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 3k5h_1_C DATA FIRST_RESID 1 DATA SEQUENCE MWNSRKVGVL GGGQLGRMLV ESANRLNIQV NVLDADNSPA KQISAHDGHV DATA SEQUENCE TGSFKEREAV RQLAKTCDVV TAEIEHVDTY ALEEVASEVK IEPSWQAIRT DATA SEQUENCE IQNKFNQKEH LRKYGIPMAE HRELVENTPA ELAKVGEQLG YPLMLKSKTM DATA SEQUENCE AYDGRGNFRV NSQDDIPEAL EALKDRPLYA EKWAYFKMEL AVIVVKTKDE DATA SEQUENCE VLSYPTVETV QEDSICKLVY APARNVSDAI NQKAQELARK AVAAFDGKGV DATA SEQUENCE FGVEMFLLED DSIMLCEIAS RIHNSGHYTI EGCALSQFDA HLRAILDLPI DATA SEQUENCE PAQSLEIRQP SIMLNIIGGA APDTHLQAAE CALSIPNASI HLYSKGAAKP DATA SEQUENCE GRKMGHITVT APTMHEAETH IQPLIDVVDR IR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.237 176.300 -0.106 0.000 1.140 1 M CA 0.000 55.238 55.300 -0.104 0.000 0.988 1 M CB 0.000 32.588 32.600 -0.020 0.000 1.302 2 W N 2.092 123.389 121.300 -0.006 0.000 2.467 2 W HA 0.107 4.767 4.660 -0.000 0.000 0.275 2 W C 0.735 177.250 176.519 -0.006 0.000 1.239 2 W CA 1.325 58.667 57.345 -0.005 0.000 1.266 2 W CB -1.096 28.361 29.460 -0.004 0.000 1.112 2 W HN 0.357 nan 8.180 nan 0.000 0.576 3 N N 0.710 118.754 118.700 -1.094 0.000 2.380 3 N HA 0.059 4.799 4.740 -0.000 0.000 0.255 3 N C 0.493 175.726 175.510 -0.461 0.000 1.158 3 N CA -0.034 52.480 53.050 -0.894 0.000 0.878 3 N CB 0.072 37.654 38.487 -1.507 0.000 1.138 3 N HN -0.092 nan 8.380 nan 0.000 0.509 4 S N 0.053 115.571 115.700 -0.305 0.000 2.486 4 S HA 0.169 4.639 4.470 -0.000 0.000 0.220 4 S C 0.672 175.197 174.600 -0.125 0.000 1.011 4 S CA -0.256 57.828 58.200 -0.193 0.000 0.921 4 S CB 0.401 63.509 63.200 -0.154 0.000 0.785 4 S HN 0.386 nan 8.310 nan 0.000 0.517 5 R N 2.382 122.828 120.500 -0.091 0.000 2.543 5 R HA 0.243 4.583 4.340 -0.000 0.000 0.277 5 R C -0.163 176.103 176.300 -0.057 0.000 1.074 5 R CA 0.119 56.185 56.100 -0.056 0.000 1.076 5 R CB 0.455 30.741 30.300 -0.024 0.000 0.993 5 R HN 0.201 nan 8.270 nan 0.000 0.459 6 K N 1.556 121.926 120.400 -0.050 0.000 2.185 6 K HA 0.282 4.602 4.320 -0.000 0.000 0.271 6 K C -0.413 176.182 176.600 -0.010 0.000 1.013 6 K CA -0.543 55.717 56.287 -0.045 0.000 0.943 6 K CB 1.196 33.664 32.500 -0.054 0.000 0.998 6 K HN 0.182 nan 8.250 nan 0.000 0.468 7 V N 1.257 121.177 119.914 0.010 0.000 2.448 7 V HA 0.362 4.482 4.120 -0.000 0.000 0.295 7 V C 0.254 176.382 176.094 0.057 0.000 1.025 7 V CA -0.867 61.454 62.300 0.036 0.000 0.859 7 V CB 1.761 33.615 31.823 0.051 0.000 0.988 7 V HN 0.944 nan 8.190 nan 0.000 0.431 8 G N 3.393 112.227 108.800 0.057 0.000 2.343 8 G HA2 0.594 4.554 3.960 -0.000 0.000 0.319 8 G HA3 0.594 4.554 3.960 -0.000 0.000 0.319 8 G C -0.978 173.964 174.900 0.070 0.000 1.126 8 G CA -0.360 44.782 45.100 0.071 0.000 0.889 8 G HN 0.542 nan 8.290 nan 0.000 0.457 9 V N 3.483 123.442 119.914 0.074 0.000 2.495 9 V HA 0.360 4.480 4.120 -0.000 0.000 0.298 9 V C 0.140 176.252 176.094 0.031 0.000 1.031 9 V CA -0.720 61.605 62.300 0.043 0.000 0.871 9 V CB 1.719 33.558 31.823 0.027 0.000 0.988 9 V HN 0.606 nan 8.190 nan 0.000 0.432 10 L N 4.901 126.126 121.223 0.004 0.000 2.278 10 L HA 0.719 5.059 4.340 -0.000 0.000 0.287 10 L C 0.778 177.571 176.870 -0.129 0.000 1.072 10 L CA 0.270 55.119 54.840 0.015 0.000 0.819 10 L CB 0.743 42.822 42.059 0.033 0.000 1.176 10 L HN 1.004 nan 8.230 nan 0.000 0.435 11 G N 2.299 111.060 108.800 -0.066 0.000 2.788 11 G HA2 0.061 4.020 3.960 -0.000 0.000 0.686 11 G HA3 0.061 4.020 3.960 -0.000 0.000 0.686 11 G C -0.134 174.698 174.900 -0.112 0.000 1.147 11 G CA -0.451 44.514 45.100 -0.225 0.000 0.755 11 G HN 0.941 nan 8.290 nan 0.000 0.634 12 G N 0.588 109.343 108.800 -0.075 0.000 4.885 12 G HA2 0.741 4.701 3.960 -0.000 0.000 0.263 12 G HA3 0.741 4.701 3.960 -0.000 0.000 0.263 12 G C 0.641 175.474 174.900 -0.111 0.000 1.168 12 G CA 0.939 45.979 45.100 -0.100 0.000 0.906 12 G HN 1.427 nan 8.290 nan 0.000 0.575 13 G N -0.017 108.701 108.800 -0.137 0.000 2.510 13 G HA2 0.383 4.343 3.960 -0.000 0.000 0.280 13 G HA3 0.383 4.343 3.960 -0.000 0.000 0.280 13 G C 1.177 175.939 174.900 -0.229 0.000 1.386 13 G CA 0.100 45.108 45.100 -0.152 0.000 1.047 13 G HN 0.275 nan 8.290 nan 0.000 0.527 14 Q N -0.753 118.837 119.800 -0.350 0.000 2.297 14 Q HA -0.084 4.256 4.340 -0.000 0.000 0.208 14 Q C 2.198 177.933 176.000 -0.441 0.000 0.981 14 Q CA 1.221 56.662 55.803 -0.604 0.000 0.876 14 Q CB -0.387 27.490 28.738 -1.435 0.000 0.921 14 Q HN 0.550 nan 8.270 nan 0.000 0.446 15 L N 0.463 121.526 121.223 -0.266 0.000 2.049 15 L HA 0.036 4.376 4.340 -0.000 0.000 0.203 15 L C 2.681 179.488 176.870 -0.105 0.000 1.074 15 L CA 1.076 55.850 54.840 -0.111 0.000 0.749 15 L CB -1.012 41.029 42.059 -0.031 0.000 0.907 15 L HN 0.327 nan 8.230 nan 0.000 0.439 16 G N -0.059 108.663 108.800 -0.131 0.000 2.442 16 G HA2 -0.306 3.654 3.960 -0.000 0.000 0.219 16 G HA3 -0.306 3.654 3.960 -0.000 0.000 0.219 16 G C 1.701 176.529 174.900 -0.120 0.000 1.141 16 G CA 0.885 45.926 45.100 -0.097 0.000 0.763 16 G HN 0.241 nan 8.290 nan 0.000 0.554 17 R N -0.248 120.147 120.500 -0.176 0.000 2.094 17 R HA -0.062 4.278 4.340 -0.000 0.000 0.239 17 R C 2.602 178.764 176.300 -0.231 0.000 1.137 17 R CA 1.948 57.938 56.100 -0.183 0.000 0.943 17 R CB -0.341 29.843 30.300 -0.193 0.000 0.850 17 R HN 0.374 nan 8.270 nan 0.000 0.433 18 M N 0.258 119.617 119.600 -0.402 0.000 2.279 18 M HA -0.166 4.314 4.480 -0.000 0.000 0.264 18 M C 2.201 178.210 176.300 -0.485 0.000 1.062 18 M CA 1.291 56.177 55.300 -0.690 0.000 1.099 18 M CB -0.064 31.595 32.600 -1.568 0.000 1.394 18 M HN 0.286 nan 8.290 nan 0.000 0.426 19 L N -0.825 120.299 121.223 -0.165 0.000 2.072 19 L HA -0.166 4.174 4.340 -0.000 0.000 0.205 19 L C 2.299 179.194 176.870 0.042 0.000 1.079 19 L CA 0.757 55.660 54.840 0.105 0.000 0.752 19 L CB -0.238 41.894 42.059 0.122 0.000 0.906 19 L HN 0.083 nan 8.230 nan 0.000 0.436 20 V N -0.291 119.614 119.914 -0.013 0.000 2.407 20 V HA -0.293 3.827 4.120 -0.000 0.000 0.248 20 V C 2.289 178.384 176.094 0.000 0.000 1.055 20 V CA 1.686 63.993 62.300 0.012 0.000 1.049 20 V CB -0.380 31.444 31.823 0.001 0.000 0.662 20 V HN 0.454 nan 8.190 nan 0.000 0.455 21 E N 0.003 120.172 120.200 -0.053 0.000 2.118 21 E HA -0.197 4.152 4.350 -0.000 0.000 0.195 21 E C 2.358 178.960 176.600 0.004 0.000 0.992 21 E CA 1.648 58.023 56.400 -0.042 0.000 0.804 21 E CB -0.111 29.529 29.700 -0.099 0.000 0.741 21 E HN 0.598 nan 8.360 nan 0.000 0.458 22 S N 0.350 116.068 115.700 0.029 0.000 2.387 22 S HA -0.098 4.371 4.470 -0.000 0.000 0.226 22 S C 2.071 176.724 174.600 0.089 0.000 1.026 22 S CA 0.765 59.016 58.200 0.085 0.000 0.972 22 S CB -0.078 63.212 63.200 0.149 0.000 0.814 22 S HN 0.380 nan 8.310 nan 0.000 0.477 23 A N 2.809 125.678 122.820 0.081 0.000 1.877 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.216 23 A C 1.973 179.589 177.584 0.054 0.000 1.186 23 A CA 1.731 53.812 52.037 0.073 0.000 0.620 23 A CB -0.840 18.203 19.000 0.071 0.000 0.822 23 A HN 0.414 nan 8.150 nan 0.000 0.443 24 N N -0.111 118.619 118.700 0.049 0.000 2.036 24 N HA -0.151 4.589 4.740 -0.000 0.000 0.195 24 N C 1.743 177.277 175.510 0.040 0.000 1.037 24 N CA 1.375 54.448 53.050 0.039 0.000 0.855 24 N CB -0.422 38.085 38.487 0.032 0.000 1.033 24 N HN 0.361 nan 8.380 nan 0.000 0.423 25 R N 0.250 120.781 120.500 0.051 0.000 2.200 25 R HA -0.019 4.321 4.340 -0.000 0.000 0.234 25 R C 1.318 177.672 176.300 0.090 0.000 1.127 25 R CA 0.538 56.676 56.100 0.063 0.000 0.989 25 R CB -0.281 30.061 30.300 0.069 0.000 0.869 25 R HN 0.340 nan 8.270 nan 0.000 0.459 26 L N 0.020 121.304 121.223 0.101 0.000 2.640 26 L HA 0.118 4.457 4.340 -0.000 0.000 0.230 26 L C -0.092 176.777 176.870 -0.002 0.000 1.123 26 L CA 0.222 55.148 54.840 0.143 0.000 0.900 26 L CB -0.342 41.828 42.059 0.184 0.000 1.146 26 L HN 0.330 nan 8.230 nan 0.000 0.484 27 N N 0.665 119.358 118.700 -0.012 0.000 2.725 27 N HA -0.198 4.542 4.740 -0.000 0.000 0.249 27 N C -0.047 175.393 175.510 -0.118 0.000 1.103 27 N CA 0.117 53.128 53.050 -0.065 0.000 0.707 27 N CB -0.945 37.491 38.487 -0.084 0.000 1.043 27 N HN 0.280 nan 8.380 nan 0.000 0.553 28 I N 1.182 121.706 120.570 -0.077 0.000 2.331 28 I HA 0.084 4.254 4.170 -0.000 0.000 0.292 28 I C 0.789 176.875 176.117 -0.051 0.000 0.998 28 I CA -0.308 60.939 61.300 -0.089 0.000 1.267 28 I CB 1.377 39.354 38.000 -0.037 0.000 1.386 28 I HN 0.135 nan 8.210 nan 0.000 0.476 29 Q N 5.393 125.139 119.800 -0.090 0.000 2.314 29 Q HA 0.415 4.755 4.340 -0.000 0.000 0.258 29 Q C -1.426 174.557 176.000 -0.028 0.000 0.954 29 Q CA -0.315 55.423 55.803 -0.108 0.000 0.890 29 Q CB 1.265 29.862 28.738 -0.236 0.000 1.210 29 Q HN 0.495 nan 8.270 nan 0.000 0.410 30 V N 4.290 124.250 119.914 0.078 0.000 2.531 30 V HA 0.351 4.470 4.120 -0.000 0.000 0.301 30 V C -0.813 175.465 176.094 0.306 0.000 1.034 30 V CA -1.081 61.314 62.300 0.158 0.000 0.865 30 V CB 1.999 33.919 31.823 0.161 0.000 0.995 30 V HN 0.775 nan 8.190 nan 0.000 0.424 31 N N 2.858 121.692 118.700 0.223 0.000 2.425 31 N HA 0.544 5.284 4.740 -0.000 0.000 0.268 31 N C -0.682 175.015 175.510 0.311 0.000 0.991 31 N CA -0.237 52.989 53.050 0.293 0.000 0.931 31 N CB 2.146 40.718 38.487 0.142 0.000 1.130 31 N HN 0.417 nan 8.380 nan 0.000 0.493 32 V N 2.671 122.875 119.914 0.483 0.000 2.427 32 V HA 0.317 4.437 4.120 -0.000 0.000 0.286 32 V C -0.173 175.985 176.094 0.106 0.000 1.034 32 V CA -0.848 61.538 62.300 0.143 0.000 0.893 32 V CB 1.635 33.375 31.823 -0.139 0.000 0.982 32 V HN 0.407 nan 8.190 nan 0.000 0.452 33 L N 5.667 126.942 121.223 0.087 0.000 2.264 33 L HA 0.782 5.122 4.340 -0.000 0.000 0.287 33 L C -0.592 176.349 176.870 0.120 0.000 1.039 33 L CA 0.849 55.749 54.840 0.101 0.000 0.829 33 L CB 0.321 42.451 42.059 0.119 0.000 1.211 33 L HN 0.836 nan 8.230 nan 0.000 0.427 34 D N 2.788 123.235 120.400 0.078 0.000 3.024 34 D HA 0.457 5.097 4.640 -0.000 0.000 0.354 34 D C -1.177 175.136 176.300 0.022 0.000 1.431 34 D CA 0.166 54.219 54.000 0.088 0.000 0.842 34 D CB 1.215 42.055 40.800 0.067 0.000 1.437 34 D HN 0.642 nan 8.370 nan 0.000 0.507 35 A N 0.218 123.043 122.820 0.009 0.000 2.327 35 A HA 0.419 4.739 4.320 -0.000 0.000 0.255 35 A C -0.273 177.292 177.584 -0.031 0.000 1.099 35 A CA -0.025 52.004 52.037 -0.013 0.000 0.801 35 A CB -0.037 18.954 19.000 -0.015 0.000 1.062 35 A HN 0.406 nan 8.150 nan 0.000 0.496 36 D N 0.223 120.607 120.400 -0.027 0.000 2.414 36 D HA 0.179 4.819 4.640 -0.000 0.000 0.242 36 D C 0.662 176.936 176.300 -0.044 0.000 1.129 36 D CA 0.959 54.940 54.000 -0.033 0.000 0.885 36 D CB 0.450 41.240 40.800 -0.017 0.000 1.198 36 D HN 0.614 nan 8.370 nan 0.000 0.437 37 N N -0.177 118.488 118.700 -0.059 0.000 2.753 37 N HA -0.216 4.524 4.740 -0.000 0.000 0.251 37 N C -0.708 174.765 175.510 -0.061 0.000 1.097 37 N CA 1.021 54.037 53.050 -0.056 0.000 0.786 37 N CB -0.811 37.657 38.487 -0.033 0.000 1.137 37 N HN 0.404 nan 8.380 nan 0.000 0.566 38 S N -1.562 114.089 115.700 -0.081 0.000 2.603 38 S HA 0.437 4.907 4.470 -0.000 0.000 0.268 38 S C -1.163 173.382 174.600 -0.092 0.000 1.317 38 S CA -0.734 57.422 58.200 -0.072 0.000 1.012 38 S CB 1.474 64.631 63.200 -0.071 0.000 0.926 38 S HN -0.078 nan 8.310 nan 0.000 0.539 39 P HA -0.181 nan 4.420 nan 0.000 0.217 39 P C 1.608 178.845 177.300 -0.106 0.000 1.158 39 P CA 2.367 65.422 63.100 -0.075 0.000 0.887 39 P CB -0.296 31.356 31.700 -0.080 0.000 0.792 40 A N -0.528 122.212 122.820 -0.134 0.000 1.933 40 A HA -0.221 4.099 4.320 -0.000 0.000 0.218 40 A C 2.087 179.559 177.584 -0.187 0.000 1.175 40 A CA 1.812 53.761 52.037 -0.148 0.000 0.628 40 A CB -1.023 17.888 19.000 -0.148 0.000 0.814 40 A HN 0.168 nan 8.150 nan 0.000 0.444 41 K N -0.244 119.999 120.400 -0.261 0.000 2.148 41 K HA -0.157 4.163 4.320 -0.000 0.000 0.204 41 K C 2.041 178.527 176.600 -0.192 0.000 1.050 41 K CA 1.458 57.510 56.287 -0.391 0.000 0.942 41 K CB -0.204 32.008 32.500 -0.480 0.000 0.724 41 K HN 0.654 nan 8.250 nan 0.000 0.446 42 Q N 0.608 120.335 119.800 -0.121 0.000 2.443 42 Q HA -0.115 4.225 4.340 -0.000 0.000 0.213 42 Q C 1.517 177.491 176.000 -0.043 0.000 0.982 42 Q CA 1.014 56.777 55.803 -0.067 0.000 0.894 42 Q CB -0.252 28.456 28.738 -0.050 0.000 0.947 42 Q HN 0.556 nan 8.270 nan 0.000 0.480 43 I N -4.353 116.192 120.570 -0.042 0.000 3.817 43 I HA 0.365 4.535 4.170 -0.000 0.000 0.325 43 I C 0.017 176.141 176.117 0.012 0.000 1.550 43 I CA -0.497 60.792 61.300 -0.018 0.000 1.100 43 I CB 1.187 39.169 38.000 -0.030 0.000 1.216 43 I HN -0.171 nan 8.210 nan 0.000 0.481 44 S N 2.050 117.766 115.700 0.027 0.000 2.389 44 S HA 0.672 5.142 4.470 -0.000 0.000 0.201 44 S C 0.100 174.743 174.600 0.071 0.000 1.422 44 S CA -0.211 58.056 58.200 0.112 0.000 1.216 44 S CB 0.768 64.097 63.200 0.216 0.000 1.130 44 S HN 0.431 nan 8.310 nan 0.000 0.465 45 A N 4.396 127.250 122.820 0.056 0.000 2.990 45 A HA 0.608 4.927 4.320 -0.000 0.000 0.282 45 A C 0.044 177.660 177.584 0.054 0.000 1.688 45 A CA -0.083 51.971 52.037 0.027 0.000 1.391 45 A CB -0.875 18.142 19.000 0.028 0.000 1.112 45 A HN 1.082 nan 8.150 nan 0.000 0.588 46 H N -2.774 116.293 119.070 -0.004 0.000 2.960 46 H HA 0.612 5.168 4.556 -0.000 0.000 0.323 46 H C -1.348 173.907 175.328 -0.122 0.000 1.326 46 H CA -1.074 54.922 56.048 -0.087 0.000 1.124 46 H CB 0.443 30.120 29.762 -0.141 0.000 1.853 46 H HN 0.065 nan 8.280 nan 0.000 0.536 47 D N -0.139 120.336 120.400 0.125 0.000 2.706 47 D HA 0.241 4.881 4.640 -0.000 0.000 0.236 47 D C 1.149 177.509 176.300 0.100 0.000 1.231 47 D CA 0.551 54.588 54.000 0.062 0.000 0.828 47 D CB 0.155 40.977 40.800 0.037 0.000 1.015 47 D HN 0.777 nan 8.370 nan 0.000 0.484 48 G N -0.772 108.170 108.800 0.236 0.000 2.850 48 G HA2 -0.059 3.901 3.960 -0.000 0.000 0.211 48 G HA3 -0.059 3.901 3.960 -0.000 0.000 0.211 48 G C 0.651 175.568 174.900 0.030 0.000 1.124 48 G CA -0.224 44.940 45.100 0.107 0.000 0.769 48 G HN 0.296 nan 8.290 nan 0.000 0.535 49 H N -0.071 119.055 119.070 0.093 0.000 2.757 49 H HA 0.356 4.912 4.556 -0.000 0.000 0.370 49 H C -0.425 174.918 175.328 0.025 0.000 1.172 49 H CA 0.050 56.109 56.048 0.018 0.000 1.426 49 H CB 1.486 31.200 29.762 -0.080 0.000 1.438 49 H HN -0.124 nan 8.280 nan 0.000 0.612 50 V N 2.119 122.134 119.914 0.167 0.000 2.531 50 V HA 0.116 4.236 4.120 -0.000 0.000 0.301 50 V C 0.021 176.156 176.094 0.067 0.000 1.034 50 V CA -0.833 61.522 62.300 0.093 0.000 0.865 50 V CB 1.960 33.830 31.823 0.078 0.000 0.995 50 V HN 0.783 nan 8.190 nan 0.000 0.424 51 T N 4.070 118.650 114.554 0.045 0.000 2.761 51 T HA 0.680 5.030 4.350 -0.000 0.000 0.296 51 T C 0.472 175.178 174.700 0.010 0.000 0.934 51 T CA 0.468 62.581 62.100 0.022 0.000 1.091 51 T CB 0.864 69.741 68.868 0.015 0.000 0.896 51 T HN 1.339 nan 8.240 nan 0.000 0.515 52 G N 1.646 110.447 108.800 0.001 0.000 2.359 52 G HA2 0.359 4.319 3.960 -0.000 0.000 0.293 52 G HA3 0.359 4.319 3.960 -0.000 0.000 0.293 52 G C -0.968 173.905 174.900 -0.045 0.000 1.300 52 G CA -0.651 44.435 45.100 -0.023 0.000 0.888 52 G HN 0.731 nan 8.290 nan 0.000 0.541 53 S N -1.138 114.493 115.700 -0.115 0.000 2.578 53 S HA 0.636 5.106 4.470 -0.000 0.000 0.283 53 S C 1.319 175.793 174.600 -0.210 0.000 1.195 53 S CA 0.083 58.112 58.200 -0.285 0.000 1.050 53 S CB 0.583 63.514 63.200 -0.448 0.000 1.012 53 S HN 1.270 nan 8.310 nan 0.000 0.511 54 F N 2.294 122.246 119.950 0.003 0.000 2.661 54 F HA 0.261 4.788 4.527 -0.000 0.000 0.298 54 F C 1.535 177.350 175.800 0.025 0.000 1.137 54 F CA 0.175 58.182 58.000 0.011 0.000 1.454 54 F CB -0.606 38.398 39.000 0.006 0.000 1.103 54 F HN 0.639 nan 8.300 nan 0.000 0.577 55 K N 1.290 121.501 120.400 -0.316 0.000 2.500 55 K HA 0.158 4.478 4.320 -0.000 0.000 0.206 55 K C -0.100 176.455 176.600 -0.075 0.000 1.034 55 K CA -0.103 56.126 56.287 -0.098 0.000 1.179 55 K CB -0.011 32.422 32.500 -0.112 0.000 0.884 55 K HN 0.394 nan 8.250 nan 0.000 0.493 56 E N 1.970 122.128 120.200 -0.071 0.000 2.141 56 E HA 0.106 4.456 4.350 -0.000 0.000 0.259 56 E C 0.561 177.155 176.600 -0.009 0.000 0.883 56 E CA -0.594 55.777 56.400 -0.048 0.000 0.744 56 E CB 1.060 30.718 29.700 -0.070 0.000 1.150 56 E HN 0.282 nan 8.360 nan 0.000 0.420 57 R N 3.498 123.998 120.500 0.001 0.000 2.159 57 R HA -0.246 4.094 4.340 -0.000 0.000 0.249 57 R C 1.285 177.589 176.300 0.007 0.000 1.136 57 R CA 2.356 58.463 56.100 0.012 0.000 0.951 57 R CB 0.039 30.345 30.300 0.009 0.000 0.876 57 R HN 0.506 nan 8.270 nan 0.000 0.440 58 E N -0.133 120.066 120.200 -0.001 0.000 2.150 58 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 58 E C 1.890 178.493 176.600 0.005 0.000 0.985 58 E CA 1.290 57.689 56.400 -0.001 0.000 0.814 58 E CB -0.267 29.430 29.700 -0.006 0.000 0.752 58 E HN 0.564 nan 8.360 nan 0.000 0.466 59 A N 0.789 123.611 122.820 0.004 0.000 1.897 59 A HA -0.083 4.236 4.320 -0.000 0.000 0.215 59 A C 2.578 180.179 177.584 0.028 0.000 1.181 59 A CA 1.051 53.095 52.037 0.012 0.000 0.620 59 A CB -0.562 18.439 19.000 0.001 0.000 0.821 59 A HN 0.127 nan 8.150 nan 0.000 0.443 60 V N 1.580 121.514 119.914 0.033 0.000 2.407 60 V HA -0.275 3.844 4.120 -0.000 0.000 0.248 60 V C 2.743 178.858 176.094 0.035 0.000 1.055 60 V CA 2.247 64.577 62.300 0.049 0.000 1.049 60 V CB -0.907 30.948 31.823 0.053 0.000 0.662 60 V HN 0.801 nan 8.190 nan 0.000 0.455 61 R N 0.417 120.930 120.500 0.021 0.000 2.148 61 R HA -0.166 4.174 4.340 -0.000 0.000 0.223 61 R C 2.133 178.443 176.300 0.017 0.000 1.088 61 R CA 1.569 57.678 56.100 0.014 0.000 0.985 61 R CB -0.445 29.857 30.300 0.003 0.000 0.880 61 R HN 0.600 nan 8.270 nan 0.000 0.451 62 Q N 1.266 121.077 119.800 0.019 0.000 1.990 62 Q HA -0.154 4.186 4.340 -0.000 0.000 0.200 62 Q C 2.227 178.244 176.000 0.028 0.000 0.980 62 Q CA 1.361 57.176 55.803 0.020 0.000 0.832 62 Q CB -0.104 28.646 28.738 0.020 0.000 0.897 62 Q HN 0.355 nan 8.270 nan 0.000 0.427 63 L N 0.953 122.200 121.223 0.039 0.000 2.051 63 L HA -0.229 4.111 4.340 -0.000 0.000 0.214 63 L C 2.254 179.149 176.870 0.041 0.000 1.076 63 L CA 2.431 57.301 54.840 0.050 0.000 0.758 63 L CB -0.749 41.349 42.059 0.064 