 0.244 297 G HA3 -0.205 3.755 3.960 -0.000 0.000 0.244 297 G C 0.158 175.081 174.900 0.038 0.000 0.998 297 G CA 0.446 45.574 45.100 0.046 0.000 0.621 297 G HN 0.882 nan 8.290 nan 0.000 0.519 298 E N 1.005 121.226 120.200 0.035 0.000 2.373 298 E HA 0.482 4.832 4.350 -0.000 0.000 0.263 298 E C -0.212 176.413 176.600 0.041 0.000 1.073 298 E CA 0.361 56.783 56.400 0.036 0.000 0.894 298 E CB 0.701 30.426 29.700 0.041 0.000 1.008 298 E HN 0.184 nan 8.360 nan 0.000 0.420 299 T N 2.307 116.904 114.554 0.071 0.000 2.855 299 T HA 0.484 4.834 4.350 -0.000 0.000 0.281 299 T C 0.050 174.900 174.700 0.251 0.000 1.007 299 T CA -0.547 61.635 62.100 0.136 0.000 1.009 299 T CB 0.641 69.580 68.868 0.118 0.000 0.983 299 T HN 0.249 nan 8.240 nan 0.000 0.455 300 I N 1.658 122.361 120.570 0.221 0.000 2.493 300 I HA 0.562 4.732 4.170 -0.000 0.000 0.298 300 I C 0.751 176.919 176.117 0.086 0.000 0.998 300 I CA -0.883 60.506 61.300 0.148 0.000 1.137 300 I CB 1.758 39.753 38.000 -0.008 0.000 1.310 300 I HN 0.703 nan 8.210 nan 0.000 0.445 301 G N 6.300 114.960 108.800 -0.233 0.000 2.335 301 G HA2 0.669 4.629 3.960 -0.000 0.000 0.316 301 G HA3 0.669 4.629 3.960 -0.000 0.000 0.316 301 G C -1.073 173.316 174.900 -0.851 0.000 1.129 301 G CA -0.309 44.296 45.100 -0.824 0.000 0.899 301 G HN 0.298 nan 8.290 nan 0.000 0.448 302 L N 1.847 122.338 121.223 -1.220 0.000 2.346 302 L HA 0.609 4.949 4.340 -0.000 0.000 0.276 302 L C -0.768 175.465 176.870 -1.062 0.000 1.006 302 L CA -0.823 53.395 54.840 -1.036 0.000 0.817 302 L CB 2.090 43.450 42.059 -1.164 0.000 1.272 302 L HN 0.494 nan 8.230 nan 0.000 0.421 303 F N 2.075 121.616 119.950 -0.682 0.000 2.507 303 F HA 0.663 5.190 4.527 -0.000 0.000 0.328 303 F C -0.189 175.490 175.800 -0.201 0.000 1.136 303 F CA -0.441 57.256 58.000 -0.505 0.000 0.930 303 F CB 1.806 40.236 39.000 -0.949 0.000 1.166 303 F HN 0.397 nan 8.300 nan 0.000 0.436 304 S N 6.051 121.291 115.700 -0.767 0.000 2.475 304 S HA 0.598 5.068 4.470 -0.000 0.000 0.298 304 S C -1.706 172.471 174.600 -0.706 0.000 1.119 304 S CA -0.269 57.651 58.200 -0.466 0.000 1.085 304 S CB 0.656 63.858 63.200 0.002 0.000 1.028 304 S HN 0.648 nan 8.310 nan 0.000 0.489 305 Y N 2.233 122.211 120.300 -0.536 0.000 2.499 305 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 305 Y C -0.167 175.567 175.900 -0.277 0.000 0.987 305 Y CA -0.544 57.341 58.100 -0.358 0.000 1.044 305 Y CB 1.964 40.435 38.460 0.020 0.000 1.245 305 Y HN 0.796 nan 8.280 nan 0.000 0.461 306 G N 2.656 110.845 108.800 -1.018 0.000 2.732 306 G HA2 0.460 4.420 3.960 -0.000 0.000 0.295 306 G HA3 0.460 4.420 3.960 -0.000 0.000 0.295 306 G C -1.378 172.882 174.900 -1.067 0.000 1.456 306 G CA -0.771 43.863 45.100 -0.776 0.000 1.050 306 G HN 0.667 nan 8.290 nan 0.000 0.525 307 S N -0.316 114.969 115.700 -0.693 0.000 2.573 307 S HA 0.500 4.970 4.470 -0.000 0.000 0.277 307 S C 1.504 175.988 174.600 -0.193 0.000 1.346 307 S CA 1.407 59.418 58.200 -0.314 0.000 1.034 307 S CB 1.139 64.322 63.200 -0.029 0.000 0.879 307 S HN 2.020 nan 8.310 nan 0.000 0.528 308 G N 0.777 109.516 108.800 -0.102 0.000 2.541 308 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.201 308 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.201 308 G C -0.008 174.750 174.900 -0.237 0.000 1.026 308 G CA 0.135 45.120 45.100 -0.192 0.000 0.687 308 G HN 1.469 nan 8.290 nan 0.000 0.492 309 S N -1.065 114.524 115.700 -0.185 0.000 2.588 309 S HA 0.841 5.311 4.470 -0.000 0.000 0.275 309 S C -1.185 173.264 174.600 -0.252 0.000 1.130 309 S CA -0.177 57.894 58.200 -0.215 0.000 0.855 309 S CB 2.953 66.151 63.200 -0.003 0.000 1.116 309 S HN 1.306 nan 8.310 nan 0.000 0.472 310 V N 0.705 120.378 119.914 -0.401 0.000 2.733 310 V HA 0.850 4.970 4.120 -0.000 0.000 0.306 310 V C 0.413 176.231 176.094 -0.459 0.000 1.084 310 V CA -0.071 61.948 62.300 -0.470 0.000 0.905 310 V CB 1.696 33.047 31.823 -0.786 0.000 1.010 310 V HN 1.338 nan 8.190 nan 0.000 0.424 311 G N 2.308 111.038 108.800 -0.117 0.000 2.533 311 G HA2 0.808 4.768 3.960 -0.000 0.000 0.304 311 G HA3 0.808 4.768 3.960 -0.000 0.000 0.304 311 G C -1.541 173.456 174.900 0.162 0.000 1.263 311 G CA -0.478 44.688 45.100 0.110 0.000 0.964 311 G HN 0.722 nan 8.290 nan 0.000 0.479 312 E N -0.204 120.121 120.200 0.208 0.000 2.335 312 E HA 0.491 4.841 4.350 -0.000 0.000 0.280 312 E C -2.164 174.718 176.600 0.469 0.000 0.918 312 E CA -0.713 55.922 56.400 0.392 0.000 0.765 312 E CB 2.275 32.252 29.700 0.461 0.000 1.218 312 E HN 0.282 nan 8.360 nan 0.000 0.425 313 F N 5.436 125.625 119.950 0.399 0.000 2.482 313 F HA 0.613 5.140 4.527 -0.000 0.000 0.331 313 F C -1.454 174.515 175.800 0.281 0.000 1.115 313 F CA -0.256 57.898 58.000 0.256 0.000 0.955 313 F CB 0.948 40.072 39.000 0.206 0.000 1.136 313 F HN 0.492 nan 8.300 nan 0.000 0.452 314 Y N 1.733 121.890 120.300 -0.239 0.000 2.670 314 Y HA 0.732 5.282 4.550 -0.000 0.000 0.334 314 Y C -1.356 174.472 175.900 -0.120 0.000 1.185 314 Y CA -1.210 56.919 58.100 0.048 0.000 1.053 314 Y CB 0.851 39.380 38.460 0.115 0.000 1.298 314 Y HN 0.551 nan 8.280 nan 0.000 0.459 315 S N 1.315 117.231 115.700 0.360 0.000 2.638 315 S HA 1.000 5.470 4.470 -0.000 0.000 0.302 315 S C -1.013 173.782 174.600 0.325 0.000 1.096 315 S CA -0.222 58.146 58.200 0.281 0.000 0.953 315 S CB 1.786 65.329 63.200 0.573 0.000 1.107 315 S HN 1.708 nan 8.310 nan 0.000 0.503 316 A N 0.979 123.931 122.820 0.220 0.000 2.515 316 A HA 0.801 5.121 4.320 -0.000 0.000 0.298 316 A C -0.565 177.093 177.584 0.123 0.000 1.059 316 A CA -0.794 51.350 52.037 0.179 0.000 0.698 316 A CB 1.579 20.677 19.000 0.162 0.000 1.289 316 A HN 0.818 nan 8.150 nan 0.000 0.404 317 T N 2.078 116.685 114.554 0.089 0.000 2.829 317 T HA 0.520 4.870 4.350 -0.000 0.000 0.280 317 T C -0.094 174.606 174.700 -0.000 0.000 0.999 317 T CA -0.311 61.821 62.100 0.053 0.000 0.983 317 T CB 0.823 69.729 68.868 0.064 0.000 0.968 317 T HN 0.492 nan 8.240 nan 0.000 0.446 318 L N 2.934 124.125 121.223 -0.055 0.000 2.453 318 L HA 0.278 4.618 4.340 -0.000 0.000 0.272 318 L C 0.109 176.966 176.870 -0.022 0.000 1.182 318 L CA -0.458 54.293 54.840 -0.150 0.000 0.858 318 L CB 0.470 42.347 42.059 -0.304 0.000 1.120 318 L HN 0.342 nan 8.230 nan 0.000 0.474 319 V N 2.235 122.163 119.914 0.023 0.000 2.567 319 V HA 0.109 4.229 4.120 -0.000 0.000 0.289 319 V C 0.279 176.496 176.094 0.205 0.000 1.049 319 V CA -0.725 61.638 62.300 0.104 0.000 0.969 319 V CB 1.590 33.468 31.823 0.092 0.000 0.995 319 V HN 0.688 nan 8.190 nan 0.000 0.471 320 E N 3.090 123.386 120.200 0.160 0.000 2.480 320 E HA 0.320 4.670 4.350 -0.000 0.000 0.258 320 E C 1.073 177.787 176.600 0.190 0.000 0.984 320 E CA 