0.000 0.890 63 L HN 0.331 nan 8.230 nan 0.000 0.433 64 A N -0.436 122.406 122.820 0.036 0.000 1.902 64 A HA -0.281 4.039 4.320 -0.000 0.000 0.217 64 A C 2.424 180.021 177.584 0.022 0.000 1.181 64 A CA 1.937 53.992 52.037 0.030 0.000 0.623 64 A CB -0.704 18.311 19.000 0.026 0.000 0.818 64 A HN 0.585 nan 8.150 nan 0.000 0.443 65 K N -0.758 119.653 120.400 0.017 0.000 2.152 65 K HA -0.138 4.182 4.320 -0.000 0.000 0.206 65 K C 1.506 178.111 176.600 0.009 0.000 1.048 65 K CA 1.838 58.132 56.287 0.011 0.000 0.933 65 K CB -0.374 32.132 32.500 0.009 0.000 0.721 65 K HN 0.352 nan 8.250 nan 0.000 0.447 66 T N 0.352 114.913 114.554 0.012 0.000 3.072 66 T HA -0.025 4.325 4.350 -0.000 0.000 0.266 66 T C 0.663 175.364 174.700 0.002 0.000 1.127 66 T CA 0.754 62.859 62.100 0.008 0.000 1.107 66 T CB -0.534 68.346 68.868 0.020 0.000 0.910 66 T HN 0.549 nan 8.240 nan 0.000 0.513 67 C N -1.274 118.030 119.300 0.008 0.000 3.321 67 C HA 0.612 5.072 4.460 -0.000 0.000 0.363 67 C C 0.536 175.528 174.990 0.005 0.000 1.705 67 C CA -0.942 58.078 59.018 0.003 0.000 1.298 67 C CB 1.070 28.819 27.740 0.015 0.000 2.086 67 C HN 0.078 nan 8.230 nan 0.000 0.438 68 D N -0.358 120.044 120.400 0.003 0.000 2.355 68 D HA 0.235 4.875 4.640 -0.000 0.000 0.206 68 D C -0.088 176.221 176.300 0.015 0.000 1.010 68 D CA 1.039 55.042 54.000 0.005 0.000 0.875 68 D CB 1.274 42.072 40.800 -0.003 0.000 0.966 68 D HN 0.410 nan 8.370 nan 0.000 0.512 69 V N 1.041 120.966 119.914 0.019 0.000 2.852 69 V HA 0.234 4.354 4.120 -0.000 0.000 0.300 69 V C -1.521 174.594 176.094 0.035 0.000 1.205 69 V CA -0.672 61.643 62.300 0.026 0.000 0.940 69 V CB 2.418 34.251 31.823 0.017 0.000 1.047 69 V HN -0.254 nan 8.190 nan 0.000 0.429 70 V N 5.300 125.240 119.914 0.044 0.000 2.513 70 V HA 0.836 4.955 4.120 -0.000 0.000 0.299 70 V C 0.199 176.326 176.094 0.056 0.000 1.035 70 V CA 0.029 62.360 62.300 0.052 0.000 0.889 70 V CB 1.758 33.615 31.823 0.057 0.000 0.988 70 V HN 1.026 nan 8.190 nan 0.000 0.440 71 T N 2.349 116.939 114.554 0.060 0.000 2.654 71 T HA 0.890 5.240 4.350 -0.000 0.000 0.289 71 T C -1.245 173.469 174.700 0.024 0.000 1.062 71 T CA 0.204 62.346 62.100 0.069 0.000 1.041 71 T CB 1.992 70.957 68.868 0.162 0.000 1.417 71 T HN 1.148 nan 8.240 nan 0.000 0.510 72 A N 0.435 123.237 122.820 -0.029 0.000 2.587 72 A HA 0.710 5.030 4.320 -0.000 0.000 0.293 72 A C -0.411 177.059 177.584 -0.189 0.000 1.087 72 A CA -0.461 51.511 52.037 -0.108 0.000 0.692 72 A CB 1.451 20.377 19.000 -0.123 0.000 1.291 72 A HN 0.898 nan 8.150 nan 0.000 0.407 73 E N 0.052 120.115 120.200 -0.228 0.000 2.538 73 E HA 0.512 4.862 4.350 -0.000 0.000 0.207 73 E C -0.175 176.256 176.600 -0.282 0.000 1.002 73 E CA 0.030 56.287 56.400 -0.239 0.000 0.952 73 E CB 0.535 30.122 29.700 -0.189 0.000 1.031 73 E HN 0.549 nan 8.360 nan 0.000 0.476 74 I N -0.064 120.302 120.570 -0.341 0.000 2.827 74 I HA 0.207 4.377 4.170 -0.000 0.000 0.298 74 I C -0.385 175.515 176.117 -0.362 0.000 1.235 74 I CA -0.675 60.397 61.300 -0.381 0.000 1.021 74 I CB 2.169 39.840 38.000 -0.548 0.000 1.259 74 I HN -0.196 nan 8.210 nan 0.000 0.427 75 E N 3.153 123.080 120.200 -0.454 0.000 2.216 75 E HA -0.008 4.342 4.350 -0.000 0.000 0.192 75 E C 0.040 176.483 176.600 -0.261 0.000 0.988 75 E CA 0.750 56.914 56.400 -0.393 0.000 0.834 75 E CB -0.039 29.400 29.700 -0.435 0.000 0.772 75 E HN 0.437 nan 8.360 nan 0.000 0.479 76 H N 1.204 120.288 119.070 0.025 0.000 3.680 76 H HA 0.133 4.689 4.556 -0.000 0.000 0.204 76 H C 0.217 175.710 175.328 0.276 0.000 1.738 76 H CA -0.004 56.129 56.048 0.142 0.000 1.409 76 H CB -1.492 28.374 29.762 0.174 0.000 1.730 76 H HN 0.013 nan 8.280 nan 0.000 0.684 77 V N -2.070 118.005 119.914 0.269 0.000 3.046 77 V HA 0.280 4.400 4.120 -0.000 0.000 0.316 77 V C 0.403 176.622 176.094 0.208 0.000 1.104 77 V CA -1.286 61.193 62.300 0.299 0.000 1.006 77 V CB 2.826 34.764 31.823 0.190 0.000 1.058 77 V HN 0.126 nan 8.190 nan 0.000 0.440 78 D N 2.385 122.893 120.400 0.179 0.000 2.357 78 D HA 0.072 4.711 4.640 -0.000 0.000 0.265 78 D C 1.434 177.795 176.300 0.101 0.000 1.334 78 D CA 0.850 54.940 54.000 0.151 0.000 0.984 78 D CB 1.141 42.009 40.800 0.113 0.000 1.077 78 D HN 1.002 nan 8.370 nan 0.000 0.514 79 T N 0.883 115.479 114.554 0.071 0.000 3.148 79 T HA -0.057 4.293 4.350 -0.000 0.000 0.253 79 T C 1.468 175.926 174.700 -0.403 0.000 1.134 79 T CA 0.435 62.491 62.100 -0.073 0.000 1.051 79 T CB -0.258 68.605 68.868 -0.009 0.000 0.959 79 T HN 0.306 nan 8.240 nan 0.000 0.525 80 Y N 1.318 121.564 120.300 -0.089 0.000 2.301 80 Y HA 0.450 5.000 4.550 -0.000 0.000 0.295 80 Y C 2.933 178.719 175.900 -0.190 0.000 1.119 80 Y CA 0.343 58.339 58.100 -0.174 0.000 1.162 80 Y CB -0.673 37.730 38.460 -0.095 0.000 1.046 80 Y HN 0.301 nan 8.280 nan 0.000 0.538 81 A N 0.733 123.559 122.820 0.010 0.000 1.865 81 A HA -0.184 4.135 4.320 -0.000 0.000 0.217 81 A C 2.154 179.670 177.584 -0.114 0.000 1.191 81 A CA 1.875 53.894 52.037 -0.029 0.000 0.623 81 A CB -1.210 17.799 19.000 0.014 0.000 0.826 81 A HN 0.438 nan 8.150 nan 0.000 0.444 82 L N -0.880 120.263 121.223 -0.135 0.000 1.956 82 L HA -0.278 4.062 4.340 -0.000 0.000 0.216 82 L C 2.644 179.278 176.870 -0.393 0.000 1.073 82 L CA 2.140 56.885 54.840 -0.159 0.000 0.762 82 L CB -0.985 41.068 42.059 -0.010 0.000 0.889 82 L HN 0.584 nan 8.230 nan 0.000 0.433 83 E N 0.424 120.075 120.200 -0.916 0.000 2.136 83 E HA -0.356 3.994 4.350 -0.000 0.000 0.208 83 E C 2.106 178.398 176.600 -0.513 0.000 1.035 83 E CA 2.151 57.765 56.400 -1.311 0.000 0.838 83 E CB -0.067 28.669 29.700 -1.607 0.000 0.748 83 E HN 0.481 nan 8.360 nan 0.000 0.459 84 E N -0.516 119.485 120.200 -0.331 0.000 2.070 84 E HA -0.177 4.172 4.350 -0.000 0.000 0.197 84 E C 1.846 178.383 176.600 -0.105 0.000 1.004 84 E CA 1.376 57.682 56.400 -0.157 0.000 0.805 84 E CB 0.040 29.684 29.700 -0.094 0.000 0.744 84 E HN 0.185 nan 8.360 nan 0.000 0.451 85 V N 0.093 119.946 119.914 -0.101 0.000 3.633 85 V HA 0.174 4.294 4.120 -0.000 0.000 0.283 85 V C 1.485 177.573 176.094 -0.011 0.000 1.305 85 V CA 0.872 63.146 62.300 -0.043 0.000 1.153 85 V CB 0.006 31.815 31.823 -0.023 0.000 0.950 85 V HN 0.392 nan 8.190 nan 0.000 0.432 86 A N 0.204 123.014 122.820 -0.018 0.000 2.186 86 A HA -0.124 4.195 4.320 -0.000 0.000 0.219 86 A C 2.260 179.891 177.584 0.078 0.000 1.159 86 A CA 1.836 53.923 52.037 0.083 0.000 0.680 86 A CB -0.377 18.750 19.000 0.212 0.000 0.787 86 A HN 0.734 nan 8.150 nan 0.000 0.467 87 S N -0.070 115.654 115.700 0.041 0.000 2.496 87 S HA -0.008 4.462 4.470 -0.000 0.000 0.224 87 S C 1.119 175.738 174.600 0.032 0.000 0.996 87 S CA 0.734 58.958 58.200 0.039 0.000 0.927 87 S CB -0.010 63.207 63.200 0.027 0.000 0.774 87 S HN 0.740 nan 8.310 nan 0.000 0.524 88 E N 0.491 120.708 120.200 0.027 0.000 2.511 88 E HA 0.402 4.752 4.350 -0.000 0.000 0.209 88 E C -0.067 176.549 176.600 0.026 0.000 0.986 88 E CA 0.059 56.472 56.400 0.022 0.000 0.974 88 E CB 0.945 30.654 29.700 0.015 0.000 1.030 88 E HN 0.324 nan 8.360 nan 0.000 0.490 89 V N 0.776 120.712 119.914 0.036 0.000 3.178 89 V HA 0.302 4.422 4.120 -0.000 0.000 0.302 89 V C -1.595 174.531 176.094 0.052 0.000 1.262 89 V CA -0.945 61.377 62.300 0.038 0.000 1.030 89 V CB 2.812 34.655 31.823 0.034 0.000 1.074 89 V HN -0.119 nan 8.190 nan 0.000 0.438 90 K N 3.444 123.872 120.400 0.046 0.000 2.218 90 K HA 0.666 4.986 4.320 -0.000 0.000 0.276 90 K C -1.015 175.621 176.600 0.060 0.000 1.022 90 K CA 0.028 56.345 56.287 0.051 0.000 0.946 90 K CB 1.074 33.594 32.500 0.033 0.000 1.000 90 K HN 0.531 nan 8.250 nan 0.000 0.468 91 I N 3.157 123.774 120.570 0.078 0.000 2.439 91 I HA 0.273 4.443 4.170 -0.000 0.000 0.285 91 I C -0.712 175.441 176.117 0.060 0.000 1.021 91 I CA -0.536 60.819 61.300 0.091 0.000 1.091 91 I CB 1.618 39.715 38.000 0.163 0.000 1.242 91 I HN 0.398 nan 8.210 nan 0.000 0.439 92 E N 7.428 127.650 120.200 0.037 0.000 2.278 92 E HA 0.424 4.774 4.350 -0.000 0.000 0.272 92 E C -2.629 173.978 176.600 0.011 0.000 0.890 92 E CA -1.715 54.692 56.400 0.012 0.000 0.770 92 E CB 2.824 32.512 29.700 -0.021 0.000 1.212 92 E HN 0.168 nan 8.360 nan 0.000 0.415 93 P HA 0.162 nan 4.420 nan 0.000 0.279 93 P C -0.047 177.255 177.300 0.002 0.000 1.282 93 P CA -0.521 62.584 63.100 0.009 0.000 0.788 93 P CB 0.522 32.221 31.700 -0.001 0.000 1.139 94 S N 0.325 116.010 115.700 -0.024 0.000 2.553 94 S HA -0.083 4.387 4.470 -0.000 0.000 0.293 94 S C 1.389 175.928 174.600 -0.102 0.000 1.296 94 S CA -0.159 57.953 58.200 -0.148 0.000 1.046 94 S CB -0.251 62.807 63.200 -0.235 0.000 0.810 94 S HN 0.641 nan 8.310 nan 0.000 0.505 95 W N 2.195 123.486 121.300 -0.015 0.000 2.518 95 W HA -0.015 4.644 4.660 -0.000 0.000 0.273 95 W C 1.383 177.870 176.519 -0.054 0.000 1.247 95 W CA 0.226 57.544 57.345 -0.046 0.000 1.288 95 W CB -0.553 28.872 29.460 -0.058 0.000 1.107 95 W HN 0.695 nan 8.180 nan 0.000 0.586 96 Q N 1.268 120.578 119.800 -0.817 0.000 2.046 96 Q HA -0.093 4.247 4.340 -0.000 0.000 0.200 