1.199 57.700 56.400 0.168 0.000 0.930 320 E CB 0.160 29.927 29.700 0.110 0.000 0.936 320 E HN 1.027 nan 8.360 nan 0.000 0.466 321 G N 3.844 112.751 108.800 0.178 0.000 2.159 321 G HA2 -0.394 3.566 3.960 -0.000 0.000 0.256 321 G HA3 -0.394 3.566 3.960 -0.000 0.000 0.256 321 G C 0.610 175.628 174.900 0.196 0.000 0.977 321 G CA 0.686 45.865 45.100 0.133 0.000 0.652 321 G HN 0.808 nan 8.290 nan 0.000 0.531 322 Y N 0.468 120.872 120.300 0.173 0.000 2.256 322 Y HA 0.035 4.585 4.550 -0.000 0.000 0.288 322 Y C 2.331 178.333 175.900 0.170 0.000 1.155 322 Y CA 1.679 59.903 58.100 0.207 0.000 1.203 322 Y CB -0.318 38.218 38.460 0.127 0.000 0.980 322 Y HN 0.170 nan 8.280 nan 0.000 0.530 323 K N 0.719 120.675 120.400 -0.740 0.000 2.211 323 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 323 K C 1.021 177.490 176.600 -0.219 0.000 1.047 323 K CA 1.434 57.400 56.287 -0.534 0.000 0.935 323 K CB -0.490 31.692 32.500 -0.530 0.000 0.728 323 K HN 0.576 nan 8.250 nan 0.000 0.452 324 D N -0.222 120.049 120.400 -0.216 0.000 2.363 324 D HA -0.064 4.576 4.640 -0.000 0.000 0.226 324 D C 0.789 176.812 176.300 -0.461 0.000 1.020 324 D CA 0.584 54.396 54.000 -0.314 0.000 0.892 324 D CB 0.124 40.699 40.800 -0.375 0.000 0.900 324 D HN 0.334 nan 8.370 nan 0.000 0.531 325 H N -0.486 118.593 119.070 0.015 0.000 2.581 325 H HA 0.270 4.826 4.556 -0.000 0.000 0.275 325 H C 0.626 176.000 175.328 0.077 0.000 1.126 325 H CA -0.074 56.007 56.048 0.053 0.000 1.097 325 H CB 1.385 31.199 29.762 0.085 0.000 1.626 325 H HN 0.043 nan 8.280 nan 0.000 0.565 326 L N 0.213 121.508 121.223 0.120 0.000 2.335 326 L HA 0.341 4.681 4.340 -0.000 0.000 0.268 326 L C -0.256 176.629 176.870 0.025 0.000 1.016 326 L CA -0.595 54.325 54.840 0.133 0.000 0.805 326 L CB 1.235 43.389 42.059 0.159 0.000 1.311 326 L HN -0.045 nan 8.230 nan 0.000 0.456 327 D N -0.830 119.540 120.400 -0.050 0.000 2.739 327 D HA 0.081 4.721 4.640 -0.000 0.000 0.335 327 D C 0.605 176.672 176.300 -0.390 0.000 1.216 327 D CA -0.194 53.650 54.000 -0.260 0.000 0.808 327 D CB 1.094 41.670 40.800 -0.373 0.000 1.121 327 D HN 0.439 nan 8.370 nan 0.000 0.499 328 Q N 1.120 120.876 119.800 -0.073 0.000 2.084 328 Q HA -0.217 4.123 4.340 -0.000 0.000 0.202 328 Q C 1.933 177.938 176.000 0.009 0.000 0.978 328 Q CA 1.792 57.640 55.803 0.075 0.000 0.844 328 Q CB 0.126 28.935 28.738 0.117 0.000 0.898 328 Q HN 0.420 nan 8.270 nan 0.000 0.426 329 A N 0.791 123.582 122.820 -0.050 0.000 1.877 329 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 329 A C 2.307 179.842 177.584 -0.082 0.000 1.186 329 A CA 1.792 53.799 52.037 -0.051 0.000 0.620 329 A CB -1.090 17.877 19.000 -0.055 0.000 0.822 329 A HN 0.581 nan 8.150 nan 0.000 0.443 330 A N -0.805 121.921 122.820 -0.155 0.000 1.933 330 A HA -0.175 4.145 4.320 -0.000 0.000 0.218 330 A C 1.908 179.419 177.584 -0.123 0.000 1.175 330 A CA 1.707 53.645 52.037 -0.165 0.000 0.628 330 A CB -0.969 17.896 19.000 -0.225 0.000 0.814 330 A HN 0.776 nan 8.150 nan 0.000 0.444 331 H N -0.589 118.430 119.070 -0.085 0.000 2.357 331 H HA -0.024 4.532 4.556 -0.000 0.000 0.301 331 H C 2.077 177.293 175.328 -0.187 0.000 1.082 331 H CA 1.287 57.243 56.048 -0.154 0.000 1.342 331 H CB 0.050 29.839 29.762 0.045 0.000 1.389 331 H HN 0.415 nan 8.280 nan 0.000 0.511 332 K N 0.615 121.015 120.400 0.000 