96 Q C 2.760 178.639 176.000 -0.203 0.000 0.975 96 Q CA 2.217 57.620 55.803 -0.666 0.000 0.836 96 Q CB -0.318 27.851 28.738 -0.948 0.000 0.896 96 Q HN 0.291 nan 8.270 nan 0.000 0.428 97 A N 0.875 123.610 122.820 -0.141 0.000 1.877 97 A HA -0.193 4.127 4.320 -0.000 0.000 0.216 97 A C 1.978 179.534 177.584 -0.046 0.000 1.186 97 A CA 1.308 53.360 52.037 0.026 0.000 0.620 97 A CB -0.783 18.264 19.000 0.079 0.000 0.822 97 A HN 0.378 nan 8.150 nan 0.000 0.443 98 I N -0.946 119.600 120.570 -0.039 0.000 2.248 98 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 98 I C 2.702 178.829 176.117 0.017 0.000 1.107 98 I CA 1.824 63.105 61.300 -0.032 0.000 1.373 98 I CB -0.414 37.588 38.000 0.004 0.000 1.055 98 I HN 0.361 nan 8.210 nan 0.000 0.418 99 R N 0.577 121.117 120.500 0.067 0.000 2.081 99 R HA -0.154 4.186 4.340 -0.000 0.000 0.235 99 R C 2.298 178.645 176.300 0.079 0.000 1.131 99 R CA 2.113 58.269 56.100 0.093 0.000 0.960 99 R CB -0.217 30.167 30.300 0.140 0.000 0.856 99 R HN 0.326 nan 8.270 nan 0.000 0.436 100 T N 1.119 115.703 114.554 0.051 0.000 2.732 100 T HA -0.063 4.286 4.350 -0.000 0.000 0.261 100 T C 1.873 176.615 174.700 0.071 0.000 1.040 100 T CA 1.421 63.558 62.100 0.061 0.000 1.145 100 T CB -0.168 68.726 68.868 0.044 0.000 0.866 100 T HN 0.174 nan 8.240 nan 0.000 0.427 101 I N 2.135 122.715 120.570 0.018 0.000 2.185 101 I HA -0.321 3.849 4.170 -0.000 0.000 0.246 101 I C 2.934 179.057 176.117 0.011 0.000 1.088 101 I CA 1.773 63.044 61.300 -0.049 0.000 1.347 101 I CB -0.653 37.209 38.000 -0.231 0.000 1.041 101 I HN 0.458 nan 8.210 nan 0.000 0.415 102 Q N 0.839 120.662 119.800 0.037 0.000 2.291 102 Q HA -0.147 4.193 4.340 -0.000 0.000 0.205 102 Q C 0.928 177.036 176.000 0.179 0.000 0.970 102 Q CA 1.009 56.881 55.803 0.114 0.000 0.876 102 Q CB -0.287 28.536 28.738 0.142 0.000 0.935 102 Q HN 0.441 nan 8.270 nan 0.000 0.455 103 N N 0.920 119.703 118.700 0.139 0.000 2.457 103 N HA 0.071 4.811 4.740 -0.000 0.000 0.250 103 N C 0.069 175.639 175.510 0.100 0.000 0.982 103 N CA -0.164 52.970 53.050 0.140 0.000 0.941 103 N CB 1.055 39.624 38.487 0.137 0.000 1.120 103 N HN 0.144 nan 8.380 nan 0.000 0.505 104 K N 2.511 122.971 120.400 0.099 0.000 2.152 104 K HA -0.159 4.161 4.320 -0.000 0.000 0.206 104 K C 1.382 177.885 176.600 -0.162 0.000 1.048 104 K CA 1.109 57.414 56.287 0.029 0.000 0.933 104 K CB -0.113 32.484 32.500 0.161 0.000 0.721 104 K HN 0.485 nan 8.250 nan 0.000 0.447 105 F N 3.245 122.908 119.950 -0.479 0.000 2.113 105 F HA -0.125 4.402 4.527 -0.000 0.000 0.297 105 F C 1.738 177.405 175.800 -0.221 0.000 1.103 105 F CA 1.346 58.986 58.000 -0.600 0.000 1.248 105 F CB -0.307 38.377 39.000 -0.527 0.000 0.999 105 F HN -0.005 nan 8.300 nan 0.000 0.475 106 N N 0.467 119.129 118.700 -0.064 0.000 2.223 106 N HA -0.209 4.531 4.740 -0.000 0.000 0.185 106 N C 1.901 177.397 175.510 -0.024 0.000 1.016 106 N CA 1.242 54.254 53.050 -0.063 0.000 0.863 106 N CB -0.729 37.797 38.487 0.065 0.000 0.983 106 N HN 0.549 nan 8.380 nan 0.000 0.429 107 Q N 1.282 121.090 119.800 0.014 0.000 2.020 107 Q HA -0.109 4.230 4.340 -0.000 0.000 0.202 107 Q C 1.560 177.620 176.000 0.101 0.000 0.982 107 Q CA 1.296 57.163 55.803 0.106 0.000 0.838 107 Q CB 0.097 28.890 28.738 0.092 0.000 0.899 107 Q HN 0.271 nan 8.270 nan 0.000 0.423 108 K N 0.189 120.598 120.400 0.016 0.000 1.991 108 K HA -0.171 4.149 4.320 -0.000 0.000 0.212 108 K C 2.029 178.632 176.600 0.006 0.000 1.049 108 K CA 1.431 57.747 56.287 0.048 0.000 0.932 108 K CB -0.169 32.397 32.500 0.110 0.000 0.717 108 K HN 0.232 nan 8.250 nan 0.000 0.441 109 E N 0.285 120.403 120.200 -0.137 0.000 2.219 109 E HA -0.231 4.118 4.350 -0.000 0.000 0.198 109 E C 1.933 178.520 176.600 -0.022 0.000 0.998 109 E CA 1.374 57.680 56.400 -0.158 0.000 0.818 109 E CB -0.240 29.215 29.700 -0.409 0.000 0.741 109 E HN 0.443 nan 8.360 nan 0.000 0.477 110 H N 0.065 119.101 119.070 -0.057 0.000 2.415 110 H HA 0.098 4.653 4.556 -0.000 0.000 0.297 110 H C 2.070 177.422 175.328 0.041 0.000 1.048 110 H CA 0.846 56.888 56.048 -0.010 0.000 1.365 110 H CB -0.123 29.613 29.762 -0.043 0.000 1.421 110 H HN 0.025 nan 8.280 nan 0.000 0.533 111 L N -0.054 121.193 121.223 0.040 0.000 2.217 111 L HA -0.064 4.276 4.340 -0.000 0.000 0.211 111 L C 2.536 179.411 176.870 0.009 0.000 1.107 111 L CA 0.766 55.587 54.840 -0.031 0.000 0.783 111 L CB -0.297 41.779 42.059 0.028 0.000 0.919 111 L HN 0.292 nan 8.230 nan 0.000 0.442 112 R N 0.709 121.205 120.500 -0.007 0.000 2.096 112 R HA -0.208 4.132 4.340 -0.000 0.000 0.240 112 R C 2.219 178.495 176.300 -0.040 0.000 1.139 112 R CA 1.506 57.592 56.100 -0.024 0.000 0.952 112 R CB -0.361 29.915 30.300 -0.040 0.000 0.854 112 R HN 0.370 nan 8.270 nan 0.000 0.436 113 K N -0.147 120.209 120.400 -0.072 0.000 2.173 113 K HA -0.195 4.125 4.320 -0.000 0.000 0.207 113 K C 1.136 177.564 176.600 -0.286 0.000 1.046 113 K CA 1.587 57.752 56.287 -0.204 0.000 0.929 113 K CB -0.180 32.108 32.500 -0.353 0.000 0.720 113 K HN 0.380 nan 8.250 nan 0.000 0.453 114 Y N 0.312 120.473 120.300 -0.231 0.000 2.645 114 Y HA 0.187 4.737 4.550 -0.000 0.000 0.307 114 Y C 1.055 176.879 175.900 -0.127 0.000 1.151 114 Y CA -0.352 57.634 58.100 -0.190 0.000 1.291 114 Y CB 0.385 38.705 38.460 -0.233 0.000 1.135 114 Y HN 0.158 nan 8.280 nan 0.000 0.523 115 G N 1.597 110.396 108.800 -0.001 0.000 2.356 115 G HA2 -0.283 3.676 3.960 -0.000 0.000 0.296 115 G HA3 -0.283 3.676 3.960 -0.000 0.000 0.296 115 G C -0.129 174.774 174.900 0.006 0.000 1.022 115 G CA -0.045 45.049 45.100 -0.010 0.000 0.961 115 G HN 0.381 nan 8.290 nan 0.000 0.510 116 I N 1.734 122.311 120.570 0.012 0.000 2.304 116 I HA 0.220 4.389 4.170 -0.000 0.000 0.291 116 I C -1.395 174.728 176.117 0.009 0.000 1.018 116 I CA -2.091 59.213 61.300 0.007 0.000 1.260 116 I CB 1.090 39.090 38.000 0.001 0.000 1.390 116 I HN 0.027 nan 8.210 nan 0.000 0.475 117 P HA 0.143 nan 4.420 nan 0.000 0.265 117 P C -0.729 176.597 177.300 0.043 0.000 1.193 117 P CA 0.162 63.277 63.100 0.026 0.000 0.765 117 P CB 1.075 32.794 31.700 0.032 0.000 0.823 118 M N 0.602 120.233 119.600 0.052 0.000 3.008 118 M HA 0.726 5.206 4.480 -0.000 0.000 0.271 118 M C -1.386 174.962 176.300 0.081 0.000 1.265 118 M CA -1.294 54.059 55.300 0.088 0.000 0.817 118 M CB 1.513 34.158 32.600 0.075 0.000 1.638 118 M HN 0.211 nan 8.290 nan 0.000 0.479 119 A N 0.783 123.678 122.820 0.124 0.000 2.351 119 A HA 0.433 4.753 4.320 -0.000 0.000 0.257 119 A C -0.224 177.368 177.584 0.013 0.000 1.087 119 A CA -0.234 51.857 52.037 0.089 0.000 0.798 119 A CB 0.342 19.417 19.000 0.125 0.000 1.033 119 A HN 0.803 nan 8.150 nan 0.000 0.488 120 E N 0.520 120.719 120.200 -0.001 0.000 2.349 120 E HA 0.381 4.731 4.350 -0.000 0.000 0.265 120 E C -0.406 176.221 176.600 0.045 0.000 1.064 120 E CA -0.036 56.325 56.400 -0.065 0.000 0.886 120 E CB 0.475 30.180 29.700 0.008 0.000 1.036 120 E HN 0.900 nan 8.360 nan 0.000 0.413 121 H N 0.660 119.845 119.070 0.191 0.000 2.960 121 H HA 0.587 5.143 4.556 -0.000 0.000 0.323 121 H C -0.809 174.670 175.328 0.251 0.000 1.326 121 H CA -1.302 54.902 56.048 0.261 0.000 1.124 121 H CB 1.303 31.345 29.762 0.466 0.000 1.853 121 H HN 0.233 nan 8.280 nan 0.000 0.536 122 R N 1.307 122.085 120.500 0.464 0.000 2.621 122 R HA 0.173 4.513 4.340 -0.000 0.000 0.284 122 R C -0.586 175.814 176.300 0.168 0.000 0.998 122 R CA -0.667 55.615 56.100 0.304 0.000 0.895 122 R CB 2.819 33.218 30.300 0.165 0.000 1.195 122 R HN 0.918 nan 8.270 nan 0.000 0.450 123 E N 2.365 122.534 120.200 -0.050 0.000 2.318 123 E HA 0.447 4.796 4.350 -0.000 0.000 0.265 123 E C -0.754 175.754 176.600 -0.154 0.000 1.069 123 E CA -0.737 55.458 56.400 -0.341 0.000 0.893 123 E CB 0.917 29.895 29.700 -1.203 0.000 1.076 123 E HN 0.162 nan 8.360 nan 0.000 0.414 124 L N 1.883 123.037 121.223 -0.116 0.000 2.325 124 L HA 0.234 4.573 4.340 -0.000 0.000 0.278 124 L C 0.619 177.440 176.870 -0.082 0.000 1.023 124 L CA -0.394 54.407 54.840 -0.065 0.000 0.811 124 L CB 1.938 43.976 42.059 -0.034 0.000 1.249 124 L HN 0.728 nan 8.230 nan 0.000 0.431 125 V N -2.262 117.621 119.914 -0.053 0.000 3.502 125 V HA 0.376 4.496 4.120 -0.000 0.000 0.288 125 V C 0.979 177.059 176.094 -0.023 0.000 1.461 125 V CA 0.230 62.505 62.300 -0.042 0.000 1.029 125 V CB 0.594 32.398 31.823 -0.032 0.000 0.843 125 V HN 0.801 nan 8.190 nan 0.000 0.438 126 E N 0.052 120.241 120.200 -0.018 0.000 2.453 126 E HA 0.276 4.625 4.350 -0.000 0.000 0.211 126 E C 0.197 176.789 176.600 -0.014 0.000 0.897 126 E CA 0.232 56.625 56.400 -0.012 0.000 1.063 126 E CB 0.422 30.117 29.700 -0.007 0.000 1.080 126 E HN 0.504 nan 8.360 nan 0.000 0.512 127 N N 1.400 120.089 118.700 -0.017 0.000 2.738 127 N HA -0.147 4.593 4.740 -0.000 0.000 0.249 127 N C -1.244 174.254 175.510 -0.020 0.000 1.047 127 N CA 1.549 54.587 53.050 -0.021 0.000 0.707 127 N CB -1.647 36.828 38.487 -0.021 0.000 0.937 127 N HN 0.349 nan 8.380 nan 0.000 0.545 128 T N -4.020 110.525 114.554 -0.014 0.000 2.912 