0.000 2.097 332 K HA -0.071 4.249 4.320 -0.000 0.000 0.205 332 K C 2.473 179.020 176.600 -0.088 0.000 1.050 332 K CA 0.828 57.079 56.287 -0.061 0.000 0.938 332 K CB -0.017 32.475 32.500 -0.013 0.000 0.718 332 K HN 0.209 nan 8.250 nan 0.000 0.442 333 A N 1.518 124.296 122.820 -0.071 0.000 1.902 333 A HA -0.156 4.164 4.320 -0.000 0.000 0.217 333 A C 2.106 179.637 177.584 -0.088 0.000 1.181 333 A CA 1.095 53.089 52.037 -0.072 0.000 0.623 333 A CB -0.518 18.445 19.000 -0.062 0.000 0.818 333 A HN 0.235 nan 8.150 nan 0.000 0.443 334 L N -0.130 121.026 121.223 -0.112 0.000 2.012 334 L HA -0.149 4.191 4.340 -0.000 0.000 0.210 334 L C 2.304 179.084 176.870 -0.150 0.000 1.073 334 L CA 1.862 56.613 54.840 -0.150 0.000 0.748 334 L CB -0.461 41.442 42.059 -0.261 0.000 0.891 334 L HN 0.413 nan 8.230 nan 0.000 0.431 335 L N -0.592 120.539 121.223 -0.154 0.000 2.056 335 L HA -0.161 4.179 4.340 -0.000 0.000 0.207 335 L C 2.326 179.091 176.870 -0.175 0.000 1.078 335 L CA 1.072 55.811 54.840 -0.168 0.000 0.749 335 L CB -0.793 41.136 42.059 -0.217 0.000 0.901 335 L HN 0.371 nan 8.230 nan 0.000 0.433 336 N N 0.192 118.802 118.700 -0.150 0.000 2.188 336 N HA -0.131 4.609 4.740 -0.000 0.000 0.184 336 N C 1.382 176.861 175.510 -0.051 0.000 1.018 336 N CA 0.960 53.941 53.050 -0.115 0.000 0.858 336 N CB -0.416 38.014 38.487 -0.096 0.000 0.989 336 N HN 0.324 nan 8.380 nan 0.000 0.426 337 N N 1.236 119.908 118.700 -0.048 0.000 2.609 337 N HA -0.027 4.713 4.740 -0.000 0.000 0.190 337 N C 0.254 175.768 175.510 0.007 0.000 1.157 337 N CA 0.326 53.364 53.050 -0.019 0.000 0.918 337 N CB 0.146 38.614 38.487 -0.030 0.000 0.978 337 N HN 0.333 nan 8.380 nan 0.000 0.448 338 R N 0.008 120.528 120.500 0.034 0.000 2.637 338 R HA 0.253 4.593 4.340 -0.000 0.000 0.269 338 R C 0.019 176.463 176.300 0.240 0.000 1.089 338 R CA 0.231 56.402 56.100 0.118 0.000 1.177 338 R CB 0.465 30.888 30.300 0.206 0.000 1.091 338 R HN -0.112 nan 8.270 nan 0.000 0.540 339 T N 1.074 115.750 114.554 0.202 0.000 2.797 339 T HA 0.124 4.474 4.350 -0.000 0.000 0.279 339 T C -0.405 174.221 174.700 -0.123 0.000 0.991 339 T CA -0.699 61.489 62.100 0.146 0.000 0.979 339 T CB 1.506 70.511 68.868 0.229 0.000 0.943 339 T HN 0.443 nan 8.240 nan 0.000 0.444 340 E N 2.339 122.305 120.200 -0.390 0.000 2.354 340 E HA 0.413 4.763 4.350 -0.000 0.000 0.269 340 E C -0.457 175.959 176.600 -0.307 0.000 1.036 340 E CA -0.620 55.309 56.400 -0.785 0.000 0.876 340 E CB 0.728 30.117 29.700 -0.518 0.000 1.009 340 E HN 0.500 nan 8.360 nan 0.000 0.416 341 V N 1.182 120.936 119.914 -0.266 0.000 2.769 341 V HA 0.547 4.667 4.120 -0.000 0.000 0.312 341 V C 0.059 176.130 176.094 -0.039 0.000 1.061 341 V CA -0.753 61.493 62.300 -0.089 0.000 0.931 341 V CB 1.389 33.207 31.823 -0.008 0.000 1.010 341 V HN 0.757 nan 8.190 nan 0.000 0.433 342 S N 2.453 118.155 115.700 0.002 0.000 2.608 342 S HA 0.289 4.759 4.470 -0.000 0.000 0.261 342 S C 1.087 175.743 174.600 0.092 0.000 1.314 342 S CA 0.132 58.347 58.200 0.025 0.000 0.992 342 S CB 1.282 64.491 63.200 0.016 0.000 0.935 342 S HN 1.013 nan 8.310 nan 0.000 0.564 343 V N 1.174 121.148 119.914 0.100 0.000 2.407 343 V HA -0.150 3.970 4.120 -0.000 0.000 0.248 343 V C 2.234 178.446 176.094 0.197 0.000 1.055 343 V CA 2.198 64.618 62.300 0.200 0.000 1.049 343 V CB -1.086 30.822 31.823 0.143 0.000 0.662 343 V HN 0.827 nan 8.190 nan 0.000 0.455 344 D N 0.555 121.007 120.400 0.087 0.000 2.104 344 D HA -0.141 4.499 4.640 -0.000 0.000 0.194 344 D C 2.247 178.554 176.300 0.012 0.000 0.994 344 D CA 1.764 55.783 54.000 0.031 0.000 0.830 344 D CB -0.371 40.430 40.800 0.002 0.000 0.959 344 D HN 0.438 nan 8.370 nan 0.000 0.452 345 A N 0.218 123.054 122.820 0.028 0.000 1.902 345 A HA -0.213 4.107 4.320 -0.000 0.000 0.217 345 A C 2.206 179.868 177.584 0.131 0.000 1.181 345 A CA 1.508 53.535 52.037 -0.017 0.000 0.623 345 A CB -1.113 17.885 19.000 -0.005 0.000 0.818 345 A HN 0.404 nan 8.150 nan 0.000 0.443 346 Y N 1.152 121.532 120.300 0.134 0.000 2.165 346 Y HA -0.200 4.350 4.550 -0.000 0.000 0.286 346 Y C 2.014 178.041 175.900 0.210 0.000 1.155 346 Y CA 2.132 60.362 58.100 0.216 0.000 1.164 346 Y CB -0.464 38.059 38.460 0.105 0.000 0.978 346 Y HN 0.475 nan 8.280 nan 0.000 0.513 347 E N -0.557 119.458 120.200 -0.309 0.000 2.150 347 E HA -0.141 4.209 4.350 -0.000 0.000 0.193 347 E C 2.027 178.555 176.600 -0.121 0.000 0.985 347 E CA 1.580 57.747 56.400 -0.389 0.000 0.814 347 E CB -0.185 29.384 29.700 -0.218 0.000 0.752 347 E HN 0.507 nan 8.360 nan 0.000 0.466 348 T N 0.789 115.292 114.554 -0.085 0.000 2.812 348 T HA -0.095 4.255 4.350 -0.000 0.000 0.264 348 T C 1.484 176.157 174.700 -0.044 0.000 1.042 348 T CA 0.828 62.868 62.100 -0.100 0.000 1.140 348 T CB -0.271 68.472 68.868 -0.209 0.000 0.870 348 T HN 0.055 nan 8.240 nan 0.000 0.445 349 F N 0.653 120.605 119.950 0.003 0.000 2.102 349 F HA 0.052 4.579 4.527 -0.000 0.000 0.298 349 F C 1.968 177.827 175.800 0.099 0.000 1.105 349 F CA 0.526 58.559 58.000 0.055 0.000 1.239 349 F CB -0.815 38.231 39.000 0.078 0.000 0.991 349 F HN 0.098 nan 8.300 nan 0.000 0.474 350 F N 1.093 121.101 119.950 0.097 0.000 2.126 350 F HA -0.230 4.297 4.527 -0.000 0.000 0.299 350 F C 2.239 178.095 175.800 0.093 0.000 1.096 350 F CA 1.797 59.810 58.000 0.020 0.000 1.255 350 F CB -0.377 38.471 39.000 -0.254 0.000 0.997 350 F HN -0.159 nan 8.300 nan 0.000 0.479 351 K N -0.324 120.219 120.400 0.238 0.000 2.097 351 K HA -0.114 4.206 4.320 -0.000 0.000 0.205 351 K C 2.153 178.799 176.600 0.077 0.000 1.050 351 K CA 1.243 57.623 56.287 0.156 0.000 0.938 351 K CB -0.198 32.363 32.500 0.102 0.000 0.718 351 K HN 0.256 nan 8.250 nan 0.000 0.442 352 R N -0.119 120.426 120.500 0.075 0.000 2.092 352 R HA -0.089 4.251 4.340 -0.000 0.000 0.231 352 R C 2.140 178.445 176.300 0.008 0.000 1.119 352 R CA 1.176 57.294 56.100 0.030 0.000 0.970 352 R CB -0.294 30.032 30.300 0.042 0.000 0.864 352 R HN 0.141 nan 8.270 nan 0.000 0.440 353 F N 2.208 122.110 119.950 -0.080 0.000 2.171 353 F HA -0.191 4.336 4.527 -0.000 0.000 0.300 353 F C 1.745 177.443 175.800 -0.169 0.000 1.090 353 F CA 1.503 59.422 58.000 -0.136 0.000 1.293 353 F CB -0.026 38.874 39.000 -0.166 0.000 1.013 353 F HN -0.037 nan 8.300 nan 0.000 0.486 354 D N 0.005 120.424 120.400 0.031 0.000 2.182 354 D HA -0.173 4.467 4.640 -0.000 0.000 0.201 354 D C 1.003 177.249 176.300 -0.089 0.000 0.986 354 D CA 1.552 55.540 54.000 -0.021 0.000 0.847 354 D CB -0.276 40.535 40.800 0.018 0.000 0.942 354 D HN 0.438 nan 8.370 nan 0.000 0.467 355 D N -0.195 120.141 120.400 -0.107 0.000 2.462 355 D HA 0.057 4.697 4.640 -0.000 0.000 0.221 355 D C 0.314 176.496 176.300 -0.198 