128 T HA 0.647 4.997 4.350 -0.000 0.000 0.288 128 T C -1.788 172.908 174.700 -0.007 0.000 1.030 128 T CA -1.744 60.350 62.100 -0.011 0.000 1.020 128 T CB 3.206 72.071 68.868 -0.005 0.000 1.056 128 T HN -0.247 nan 8.240 nan 0.000 0.480 129 P HA 0.082 nan 4.420 nan 0.000 0.225 129 P C 1.449 178.757 177.300 0.015 0.000 1.156 129 P CA 0.696 63.797 63.100 0.001 0.000 0.787 129 P CB -0.228 31.468 31.700 -0.006 0.000 0.802 130 A N 0.482 123.308 122.820 0.011 0.000 1.897 130 A HA -0.173 4.146 4.320 -0.000 0.000 0.215 130 A C 2.399 179.995 177.584 0.021 0.000 1.181 130 A CA 1.372 53.419 52.037 0.017 0.000 0.620 130 A CB -1.210 17.797 19.000 0.011 0.000 0.821 130 A HN 0.155 nan 8.150 nan 0.000 0.443 131 E N -0.583 119.625 120.200 0.014 0.000 2.017 131 E HA -0.195 4.155 4.350 -0.000 0.000 0.193 131 E C 1.938 178.551 176.600 0.021 0.000 0.997 131 E CA 1.343 57.751 56.400 0.014 0.000 0.804 131 E CB -0.220 29.483 29.700 0.005 0.000 0.757 131 E HN 0.367 nan 8.360 nan 0.000 0.448 132 L N 1.167 122.402 121.223 0.020 0.000 2.042 132 L HA -0.156 4.183 4.340 -0.000 0.000 0.210 132 L C 2.272 179.178 176.870 0.060 0.000 1.076 132 L CA 2.194 57.052 54.840 0.031 0.000 0.749 132 L CB -1.071 41.006 42.059 0.029 0.000 0.893 132 L HN 0.214 nan 8.230 nan 0.000 0.432 133 A N -0.679 122.187 122.820 0.077 0.000 1.892 133 A HA -0.320 4.000 4.320 -0.000 0.000 0.218 133 A C 2.468 180.108 177.584 0.093 0.000 1.188 133 A CA 2.199 54.309 52.037 0.122 0.000 0.631 133 A CB -0.699 18.354 19.000 0.089 0.000 0.822 133 A HN 0.492 nan 8.150 nan 0.000 0.447 134 K N -0.497 119.937 120.400 0.057 0.000 2.044 134 K HA -0.159 4.161 4.320 -0.000 0.000 0.210 134 K C 1.872 178.489 176.600 0.029 0.000 1.049 134 K CA 1.903 58.216 56.287 0.042 0.000 0.927 134 K CB -0.335 32.185 32.500 0.033 0.000 0.713 134 K HN 0.282 nan 8.250 nan 0.000 0.443 135 V N 0.356 120.281 119.914 0.019 0.000 2.358 135 V HA -0.168 3.952 4.120 -0.000 0.000 0.246 135 V C 2.360 178.415 176.094 -0.064 0.000 1.047 135 V CA 2.116 64.415 62.300 -0.001 0.000 1.035 135 V CB -0.810 31.017 31.823 0.006 0.000 0.658 135 V HN 0.597 nan 8.190 nan 0.000 0.452 136 G N -0.623 108.109 108.800 -0.113 0.000 2.498 136 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.219 136 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.219 136 G C 1.458 176.197 174.900 -0.268 0.000 1.119 136 G CA 0.926 45.768 45.100 -0.430 0.000 0.766 136 G HN 0.547 nan 8.290 nan 0.000 0.552 137 E N 0.396 120.573 120.200 -0.038 0.000 2.107 137 E HA -0.045 4.305 4.350 -0.000 0.000 0.191 137 E C 2.559 179.161 176.600 0.004 0.000 0.982 137 E CA 1.107 57.524 56.400 0.028 0.000 0.809 137 E CB -0.105 29.625 29.700 0.049 0.000 0.756 137 E HN 0.575 nan 8.360 nan 0.000 0.459 138 Q N -0.763 119.030 119.800 -0.011 0.000 2.123 138 Q HA 0.038 4.378 4.340 -0.000 0.000 0.196 138 Q C 1.523 177.523 176.000 -0.001 0.000 0.958 138 Q CA 1.172 56.979 55.803 0.006 0.000 0.841 138 Q CB 0.192 28.944 28.738 0.022 0.000 0.915 138 Q HN 0.293 nan 8.270 nan 0.000 0.455 139 L N -1.109 120.094 121.223 -0.034 0.000 2.728 139 L HA 0.436 4.776 4.340 -0.000 0.000 0.238 139 L C 0.805 177.643 176.870 -0.052 0.000 1.143 139 L CA -0.103 54.727 54.840 -0.016 0.000 0.937 139 L CB -0.094 41.971 42.059 0.011 0.000 1.225 139 L HN 0.097 nan 8.230 nan 0.000 0.507 140 G N -0.201 108.527 108.800 -0.119 0.000 2.953 140 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.421 140 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.421 140 G C -0.773 173.962 174.900 -0.276 0.000 1.531 140 G CA -0.346 44.678 45.100 -0.127 0.000 0.971 140 G HN 0.175 nan 8.290 nan 0.000 0.558 141 Y N 0.733 121.049 120.300 0.025 0.000 2.453 141 Y HA 0.647 5.197 4.550 -0.000 0.000 0.326 141 Y C -0.683 175.171 175.900 -0.077 0.000 1.186 141 Y CA -1.149 56.935 58.100 -0.027 0.000 1.200 141 Y CB 1.237 39.672 38.460 -0.041 0.000 1.247 141 Y HN 0.670 nan 8.280 nan 0.000 0.482 142 P HA 0.448 nan 4.420 nan 0.000 0.279 142 P C -1.559 175.681 177.300 -0.099 0.000 1.276 142 P CA -0.412 62.609 63.100 -0.132 0.000 0.801 142 P CB 1.433 32.754 31.700 -0.632 0.000 1.127 143 L N -2.582 118.674 121.223 0.056 0.000 2.409 143 L HA 0.732 5.072 4.340 -0.000 0.000 0.255 143 L C -0.393 176.691 176.870 0.357 0.000 1.027 143 L CA -1.363 53.613 54.840 0.227 0.000 0.834 143 L CB 1.266 43.340 42.059 0.025 0.000 1.426 143 L HN 0.138 nan 8.230 nan 0.000 0.411 144 M N 2.427 122.242 119.600 0.359 0.000 2.069 144 M HA 0.497 4.977 4.480 -0.000 0.000 0.349 144 M C -1.135 175.212 176.300 0.077 0.000 1.194 144 M CA -0.535 54.914 55.300 0.248 0.000 1.081 144 M CB 0.748 33.424 32.600 0.126 0.000 1.500 144 M HN 0.683 nan 8.290 nan 0.000 0.438 145 L N 6.847 128.138 121.223 0.113 0.000 2.278 145 L HA 0.435 4.775 4.340 -0.000 0.000 0.287 145 L C -0.866 175.984 176.870 -0.033 0.000 1.072 145 L CA 0.527 55.380 54.840 0.022 0.000 0.819 145 L CB -0.073 42.031 42.059 0.075 0.000 1.176 145 L HN 0.593 nan 8.230 nan 0.000 0.435 146 K N 3.464 123.723 120.400 -0.235 0.000 2.316 146 K HA 0.407 4.727 4.320 -0.000 0.000 0.251 146 K C -0.712 175.818 176.600 -0.117 0.000 0.934 146 K CA -0.741 55.395 56.287 -0.252 0.000 0.802 146 K CB 1.979 34.125 32.500 -0.590 0.000 1.171 146 K HN 0.539 nan 8.250 nan 0.000 0.426 147 S N 1.347 117.080 115.700 0.054 0.000 2.565 147 S HA 0.110 4.579 4.470 -0.000 0.000 0.274 147 S C 0.783 175.555 174.600 0.286 0.000 1.309 147 S CA -0.409 57.873 58.200 0.136 0.000 1.043 147 S CB 0.617 63.876 63.200 0.098 0.000 0.939 147 S HN 0.551 nan 8.310 nan 0.000 0.504 148 K N 1.636 122.218 120.400 0.304 0.000 2.217 148 K HA 0.020 4.340 4.320 -0.000 0.000 0.202 148 K C 0.796 177.523 176.600 0.212 0.000 1.051 148 K CA 0.962 57.424 56.287 0.290 0.000 0.952 148 K CB -0.124 32.482 32.500 0.176 0.000 0.736 148 K HN 0.813 nan 8.250 nan 0.000 0.453 149 T N -3.031 111.619 114.554 0.160 0.000 2.906 149 T HA 0.396 4.746 4.350 -0.000 0.000 0.295 149 T C 0.250 174.945 174.700 -0.007 0.000 1.075 149 T CA -0.888 61.280 62.100 0.114 0.000 1.005 149 T CB 1.807 70.732 68.868 0.094 0.000 1.136 149 T HN -0.021 nan 8.240 nan 0.000 0.498 150 M N -1.767 117.659 119.600 -0.290 0.000 2.899 150 M HA -0.151 4.329 4.480 -0.000 0.000 0.195 150 M C 0.426 176.589 176.300 -0.228 0.000 0.603 150 M CA 0.768 55.734 55.300 -0.556 0.000 0.712 150 M CB -2.910 29.596 32.600 -0.157 0.000 2.569 150 M HN 1.181 nan 8.290 nan 0.000 0.406 151 A N 1.159 123.957 122.820 -0.037 0.000 2.450 151 A HA 0.541 4.861 4.320 -0.000 0.000 0.255 151 A C -0.237 177.581 177.584 0.389 0.000 1.096 151 A CA 0.162 52.315 52.037 0.193 0.000 0.778 151 A CB 0.034 19.165 19.000 0.218 0.000 1.031 151 A HN 0.788 nan 8.150 nan 0.000 0.494 152 Y N 0.234 120.608 120.300 0.123 0.000 2.390 152 Y HA 0.414 4.963 4.550 -0.000 0.000 0.324 152 Y C -0.298 175.651 175.900 0.083 0.000 1.151 152 Y CA -1.003 57.172 58.100 0.126 0.000 1.053 152 Y CB 0.592 39.137 38.460 0.141 0.000 1.277 152 Y HN 0.910 nan 8.280 nan 0.000 0.432 153 D N 2.078 122.454 120.400 -0.040 0.000 2.779 153 D HA -0.119 4.521 4.640 -0.000 0.000 0.223 153 D C 0.989 177.191 176.300 -0.163 0.000 1.227 153 D CA 1.771 55.718 54.000 -0.089 0.000 0.653 153 D CB -1.597 39.189 40.800 -0.023 0.000 0.973 153 D HN 2.008 nan 8.370 nan 0.000 0.402 154 G N -0.229 108.507 108.800 -0.106 0.000 2.341 154 G HA2 -0.433 3.527 3.960 -0.000 0.000 0.292 154 G HA3 -0.433 3.527 3.960 -0.000 0.000 0.292 154 G C 0.943 175.765 174.900 -0.129 0.000 1.021 154 G CA 0.491 45.544 45.100 -0.078 0.000 0.905 154 G HN 0.632 nan 8.290 nan 0.000 0.508 155 R N -0.328 120.018 120.500 -0.257 0.000 2.189 155 R HA 0.072 4.412 4.340 -0.000 0.000 0.203 155 R C 2.346 178.602 176.300 -0.073 0.000 1.012 155 R CA 1.106 57.063 56.100 -0.237 0.000 1.015 155 R CB -0.060 29.904 30.300 -0.561 0.000 0.938 155 R HN 0.428 nan 8.270 nan 0.000 0.472 156 G N 0.432 109.204 108.800 -0.047 0.000 3.371 156 G HA2 0.033 3.993 3.960 -0.000 0.000 0.248 156 G HA3 0.033 3.993 3.960 -0.000 0.000 0.248 156 G C -0.382 174.551 174.900 0.054 0.000 1.161 156 G CA -0.299 44.818 45.100 0.030 0.000 0.796 156 G HN 0.133 nan 8.290 nan 0.000 0.539 157 N N 0.117 118.851 118.700 0.058 0.000 2.370 157 N HA 0.682 5.422 4.740 -0.000 0.000 0.303 157 N C -1.750 173.869 175.510 0.181 0.000 1.103 157 N CA -0.611 52.493 53.050 0.089 0.000 0.848 157 N CB 2.117 40.635 38.487 0.051 0.000 1.235 157 N HN 0.065 nan 8.380 nan 0.000 0.496 158 F N 0.069 120.034 119.950 0.025 0.000 2.605 158 F HA 0.336 4.863 4.527 -0.000 0.000 0.320 158 F C -0.329 175.520 175.800 0.083 0.000 1.159 158 F CA -0.896 57.131 58.000 0.045 0.000 0.999 158 F CB 1.646 40.661 39.000 0.025 0.000 1.258 158 F HN 0.184 nan 8.300 nan 0.000 0.464 159 R N 5.241 125.763 120.500 0.038 0.000 2.248 159 R HA 0.463 4.803 4.340 -0.000 0.000 0.328 159 R C -1.536 174.893 176.300 0.215 0.000 1.067 159 R CA -0.152 56.023 56.100 0.125 0.000 0.924 159 R CB 0.815 31.102 30.300 -0.023 0.000 1.013 159 R HN 0.499 nan 8.270 nan 0.000 0.454 160 V N 6.524 126.594 119.914 