0.000 1.173 355 D CA -0.146 53.781 54.000 -0.122 0.000 0.831 355 D CB 1.508 42.265 40.800 -0.072 0.000 1.001 355 D HN -0.163 nan 8.370 nan 0.000 0.499 356 V N 1.755 121.474 119.914 -0.325 0.000 5.578 356 V HA -0.287 3.833 4.120 -0.000 0.000 0.275 356 V C 0.146 175.938 176.094 -0.503 0.000 0.642 356 V CA 0.961 62.952 62.300 -0.515 0.000 0.613 356 V CB -1.950 29.589 31.823 -0.473 0.000 0.301 356 V HN 0.319 nan 8.190 nan 0.000 0.782 357 E N 0.829 120.831 120.200 -0.331 0.000 2.052 357 E HA 0.428 4.778 4.350 -0.000 0.000 0.283 357 E C -0.073 176.419 176.600 -0.181 0.000 1.071 357 E CA -0.571 55.719 56.400 -0.184 0.000 0.851 357 E CB 0.533 30.185 29.700 -0.079 0.000 1.066 357 E HN 0.489 nan 8.360 nan 0.000 0.396 358 F N 2.294 122.237 119.950 -0.012 0.000 2.518 358 F HA 0.083 4.610 4.527 -0.000 0.000 0.359 358 F C 0.975 176.782 175.800 0.012 0.000 1.118 358 F CA 0.429 58.433 58.000 0.006 0.000 1.287 358 F CB 0.586 39.587 39.000 0.001 0.000 1.132 358 F HN 0.330 nan 8.300 nan 0.000 0.587 359 D N 2.687 123.225 120.400 0.229 0.000 2.312 359 D HA 0.057 4.697 4.640 -0.000 0.000 0.229 359 D C 0.261 176.639 176.300 0.129 0.000 1.337 359 D CA -0.155 53.923 54.000 0.130 0.000 0.964 359 D CB 0.601 41.439 40.800 0.064 0.000 1.456 359 D HN 0.666 nan 8.370 nan 0.000 0.547 360 E N 1.057 121.320 120.200 0.105 0.000 2.265 360 E HA -0.156 4.194 4.350 -0.000 0.000 0.196 360 E C 0.918 177.557 176.600 0.064 0.000 0.996 360 E CA 0.756 57.200 56.400 0.073 0.000 0.832 360 E CB 0.622 30.348 29.700 0.043 0.000 0.756 360 E HN 0.447 nan 8.360 nan 0.000 0.491 361 E N 0.686 120.922 120.200 0.061 0.000 2.102 361 E HA -0.099 4.251 4.350 -0.000 0.000 0.190 361 E C 1.964 178.608 176.600 0.074 0.000 0.971 361 E CA 0.510 56.944 56.400 0.058 0.000 0.821 361 E CB -0.080 29.641 29.700 0.034 0.000 0.777 361 E HN 0.285 nan 8.360 nan 0.000 0.460 362 Q N 0.556 120.391 119.800 0.058 0.000 2.172 362 Q HA -0.125 4.215 4.340 -0.000 0.000 0.200 362 Q C 0.800 176.950 176.000 0.249 0.000 0.964 362 Q CA 1.098 56.925 55.803 0.040 0.000 0.855 362 Q CB 0.252 28.924 28.738 -0.110 0.000 0.918 362 Q HN 0.060 nan 8.270 nan 0.000 0.444 363 D N -0.358 120.204 120.400 0.270 0.000 2.349 363 D HA 0.104 4.744 4.640 -0.000 0.000 0.215 363 D C 0.095 176.535 176.300 0.232 0.000 1.016 363 D CA 0.792 55.003 54.000 0.351 0.000 0.870 363 D CB 0.232 41.176 40.800 0.240 0.000 0.917 363 D HN 0.295 nan 8.370 nan 0.000 0.524 364 A N 0.497 123.418 122.820 0.169 0.000 2.466 364 A HA -0.216 4.104 4.320 -0.000 0.000 0.295 364 A C 1.816 179.400 177.584 0.001 0.000 1.465 364 A CA 0.761 52.864 52.037 0.109 0.000 0.744 364 A CB -2.117 16.984 19.000 0.170 0.000 1.098 364 A HN 0.361 nan 8.150 nan 0.000 0.402 365 V N -2.242 117.623 119.914 -0.083 0.000 2.594 365 V HA -0.285 3.835 4.120 -0.000 0.000 0.253 365 V C 1.864 177.869 176.094 -0.147 0.000 1.069 365 V CA 2.711 64.822 62.300 -0.315 0.000 1.082 365 V CB -1.154 30.432 31.823 -0.394 0.000 0.680 365 V HN 0.890 nan 8.190 nan 0.000 0.469 366 H N 1.013 120.016 119.070 -0.112 0.000 2.457 366 H HA -0.139 4.417 4.556 -0.000 0.000 0.297 366 H C 2.260 177.543 175.328 -0.075 0.000 1.092 366 H CA 1.605 57.613 56.048 -0.067 0.000 1.309 366 H CB 0.216 29.961 29.762 -0.028 0.000 1.382 366 H HN 0.639 nan 8.280 nan 0.000 0.535 367 E N -0.027 120.170 120.200 -0.005 0.000 2.358 367 E HA -0.087 4.263 4.350 -0.000 0.000 0.195 367 E C 0.293 176.860 176.600 -0.055 0.000 1.010 367 E CA 0.463 56.823 56.400 -0.067 0.000 0.856 367 E CB 0.254 29.922 29.700 -0.052 0.000 0.795 367 E HN 0.509 nan 8.360 nan 0.000 0.504 368 D N 1.146 121.499 120.400 -0.079 0.000 2.706 368 D HA 0.004 4.644 4.640 -0.000 0.000 0.236 368 D C 1.350 177.661 176.300 0.019 0.000 1.231 368 D CA 0.033 54.010 54.000 -0.038 0.000 0.828 368 D CB 0.013 40.729 40.800 -0.141 0.000 1.015 368 D HN 0.288 nan 8.370 nan 0.000 0.484 369 R N -0.015 120.458 120.500 -0.045 0.000 2.120 369 R HA -0.103 4.237 4.340 -0.000 0.000 0.234 369 R C 0.775 177.052 176.300 -0.037 0.000 1.123 369 R CA 0.977 57.047 56.100 -0.048 0.000 0.975 369 R CB -0.381 29.790 30.300 -0.216 0.000 0.866 369 R HN 0.192 nan 8.270 nan 0.000 0.446 370 H N 0.944 120.078 119.070 0.107 0.000 2.529 370 H HA 0.296 4.852 4.556 -0.000 0.000 0.277 370 H C 0.717 176.038 175.328 -0.012 0.000 1.004 370 H CA 0.278 56.347 56.048 0.034 0.000 1.167 370 H CB -0.001 29.767 29.762 0.010 0.000 1.445 370 H HN 0.387 nan 8.280 nan 0.000 0.554 371 I N -4.002 116.646 120.570 0.131 0.000 3.145 371 I HA 0.420 4.590 4.170 -0.000 0.000 0.313 371 I C -0.832 175.330 176.117 0.075 0.000 1.122 371 I CA -1.343 59.982 61.300 0.042 0.000 0.987 371 I CB 1.801 39.854 38.000 0.087 0.000 1.236 371 I HN -0.371 nan 8.210 nan 0.000 0.453 372 F N 2.377 122.390 119.950 0.106 0.000 2.389 372 F HA 0.567 5.094 4.527 -0.000 0.000 0.337 372 F C -0.231 175.725 175.800 0.260 0.000 1.112 372 F CA 0.298 58.372 58.000 0.123 0.000 1.192 372 F CB 1.083 40.077 39.000 -0.009 0.000 1.185 372 F HN 0.533 nan 8.300 nan 0.000 0.552 373 Y N 0.879 121.448 120.300 0.449 0.000 2.604 373 Y HA 0.522 5.072 4.550 -0.000 0.000 0.331 373 Y C -1.892 174.234 175.900 0.376 0.000 1.158 373 Y CA -2.114 56.194 58.100 0.345 0.000 1.056 373 Y CB 0.314 38.886 38.460 0.185 0.000 1.330 373 Y HN 0.454 nan 8.280 nan 0.000 0.457 374 L N 3.448 124.999 121.223 0.546 0.000 2.456 374 L HA 0.365 4.705 4.340 -0.000 0.000 0.277 374 L C 0.922 178.016 176.870 0.373 0.000 1.124 374 L CA 1.191 56.157 54.840 0.210 0.000 0.880 374 L CB 0.516 42.710 42.059 0.226 0.000 1.192 374 L HN 0.892 nan 8.230 nan 0.000 0.463 375 S N 2.907 118.650 115.700 0.072 0.000 2.470 375 S HA 0.224 4.694 4.470 -0.000 0.000 0.222 375 S C 0.658 175.011 174.600 -0.412 0.000 1.024 375 S CA 0.267 58.490 58.200 0.038 0.000 0.931 375 S CB -0.196 62.978 63.200 -0.043 0.000 0.791 375 S HN 0.755 nan 8.310 nan 0.000 0.513 376 N N -0.888 117.500 118.700 -0.520 0.000 3.501 376 N HA 0.373 5.113 4.740 -0.000 0.000 0.235 376 N C -2.479 172.839 175.510 -0.319 0.000 1.442 376 N CA -0.621 51.923 53.050 -0.844 0.000 0.872 376 N CB 0.402 38.555 38.487 -0.557 0.000 1.414 376 N HN 0.166 nan 8.380 nan 0.000 0.485 377 I N 0.532 120.998 120.570 -0.174 0.000 2.468 377 I HA 0.522 4.692 4.170 -0.000 0.000 0.284 377 I C -0.413 175.685 176.117 -0.031 0.000 1.038 377 I CA -0.591 60.702 61.300 -0.010 0.000 1.083 377 I CB 1.573 39.653 38.000 0.132 0.000 1.223 377 I HN 0.669 nan 8.210 nan 0.000 0.443 378 E N 5.167 125.342 120.200 -0.041 0.000 2.165 378 E HA 0.386 4.736 4.350 -0.000 0.000 0.266 378 E C 0.053 176.644 176.600 -0.015 0.000 0.889 378 E CA -0.780 55.600 56.400 -0.033 0.000 0.756 378 E CB 1.028 30.701 29.700 -0.046 0.000 1.131 378 