0.260 0.000 2.318 160 V HA 0.090 4.210 4.120 -0.000 0.000 0.271 160 V C 1.063 177.289 176.094 0.220 0.000 1.030 160 V CA -0.603 61.876 62.300 0.298 0.000 0.844 160 V CB 1.168 33.187 31.823 0.326 0.000 1.015 160 V HN 0.802 nan 8.190 nan 0.000 0.460 161 N N 2.749 121.507 118.700 0.097 0.000 2.216 161 N HA -0.042 4.698 4.740 -0.000 0.000 0.183 161 N C 0.759 176.202 175.510 -0.111 0.000 1.017 161 N CA 1.234 54.271 53.050 -0.022 0.000 0.861 161 N CB 0.375 38.819 38.487 -0.072 0.000 0.986 161 N HN 0.792 nan 8.380 nan 0.000 0.428 162 S N -1.731 113.811 115.700 -0.264 0.000 2.661 162 S HA 0.200 4.670 4.470 -0.000 0.000 0.268 162 S C 0.346 174.555 174.600 -0.651 0.000 1.162 162 S CA -0.767 56.951 58.200 -0.803 0.000 0.817 162 S CB 1.995 64.942 63.200 -0.422 0.000 1.141 162 S HN -0.075 nan 8.310 nan 0.000 0.477 163 Q N 0.107 119.495 119.800 -0.687 0.000 2.234 163 Q HA -0.117 4.223 4.340 -0.000 0.000 0.206 163 Q C 0.724 176.656 176.000 -0.113 0.000 0.980 163 Q CA 1.919 57.589 55.803 -0.222 0.000 0.869 163 Q CB -0.253 28.404 28.738 -0.135 0.000 0.912 163 Q HN 0.648 nan 8.270 nan 0.000 0.436 164 D N -0.040 120.278 120.400 -0.137 0.000 2.264 164 D HA -0.106 4.534 4.640 -0.000 0.000 0.208 164 D C 0.542 176.820 176.300 -0.036 0.000 0.966 164 D CA 0.890 54.846 54.000 -0.073 0.000 0.864 164 D CB 0.034 40.789 40.800 -0.074 0.000 0.933 164 D HN 0.223 nan 8.370 nan 0.000 0.499 165 D N -0.526 119.862 120.400 -0.021 0.000 2.339 165 D HA 0.113 4.753 4.640 -0.000 0.000 0.217 165 D C 2.074 178.379 176.300 0.009 0.000 1.050 165 D CA -0.152 53.874 54.000 0.043 0.000 0.856 165 D CB 0.333 41.212 40.800 0.131 0.000 0.922 165 D HN 0.226 nan 8.370 nan 0.000 0.518 166 I N 1.485 122.052 120.570 -0.005 0.000 2.076 166 I HA -0.205 3.965 4.170 -0.000 0.000 0.237 166 I C -0.572 175.490 176.117 -0.091 0.000 1.059 166 I CA 1.319 62.604 61.300 -0.024 0.000 1.317 166 I CB -1.555 36.453 38.000 0.013 0.000 1.037 166 I HN -0.000 nan 8.210 nan 0.000 0.398 167 P HA -0.265 nan 4.420 nan 0.000 0.218 167 P C 1.492 178.715 177.300 -0.128 0.000 1.165 167 P CA 1.794 64.849 63.100 -0.076 0.000 0.922 167 P CB -0.124 31.548 31.700 -0.046 0.000 0.794 168 E N -0.818 119.304 120.200 -0.130 0.000 2.070 168 E HA -0.260 4.090 4.350 -0.000 0.000 0.197 168 E C 1.972 178.279 176.600 -0.489 0.000 1.004 168 E CA 1.409 57.698 56.400 -0.185 0.000 0.805 168 E CB -0.557 29.117 29.700 -0.043 0.000 0.744 168 E HN 0.085 nan 8.360 nan 0.000 0.451 169 A N 1.052 123.401 122.820 -0.785 0.000 1.849 169 A HA -0.230 4.090 4.320 -0.000 0.000 0.217 169 A C 2.238 179.475 177.584 -0.578 0.000 1.202 169 A CA 1.845 53.132 52.037 -1.251 0.000 0.629 169 A CB -1.006 17.551 19.000 -0.738 0.000 0.834 169 A HN 0.287 nan 8.150 nan 0.000 0.447 170 L N -0.728 120.312 121.223 -0.304 0.000 2.013 170 L HA -0.237 4.103 4.340 -0.000 0.000 0.212 170 L C 2.625 179.408 176.870 -0.146 0.000 1.073 170 L CA 1.921 56.659 54.840 -0.169 0.000 0.753 170 L CB -0.649 41.346 42.059 -0.105 0.000 0.890 170 L HN 0.567 nan 8.230 nan 0.000 0.432 171 E N 0.649 120.758 120.200 -0.152 0.000 2.209 171 E HA -0.209 4.141 4.350 -0.000 0.000 0.196 171 E C 1.983 178.531 176.600 -0.087 0.000 0.993 171 E CA 1.467 57.809 56.400 -0.097 0.000 0.819 171 E CB -0.060 29.593 29.700 -0.077 0.000 0.745 171 E HN 0.413 nan 8.360 nan 0.000 0.477 172 A N -0.084 122.646 122.820 -0.150 0.000 2.021 172 A HA 0.149 4.469 4.320 -0.000 0.000 0.216 172 A C 1.589 179.162 177.584 -0.018 0.000 1.163 172 A CA 0.539 52.542 52.037 -0.057 0.000 0.676 172 A CB 0.030 19.031 19.000 0.001 0.000 0.818 172 A HN 0.280 nan 8.150 nan 0.000 0.453 173 L N 1.046 122.236 121.223 -0.056 0.000 3.034 173 L HA 0.147 4.487 4.340 -0.000 0.000 0.245 173 L C 0.184 177.043 176.870 -0.019 0.000 1.295 173 L CA -0.465 54.369 54.840 -0.010 0.000 1.068 173 L CB -0.191 41.864 42.059 -0.006 0.000 1.426 173 L HN 0.408 nan 8.230 nan 0.000 0.531 174 K N -0.525 119.861 120.400 -0.023 0.000 2.436 174 K HA -0.008 4.312 4.320 -0.000 0.000 0.275 174 K C -0.146 176.450 176.600 -0.006 0.000 0.999 174 K CA -0.191 56.084 56.287 -0.020 0.000 0.980 174 K CB 0.450 32.936 32.500 -0.023 0.000 0.919 174 K HN 0.136 nan 8.250 nan 0.000 0.484 175 D N 1.426 121.822 120.400 -0.007 0.000 2.708 175 D HA -0.196 4.444 4.640 -0.000 0.000 0.236 175 D C -0.690 175.614 176.300 0.006 0.000 1.146 175 D CA 1.078 55.077 54.000 -0.002 0.000 0.662 175 D CB -0.685 40.114 40.800 -0.001 0.000 1.059 175 D HN 0.668 nan 8.370 nan 0.000 0.428 176 R N -0.156 120.349 120.500 0.008 0.000 2.867 176 R HA 0.607 4.946 4.340 -0.000 0.000 0.268 176 R C -2.653 173.659 176.300 0.020 0.000 1.014 176 R CA -1.592 54.520 56.100 0.020 0.000 0.946 176 R CB 2.039 32.356 30.300 0.029 0.000 1.208 176 R HN -0.125 nan 8.270 nan 0.000 0.477 177 P HA 0.346 nan 4.420 nan 0.000 0.297 177 P C -1.103 176.234 177.300 0.062 0.000 1.331 177 P CA -0.314 62.803 63.100 0.029 0.000 0.803 177 P CB 1.058 32.778 31.700 0.034 0.000 0.929 178 L N 4.176 125.425 121.223 0.043 0.000 2.283 178 L HA 0.678 5.018 4.340 -0.000 0.000 0.259 178 L C -0.414 176.517 176.870 0.103 0.000 1.027 178 L CA -1.248 53.642 54.840 0.083 0.000 0.828 178 L CB 1.602 43.666 42.059 0.008 0.000 1.380 178 L HN 0.401 nan 8.230 nan 0.000 0.425 179 Y N -0.663 119.598 120.300 -0.065 0.000 2.571 179 Y HA 0.877 5.427 4.550 -0.000 0.000 0.341 179 Y C -1.119 174.793 175.900 0.020 0.000 1.076 179 Y CA -1.527 56.516 58.100 -0.096 0.000 1.029 179 Y CB 1.458 39.823 38.460 -0.158 0.000 1.308 179 Y HN 0.577 nan 8.280 nan 0.000 0.461 180 A N 2.208 125.033 122.820 0.007 0.000 2.318 180 A HA 0.610 4.930 4.320 -0.000 0.000 0.324 180 A C -0.899 176.745 177.584 0.100 0.000 1.170 180 A CA -0.740 51.275 52.037 -0.036 0.000 0.810 180 A CB 0.941 19.948 19.000 0.011 0.000 1.198 180 A HN 0.810 nan 8.150 nan 0.000 0.484 181 E N 1.889 122.113 120.200 0.040 0.000 2.191 181 E HA 0.238 4.588 4.350 -0.000 0.000 0.278 181 E C -0.113 176.560 176.600 0.121 0.000 0.972 181 E CA -0.748 55.742 56.400 0.151 0.000 0.804 181 E CB 1.220 30.991 29.700 0.118 0.000 1.110 181 E HN 0.700 nan 8.360 nan 0.000 0.394 182 K N 4.020 124.494 120.400 0.123 0.000 2.336 182 K HA -0.029 4.291 4.320 -0.000 0.000 0.262 182 K C -0.412 176.242 176.600 0.091 0.000 0.992 182 K CA -0.257 56.093 56.287 0.104 0.000 0.927 182 K CB 0.668 33.220 32.500 0.085 0.000 0.956 182 K HN 0.538 nan 8.250 nan 0.000 0.495 183 W N 1.253 122.487 121.300 -0.109 0.000 2.202 183 W HA 0.325 4.985 4.660 -0.000 0.000 0.332 183 W C -1.017 175.332 176.519 -0.283 0.000 1.263 183 W CA -0.451 56.746 57.345 -0.247 0.000 1.223 183 W CB 1.113 30.337 29.460 -0.393 0.000 1.128 183 W HN 0.669 nan 8.180 nan 0.000 0.573 184 A N 6.136 128.343 122.820 -1.023 0.000 2.316 184 A HA 0.307 4.627 4.320 -0.000 0.000 0.324 184 A C -1.567 175.605 177.584 -0.686 0.000 1.375 184 A CA -0.514 51.066 52.037 -0.761 0.000 0.882 184 A CB -0.164 18.091 19.000 -1.241 0.000 1.152 184 A HN 0.554 nan 8.150 nan 0.000 0.512 185 Y N 3.430 123.619 120.300 -0.184 0.000 2.623 185 Y HA 0.264 4.814 4.550 -0.000 0.000 0.341 185 Y C 0.338 176.121 175.900 -0.194 0.000 1.292 185 Y CA -0.318 57.706 58.100 -0.127 0.000 1.840 185 Y CB -0.891 37.588 38.460 0.032 0.000 1.865 185 Y HN 0.647 nan 8.280 nan 0.000 0.440 186 F N -0.111 119.781 119.950 -0.097 0.000 2.410 186 F HA 0.328 4.855 4.527 -0.000 0.000 0.334 186 F C 1.167 176.997 175.800 0.051 0.000 1.134 186 F CA -1.280 56.700 58.000 -0.033 0.000 1.227 186 F CB 0.945 39.925 39.000 -0.034 0.000 1.194 186 F HN 0.202 nan 8.300 nan 0.000 0.571 187 K N 1.938 122.507 120.400 0.281 0.000 2.323 187 K HA 0.288 4.608 4.320 -0.000 0.000 0.197 187 K C -0.076 176.676 176.600 0.253 0.000 1.043 187 K CA 0.387 56.788 56.287 0.191 0.000 0.997 187 K CB 0.418 32.988 32.500 0.116 0.000 0.807 187 K HN 0.884 nan 8.250 nan 0.000 0.497 188 M N 0.746 120.547 119.600 0.336 0.000 2.603 188 M HA 0.270 4.750 4.480 -0.000 0.000 0.275 188 M C -2.023 174.369 176.300 0.154 0.000 1.226 188 M CA -0.557 54.881 55.300 0.230 0.000 0.870 188 M CB 2.788 35.455 32.600 0.111 0.000 1.716 188 M HN -0.021 nan 8.290 nan 0.000 0.482 189 E N 2.369 122.577 120.200 0.013 0.000 2.183 189 E HA 0.722 5.072 4.350 -0.000 0.000 0.271 189 E C -1.566 174.993 176.600 -0.069 0.000 0.919 189 E CA -0.586 55.723 56.400 -0.151 0.000 0.781 189 E CB 2.116 31.655 29.700 -0.269 0.000 1.140 189 E HN 0.492 nan 8.360 nan 0.000 0.402 190 L N 0.916 122.082 121.223 -0.095 0.000 2.257 190 L HA 0.946 5.286 4.340 -0.000 0.000 0.257 190 L C -0.723 176.089 176.870 -0.096 0.000 1.033 190 L CA -1.161 53.640 54.840 -0.065 0.000 0.835 190 L CB 1.949 43.981 42.059 -0.044 0.000 1.398 190 L HN 0.602 nan 8.230 nan 0.000 0.429 191 A N 0.492 123.271 122.820 -0.068 0.000 2.577 191 A HA 0.751 5.071 4.320 -0.000 0.000 0.297 191 A C -1.736 175.824 177.584 -0.040 0.000 1.060 191 A CA -0.408 51.580 52.037 -0.082 0.000 0.697 191 A CB 1.836 20.801 19.000 -0.058 0.000 1.281 191 A HN 0.301 nan 8.150 nan 0.000 0.402 192 V N 3.000 122.883 119.914 -0.052 