E HN 0.693 nan 8.360 nan 0.000 0.411 379 N N 3.308 122.003 118.700 -0.007 0.000 2.725 379 N HA -0.238 4.502 4.740 -0.000 0.000 0.251 379 N C -0.199 175.313 175.510 0.003 0.000 1.031 379 N CA 1.035 54.083 53.050 -0.002 0.000 0.720 379 N CB -0.991 37.493 38.487 -0.004 0.000 0.930 379 N HN 0.828 nan 8.380 nan 0.000 0.543 380 N N -3.162 115.542 118.700 0.007 0.000 2.800 380 N HA -0.189 4.551 4.740 -0.000 0.000 0.250 380 N C -0.671 174.848 175.510 0.015 0.000 1.078 380 N CA 1.148 54.205 53.050 0.011 0.000 0.804 380 N CB -1.034 37.459 38.487 0.010 0.000 1.135 380 N HN 0.277 nan 8.380 nan 0.000 0.565 381 V N 1.472 121.391 119.914 0.009 0.000 2.409 381 V HA 0.291 4.411 4.120 -0.000 0.000 0.291 381 V C 0.766 176.858 176.094 -0.005 0.000 1.020 381 V CA -0.671 61.637 62.300 0.013 0.000 0.848 381 V CB 1.935 33.765 31.823 0.011 0.000 0.990 381 V HN 0.041 nan 8.190 nan 0.000 0.430 382 R N 2.243 122.745 120.500 0.003 0.000 2.442 382 R HA 0.419 4.759 4.340 -0.000 0.000 0.291 382 R C -0.293 175.898 176.300 -0.181 0.000 1.069 382 R CA -0.248 55.794 56.100 -0.095 0.000 1.022 382 R CB 0.880 31.136 30.300 -0.072 0.000 0.976 382 R HN 0.679 nan 8.270 nan 0.000 0.443 383 E N 2.224 122.232 120.200 -0.321 0.000 2.195 383 E HA 0.332 4.682 4.350 -0.000 0.000 0.271 383 E C -1.286 175.031 176.600 -0.473 0.000 0.923 383 E CA -0.701 55.550 56.400 -0.248 0.000 0.790 383 E CB 1.673 31.281 29.700 -0.154 0.000 1.155 383 E HN 0.392 nan 8.360 nan 0.000 0.402 384 Y N 0.083 120.385 120.300 0.003 0.000 2.446 384 Y HA 0.349 4.899 4.550 -0.000 0.000 0.345 384 Y C 0.535 176.394 175.900 -0.069 0.000 0.984 384 Y CA -1.058 57.045 58.100 0.006 0.000 1.058 384 Y CB 1.494 39.994 38.460 0.066 0.000 1.220 384 Y HN 0.632 nan 8.280 nan 0.000 0.455 385 H N 4.008 122.945 119.070 -0.222 0.000 2.548 385 H HA 0.467 5.023 4.556 -0.000 0.000 0.331 385 H C -0.808 174.380 175.328 -0.233 0.000 1.093 385 H CA -0.393 55.390 56.048 -0.440 0.000 1.367 385 H CB 0.777 29.772 29.762 -1.279 0.000 1.455 385 H HN 0.784 nan 8.280 nan 0.000 0.519 386 R N 4.561 124.639 120.500 -0.703 0.000 2.598 386 R HA 0.306 4.646 4.340 -0.000 0.000 0.279 386 R C -2.464 173.325 176.300 -0.851 0.000 0.984 386 R CA -1.945 53.777 56.100 -0.629 0.000 0.999 386 R CB 0.911 31.028 30.300 -0.305 0.000 1.114 386 R HN 0.542 nan 8.270 nan 0.000 0.493 387 P HA -0.064 nan 4.420 nan 0.000 0.264 387 P C 0.602 177.756 177.300 -0.244 0.000 1.183 387 P CA 0.664 63.534 63.100 -0.384 0.000 0.763 387 P CB 0.618 32.074 31.700 -0.407 0.000 0.807 388 E N 3.092 123.241 120.200 -0.085 0.000 2.130 388 E HA -0.199 4.151 4.350 -0.000 0.000 0.196 388 E C 1.705 178.291 176.600 -0.023 0.000 0.998 388 E CA 1.988 58.359 56.400 -0.049 0.000 0.806 388 E CB -1.585 28.116 29.700 0.001 0.000 0.738 388 E HN 0.512 nan 8.360 nan 0.000 0.459 389 L N 1.587 122.821 121.223 0.019 0.000 3.168 389 L HA 0.480 4.820 4.340 -0.000 0.000 0.253 389 L C 0.606 177.449 176.870 -0.043 0.000 1.384 389 L CA 1.067 55.908 54.840 0.002 0.000 1.131 389 L CB -1.620 40.444 42.059 0.008 0.000 1.552 389 L HN 0.350 nan 8.230 nan 0.000 0.431 390 E N 0.000 120.162 120.200 -0.063 0.000 2.725 390 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 390 E CA 0.000 56.358 56.400 -0.070 0.000 0.976 390 E CB 0.000 29.636 29.700 -0.106 0.000 0.812 390 E HN 0.000 nan 8.360 nan 0.000 0.440