0.000 2.789 192 V HA 0.525 4.645 4.120 -0.000 0.000 0.311 192 V C -0.813 175.290 176.094 0.014 0.000 1.073 192 V CA -0.657 61.652 62.300 0.015 0.000 0.921 192 V CB 1.915 33.746 31.823 0.014 0.000 1.009 192 V HN 0.757 nan 8.190 nan 0.000 0.426 193 I N 4.220 124.849 120.570 0.098 0.000 2.359 193 I HA 0.534 4.704 4.170 -0.000 0.000 0.294 193 I C -0.142 176.089 176.117 0.191 0.000 0.987 193 I CA -0.411 60.944 61.300 0.091 0.000 1.225 193 I CB 1.687 39.699 38.000 0.020 0.000 1.366 193 I HN 0.256 nan 8.210 nan 0.000 0.466 194 V N 6.602 126.608 119.914 0.154 0.000 2.680 194 V HA 0.513 4.633 4.120 -0.000 0.000 0.309 194 V C -0.165 176.047 176.094 0.195 0.000 1.052 194 V CA -0.813 61.571 62.300 0.139 0.000 0.908 194 V CB 2.507 34.371 31.823 0.069 0.000 1.001 194 V HN 0.404 nan 8.190 nan 0.000 0.431 195 V N 3.337 123.335 119.914 0.139 0.000 2.357 195 V HA 0.436 4.556 4.120 -0.000 0.000 0.284 195 V C -0.037 176.119 176.094 0.103 0.000 1.018 195 V CA -0.836 61.546 62.300 0.138 0.000 0.841 195 V CB 1.317 33.188 31.823 0.079 0.000 0.991 195 V HN 0.823 nan 8.190 nan 0.000 0.437 196 K N 3.570 124.067 120.400 0.161 0.000 2.264 196 K HA 0.510 4.830 4.320 -0.000 0.000 0.277 196 K C 0.294 176.937 176.600 0.073 0.000 1.067 196 K CA -0.151 56.205 56.287 0.114 0.000 0.900 196 K CB 1.033 33.648 32.500 0.191 0.000 1.124 196 K HN 0.952 nan 8.250 nan 0.000 0.469 197 T N -0.257 114.315 114.554 0.029 0.000 2.870 197 T HA 0.236 4.586 4.350 -0.000 0.000 0.277 197 T C 1.235 175.937 174.700 0.004 0.000 1.000 197 T CA -0.643 61.461 62.100 0.007 0.000 0.982 197 T CB 1.351 70.216 68.868 -0.006 0.000 1.249 197 T HN 0.547 nan 8.240 nan 0.000 0.589 198 K N -0.181 120.218 120.400 -0.003 0.000 2.063 198 K HA -0.133 4.186 4.320 -0.000 0.000 0.208 198 K C 1.026 177.623 176.600 -0.005 0.000 1.048 198 K CA 2.328 58.614 56.287 -0.003 0.000 0.928 198 K CB -0.058 32.440 32.500 -0.004 0.000 0.713 198 K HN 0.654 nan 8.250 nan 0.000 0.442 199 D N -1.418 118.977 120.400 -0.009 0.000 2.473 199 D HA 0.072 4.712 4.640 -0.000 0.000 0.230 199 D C 0.140 176.432 176.300 -0.013 0.000 1.097 199 D CA 0.185 54.179 54.000 -0.011 0.000 0.861 199 D CB 0.771 41.564 40.800 -0.012 0.000 1.114 199 D HN 0.175 nan 8.370 nan 0.000 0.500 200 E N 0.027 120.218 120.200 -0.014 0.000 2.370 200 E HA 0.569 4.919 4.350 -0.000 0.000 0.259 200 E C -1.271 175.320 176.600 -0.016 0.000 0.947 200 E CA -0.825 55.564 56.400 -0.018 0.000 0.809 200 E CB 3.253 32.940 29.700 -0.023 0.000 1.300 200 E HN -0.299 nan 8.360 nan 0.000 0.419 201 V N 2.331 122.232 119.914 -0.021 0.000 2.638 201 V HA 0.440 4.560 4.120 -0.000 0.000 0.306 201 V C -0.586 175.492 176.094 -0.026 0.000 1.052 201 V CA -0.549 61.739 62.300 -0.020 0.000 0.885 201 V CB 1.161 32.967 31.823 -0.029 0.000 0.999 201 V HN 0.457 nan 8.190 nan 0.000 0.424 202 L N 3.071 124.279 121.223 -0.025 0.000 2.211 202 L HA 0.954 5.293 4.340 -0.000 0.000 0.259 202 L C -0.184 176.664 176.870 -0.037 0.000 1.031 202 L CA -0.730 54.078 54.840 -0.052 0.000 0.877 202 L CB 2.310 44.315 42.059 -0.091 0.000 1.457 202 L HN 0.749 nan 8.230 nan 0.000 0.466 203 S N -1.888 113.768 115.700 -0.073 0.000 2.587 203 S HA 0.634 5.104 4.470 -0.000 0.000 0.269 203 S C -1.523 173.037 174.600 -0.066 0.000 1.154 203 S CA -0.873 57.323 58.200 -0.008 0.000 0.824 203 S CB 1.347 64.562 63.200 0.024 0.000 1.118 203 S HN 0.386 nan 8.310 nan 0.000 0.462 204 Y N 0.631 120.956 120.300 0.041 0.000 2.519 204 Y HA 0.638 5.188 4.550 -0.000 0.000 0.324 204 Y C -2.343 173.608 175.900 0.084 0.000 1.214 204 Y CA -2.058 56.092 58.100 0.082 0.000 1.260 204 Y CB 0.734 39.273 38.460 0.132 0.000 1.311 204 Y HN 0.440 nan 8.280 nan 0.000 0.505 205 P HA 0.066 nan 4.420 nan 0.000 0.271 205 P C -0.811 176.554 177.300 0.108 0.000 1.233 205 P CA -0.201 62.986 63.100 0.145 0.000 0.789 205 P CB 0.343 32.113 31.700 0.116 0.000 0.951 206 T N 0.575 115.158 114.554 0.047 0.000 2.901 206 T HA 0.375 4.725 4.350 -0.000 0.000 0.301 206 T C 0.255 174.942 174.700 -0.021 0.000 1.012 206 T CA -0.194 61.916 62.100 0.017 0.000 1.135 206 T CB -0.018 68.854 68.868 0.007 0.000 0.936 206 T HN 0.325 nan 8.240 nan 0.000 0.539 207 V N 0.717 120.609 119.914 -0.037 0.000 3.074 207 V HA 0.771 4.891 4.120 -0.000 0.000 0.314 207 V C -0.506 175.572 176.094 -0.026 0.000 1.117 207 V CA -1.315 60.940 62.300 -0.076 0.000 1.014 207 V CB 2.082 33.796 31.823 -0.182 0.000 1.057 207 V HN 0.925 nan 8.190 nan 0.000 0.438 208 E N 1.600 121.808 120.200 0.013 0.000 2.191 208 E HA 0.660 5.010 4.350 -0.000 0.000 0.278 208 E C -0.470 176.182 176.600 0.088 0.000 0.972 208 E CA -0.308 56.121 56.400 0.049 0.000 0.804 208 E CB 1.931 31.659 29.700 0.046 0.000 1.110 208 E HN 1.089 nan 8.360 nan 0.000 0.394 209 T N -0.065 114.519 114.554 0.049 0.000 2.932 209 T HA 0.609 4.959 4.350 -0.000 0.000 0.289 209 T C -0.634 174.113 174.700 0.080 0.000 1.039 209 T CA -0.766 61.365 62.100 0.052 0.000 1.024 209 T CB 1.582 70.448 68.868 -0.003 0.000 1.090 209 T HN 0.261 nan 8.240 nan 0.000 0.496 210 V N 2.232 122.204 119.914 0.097 0.000 2.612 210 V HA 0.467 4.586 4.120 -0.000 0.000 0.301 210 V C -1.019 175.129 176.094 0.091 0.000 1.059 210 V CA -0.806 61.568 62.300 0.124 0.000 0.886 210 V CB 1.732 33.666 31.823 0.186 0.000 1.007 210 V HN 0.905 nan 8.190 nan 0.000 0.426 211 Q N 2.425 122.283 119.800 0.097 0.000 2.215 211 Q HA 0.715 5.055 4.340 -0.000 0.000 0.256 211 Q C -0.518 175.541 176.000 0.098 0.000 0.972 211 Q CA -0.403 55.448 55.803 0.079 0.000 0.889 211 Q CB 2.002 30.784 28.738 0.073 0.000 1.281 211 Q HN 0.824 nan 8.270 nan 0.000 0.456 212 E N 0.889 121.133 120.200 0.074 0.000 2.278 212 E HA 0.267 4.617 4.350 -0.000 0.000 0.272 212 E C -1.153 175.478 176.600 0.052 0.000 0.890 212 E CA -0.336 56.106 56.400 0.070 0.000 0.770 212 E CB 0.714 30.451 29.700 0.060 0.000 1.212 212 E HN 0.523 nan 8.360 nan 0.000 0.415 213 D N 3.370 123.799 120.400 0.049 0.000 2.837 213 D HA -0.195 4.445 4.640 -0.000 0.000 0.230 213 D C -0.110 176.203 176.300 0.022 0.000 1.152 213 D CA 1.478 55.494 54.000 0.027 0.000 0.736 213 D CB -1.542 39.268 40.800 0.017 0.000 1.084 213 D HN 0.559 nan 8.370 nan 0.000 0.429 214 S N -2.583 113.144 115.700 0.044 0.000 2.929 214 S HA -0.261 4.209 4.470 -0.000 0.000 0.271 214 S C 0.662 175.273 174.600 0.018 0.000 1.295 214 S CA 1.216 59.438 58.200 0.037 0.000 1.277 214 S CB -1.175 62.034 63.200 0.015 0.000 1.557 214 S HN 0.642 nan 8.310 nan 0.000 0.666 215 I N 1.105 121.687 120.570 0.021 0.000 2.392 215 I HA 0.324 4.494 4.170 -0.000 0.000 0.295 215 I C 1.226 177.357 176.117 0.023 0.000 0.985 215 I CA -0.884 60.426 61.300 0.017 0.000 1.221 215 I CB 1.301 39.315 38.000 0.024 0.000 1.366 215 I HN 0.329 nan 8.210 nan 0.000 0.467 216 C N 6.435 125.738 119.300 0.006 0.000 2.538 216 C HA -0.022 4.437 4.460 -0.000 0.000 0.408 216 C C 1.617 176.613 174.990 0.011 0.000 1.421 216 C CA 0.388 59.401 59.018 -0.007 0.000 1.642 216 C CB -0.570 27.136 27.740 -0.057 0.000 2.553 216 C HN 1.048 nan 8.230 nan 0.000 0.604 217 K N 3.308 123.721 120.400 0.021 0.000 2.380 217 K HA 0.353 4.673 4.320 -0.000 0.000 0.200 217 K C -0.423 176.180 176.600 0.004 0.000 1.201 217 K CA 0.232 56.535 56.287 0.027 0.000 0.916 217 K CB 0.164 32.693 32.500 0.048 0.000 1.187 217 K HN 0.707 nan 8.250 nan 0.000 0.498 218 L N 1.260 122.483 121.223 -0.001 0.000 2.434 218 L HA 0.449 4.789 4.340 -0.000 0.000 0.260 218 L C -1.467 175.355 176.870 -0.081 0.000 0.983 218 L CA -1.017 53.774 54.840 -0.082 0.000 0.820 218 L CB 2.576 44.568 42.059 -0.112 0.000 1.361 218 L HN -0.241 nan 8.230 nan 0.000 0.410 219 V N 1.586 121.384 119.914 -0.193 0.000 2.588 219 V HA 0.477 4.597 4.120 -0.000 0.000 0.304 219 V C -1.412 174.533 176.094 -0.249 0.000 1.042 219 V CA -0.636 61.592 62.300 -0.120 0.000 0.877 219 V CB 1.906 33.671 31.823 -0.097 0.000 0.996 219 V HN 0.441 nan 8.190 nan 0.000 0.425 220 Y N 2.777 123.020 120.300 -0.094 0.000 2.328 220 Y HA 0.776 5.326 4.550 -0.000 0.000 0.337 220 Y C 0.335 176.129 175.900 -0.178 0.000 0.966 220 Y CA -0.521 57.521 58.100 -0.097 0.000 1.136 220 Y CB 2.096 40.525 38.460 -0.052 0.000 1.170 220 Y HN 0.719 nan 8.280 nan 0.000 0.470 221 A N 5.986 128.726 122.820 -0.133 0.000 2.374 221 A HA 0.755 5.075 4.320 -0.000 0.000 0.305 221 A C -2.882 174.611 177.584 -0.151 0.000 1.053 221 A CA -1.978 49.881 52.037 -0.297 0.000 0.726 221 A CB 1.430 19.911 19.000 -0.865 0.000 1.229 221 A HN 0.387 nan 8.150 nan 0.000 0.431 222 P HA 0.285 nan 4.420 nan 0.000 0.274 222 P C 0.244 177.520 177.300 -0.039 0.000 1.260 222 P CA -0.005 63.047 63.100 -0.081 0.000 0.793 222 P CB 0.499 32.187 31.700 -0.021 0.000 1.048 223 A N 1.787 124.588 122.820 -0.031 0.000 2.567 223 A HA 0.008 4.328 4.320 -0.000 0.000 0.240 223 A C 0.546 178.124 177.584 -0.009 0.000 1.053 223 A CA 0.280 52.312 52.037 -0.008 0.000 0.755 223 A CB -0.641 18.352 19.000 -0.011 0.000 0.978 223 A HN 0.390 nan 8.150 nan 0.000 0.507 224 R N 1.819 122.301 120.500 -0.031 0.000 2.459 224 R HA 0.342 4.682 4.340 -0.000 0.000 0.281 224 R C -0.038 176.234 176.300 -0.047 0.000 1.050 224 R CA -0.169 55.899 56.100 -0.053 0.000 1.055 224 R CB 0.321 30.550 30.300 -0.117 0.000 1.045 224 R HN 0.905 nan 8.270 nan 0.000 0.495 225 N N -0.462 118.219 118.700 -0.031 0.000 2.641 225 N HA -0.171 4.569 4.740 -0.000 0.000 0.267 225 N C -1.653 173.851 175.510 -0.011 0.000 1.087 225 N CA -0.048 52.989 53.050 -0.021 0.000 0.731 225 N CB -0.622 37.848 38.487 -0.029 0.000 0.886 225 N HN 0.118 nan 8.380 nan 0.000 0.547 226 V N 0.737 120.648 119.914 -0.005 0.000 2.655 226 V HA 0.334 4.453 4.120 -0.000 0.000 0.301 226 V C 0.577 176.673 176.094 0.003 0.000 1.082 226 V CA -0.660 61.641 62.300 0.001 0.000 0.899 226 V CB 1.911 33.735 31.823 0.002 0.000 1.014 226 V HN 0.527 nan 8.190 nan 0.000 0.429 227 S N 2.707 118.410 115.700 0.005 0.000 2.614 227 S HA 0.027 4.497 4.470 -0.000 0.000 0.251 227 S C 0.690 175.294 174.600 0.005 0.000 1.388 227 S CA 0.416 58.619 58.200 0.005 0.000 0.973 227 S CB 0.529 63.733 63.200 0.006 0.000 0.926 227 S HN 0.770 nan 8.310 nan 0.000 0.580 228 D N 0.309 120.712 120.400 0.005 0.000 2.301 228 D HA 0.116 4.755 4.640 -0.000 0.000 0.206 228 D C 2.229 178.532 176.300 0.005 0.000 0.979 228 D CA 0.937 54.940 54.000 0.005 0.000 0.874 228 D CB -0.311 40.492 40.800 0.004 0.000 0.968 228 D HN 0.656 nan 8.370 nan 0.000 0.510 229 A N 1.614 124.437 122.820 0.005 0.000 1.903 229 A HA -0.222 4.098 4.320 -0.000 0.000 0.219 229 A C 2.235 179.823 177.584 0.006 0.000 1.191 229 A CA 1.202 53.242 52.037 0.005 0.000 0.638 229 A CB -0.829 18.175 19.000 0.006 0.000 0.823 229 A HN 0.168 nan 8.150 nan 0.000 0.451 230 I N -0.177 120.398 120.570 0.008 0.000 2.076 230 I HA -0.327 3.842 4.170 -0.000 0.000 0.237 230 I C 2.318 178.439 176.117 0.007 0.000 1.059 230 I CA 1.628 62.934 61.300 0.010 0.000 1.317 230 I CB -0.644 37.364 38.000 0.013 0.000 1.037 230 I HN 0.319 nan 8.210 nan 0.000 0.398 231 N N 0.516 119.219 118.700 0.006 0.000 2.060 231 N HA -0.238 4.501 4.740 -0.000 0.000 0.195 231 N C 1.865 177.377 175.510 0.004 0.000 1.028 231 N CA 1.388 54.442 53.050 0.006 0.000 0.861 231 N CB -0.477 38.014 38.487 0.007 0.000 1.029 231 N HN 0.341 nan 8.380 nan 0.000 0.428 232 Q N 1.076 120.878 119.800 0.004 0.000 2.061 232 Q HA -0.069 4.271 4.340 -0.000 0.000 0.204 232 Q C 1.996 177.996 176.000 -0.000 0.000 0.984 232 Q CA 1.144 56.948 55.803 0.002 0.000 0.846 232 Q CB -0.475 28.264 28.738 0.001 0.000 0.902 232 Q HN 0.340 nan 8.270 nan 0.000 0.421 233 K N 0.046 120.446 120.400 0.001 0.000 2.063 233 K HA -0.086 4.234 4.320 -0.000 0.000 0.208 233 K C 1.872 178.470 176.600 -0.003 0.000 1.048 233 K CA 1.284 57.571 56.287 0.001 0.000 0.928 233 K CB -0.133 32.371 32.500 0.006 0.000 0.713 233 K HN 0.178 nan 8.250 nan 0.000 0.442 234 A N 1.330 124.148 122.820 -0.003 0.000 1.940 234 A HA -0.186 4.134 4.320 -0.000 0.000 0.219 234 A C 2.027 179.602 177.584 -0.014 0.000 1.176 234 A CA 1.315 53.345 52.037 -0.011 0.000 0.631 234 A CB -0.407 18.586 19.000 -0.011 0.000 0.814 234 A HN 0.376 nan 8.150 nan 0.000 0.446 235 Q N -0.524 119.272 119.800 -0.007 0.000 2.291 235 Q HA -0.177 4.163 4.340 -0.000 0.000 0.206 235 Q C 1.670 177.662 176.000 -0.014 0.000 0.976 235 Q CA 1.685 57.485 55.803 -0.006 0.000 0.875 235 Q CB -0.098 28.640 28.738 0.000 0.000 0.927 235 Q HN 0.841 nan 8.270 nan 0.000 0.450 236 E N 0.169 120.360 120.200 -0.016 0.000 2.099 236 E HA 0.031 4.381 4.350 -0.000 0.000 0.191 236 E C 2.038 178.622 176.600 -0.026 0.000 0.962 236 E CA -0.136 56.252 56.400 -0.020 0.000 0.826 236 E CB 0.043 29.734 29.700 -0.015 0.000 0.788 236 E HN 0.133 nan 8.360 nan 0.000 0.461 237 L N 1.212 122.422 121.223 -0.023 0.000 1.997 237 L HA -0.291 4.048 4.340 -0.000 0.000 0.216 237 L C 2.428 179.273 176.870 -0.041 0.000 1.074 237 L CA 1.716 56.540 54.840 -0.027 0.000 0.763 237 L CB -0.345 41.700 42.059 -0.023 0.000 0.890 237 L HN 0.169 nan 8.230 nan 0.000 0.434 238 A N -0.070 122.725 122.820 -0.042 0.000 1.873 238 A HA -0.316 4.004 4.320 -0.000 0.000 0.218 238 A C 2.264 179.810 177.584 -0.064 0.000 1.193 238 A CA 2.228 54.234 52.037 -0.052 0.000 0.629 238 A CB -0.702 18.275 19.000 -0.038 0.000 0.826 238 A HN 0.480 nan 8.150 nan 0.000 0.447 239 R N -0.730 119.738 120.500 -0.053 0.000 2.083 239 R HA -0.122 4.218 4.340 -0.000 0.000 0.237 239 R C 2.413 178.664 176.300 -0.082 0.000 1.137 239 R CA 1.827 57.888 56.100 -0.065 0.000 0.951 239 R CB -0.244 30.029 30.300 -0.046 0.000 0.851 239 R HN 0.560 nan 8.270 nan 0.000 0.434 240 K N -0.198 120.163 120.400 -0.065 0.000 2.063 240 K HA -0.136 4.183 4.320 -0.000 0.000 0.208 240 K C 1.984 178.512 176.600 -0.119 0.000 1.048 240 K CA 1.393 57.638 56.287 -0.070 0.000 0.928 240 K CB -0.090 32.387 32.500 -0.039 0.000 0.713 240 K HN 0.199 nan 8.250 nan 0.000 0.442 241 A N 0.515 123.274 122.820 -0.101 0.000 1.877 241 A HA -0.127 4.193 4.320 -0.000 0.000 0.216 241 A C 2.200 179.739 177.584 -0.074 0.000 1.186 241 A CA 1.606 53.587 52.037 -0.094 0.000 0.620 241 A CB -0.551 18.425 19.000 -0.041 0.000 0.822 241 A HN 0.152 nan 8.150 nan 0.000 0.443 242 V N -0.285 119.539 119.914 -0.151 0.000 2.548 242 V HA -0.141 3.979 4.120 -0.000 0.000 0.249 242 V C 2.895 178.841 176.094 -0.247 0.000 1.055 242 V CA 1.506 63.618 62.300 -0.314 0.000 1.065 242 V CB -1.005 30.503 31.823 -0.526 0.000 0.681 242 V HN 0.595 nan 8.190 nan 0.000 0.462 243 A N 0.090 122.781 122.820 -0.215 0.000 2.125 243 A HA 0.039 4.359 4.320 -0.000 0.000 0.219 243 A C 2.182 179.597 177.584 -0.281 0.000 1.156 243 A CA 1.454 53.377 52.037 -0.189 0.000 0.671 243 A CB -0.420 18.502 19.000 -0.129 0.000 0.794 243 A HN 0.558 nan 8.150 nan 0.000 0.459 244 A N -1.539 120.976 122.820 -0.509 0.000 2.238 244 A HA 0.484 4.803 4.320 -0.000 0.000 0.208 244 A C 0.257 177.328 177.584 -0.855 0.000 1.177 244 A CA 0.089 51.532 52.037 -0.990 0.000 0.804 244 A CB -0.300 17.714 19.000 -1.644 0.000 0.823 244 A HN 0.352 nan 8.150 nan 0.000 0.482 245 F N -0.600 119.200 119.950 -0.249 0.000 2.598 245 F HA 0.474 5.001 4.527 -0.000 0.000 0.327 245 F C -0.472 175.238 175.800 -0.150 0.000 1.057 245 F CA -1.247 56.637 58.000 -0.193 0.000 0.957 245 F CB 1.349 40.227 39.000 -0.203 0.000 1.278 245 F HN -0.061 nan 8.300 nan 0.000 0.484 246 D N 0.313 120.781 120.400 0.114 0.000 2.198 246 D HA 0.614 5.254 4.640 -0.000 0.000 0.247 246 D C 0.063 176.420 176.300 0.095 0.000 1.010 246 D CA 0.032 54.057 54.000 0.042 0.000 0.880 246 D CB 1.777 42.551 40.800 -0.045 0.000 1.209 246 D HN 0.865 nan 8.370 nan 0.000 0.451 247 G N 0.719 109.567 108.800 0.079 0.000 2.428 247 G HA2 -0.032 3.928 3.960 -0.000 0.000 0.681 247 G HA3 -0.032 3.928 3.960 -0.000 0.000 0.681 247 G C -1.046 173.937 174.900 0.139 0.000 1.340 247 G CA -1.024 44.133 45.100 0.095 0.000 0.915 247 G HN 0.361 nan 8.290 nan 0.000 0.645 248 K N -0.009 120.434 120.400 0.072 0.000 2.095 248 K HA 0.805 5.125 4.320 -0.000 0.000 0.252 248 K C 0.622 177.233 176.600 0.019 0.000 0.977 248 K CA 0.249 56.567 56.287 0.051 0.000 0.900 248 K CB 1.757 34.248 32.500 -0.015 0.000 1.060 248 K HN 2.119 nan 8.250 nan 0.000 0.449 249 G N -0.399 108.407 108.800 0.010 0.000 2.343 249 G HA2 -0.081 3.879 3.960 -0.000 0.000 0.465 249 G HA3 -0.081 3.879 3.960 -0.000 0.000 0.465 249 G C -1.536 173.461 174.900 0.162 0.000 1.282 249 G CA -1.085 43.988 45.100 -0.045 0.000 0.996 249 G HN 0.349 nan 8.290 nan 0.000 0.521 250 V N 0.497 120.587 119.914 0.294 0.000 2.509 250 V HA 0.733 4.852 4.120 -0.000 0.000 0.284 250 V C -0.310 175.682 176.094 -0.170 0.000 1.047 250 V CA -0.104 62.265 62.300 0.115 0.000 0.952 250 V CB 0.936 32.792 31.823 0.056 0.000 0.988 250 V HN 0.576 nan 8.190 nan 0.000 0.469 251 F N 1.718 121.642 119.950 -0.043 0.000 2.546 251 F HA 0.755 5.282 4.527 -0.000 0.000 0.320 251 F C 0.663 176.376 175.800 -0.145 0.000 1.076 251 F CA -0.791 57.141 58.000 -0.112 0.000 0.928 251 F CB 2.074 41.000 39.000 -0.124 0.000 1.189 251 F HN 0.528 nan 8.300 nan 0.000 0.465 252 G N 1.116 109.884 108.800 -0.054 0.000 2.417 252 G HA2 0.573 4.533 3.960 -0.000 0.000 0.320 252 G HA3 0.573 4.533 3.960 -0.000 0.000 0.320 252 G C -1.795 172.886 174.900 -0.367 0.000 1.204 252 G CA -0.636 44.274 45.100 -0.317 0.000 0.923 252 G HN 0.458 nan 8.290 nan 0.000 0.466 253 V N 2.970 122.704 119.914 -0.299 0.000 2.350 253 V HA 0.284 4.404 4.120 -0.000 0.000 0.285 253 V C -0.159 175.776 176.094 -0.264 0.000 1.014 253 V CA -0.778 61.381 62.300 -0.235 0.000 0.831 253 V CB 1.144 32.889 31.823 -0.130 0.000 1.000 253 V HN 0.799 nan 8.190 nan 0.000 0.433 254 E N 5.959 125.985 120.200 -0.291 0.000 2.200 254 E HA 0.643 4.993 4.350 -0.000 0.000 0.283 254 E C -0.720 175.667 176.600 -0.354 0.000 1.015 254 E CA -0.225 55.997 56.400 -0.296 0.000 0.819 254 E CB 1.499 31.032 29.700 -0.278 0.000 1.081 254 E HN 0.590 nan 8.360 nan 0.000 0.397 255 M N 2.109 121.503 119.600 -0.342 0.000 2.690 255 M HA 0.487 4.967 4.480 -0.000 0.000 0.302 255 M C -0.884 175.211 176.300 -0.343 0.000 1.234 255 M CA -0.715 54.387 55.300 -0.331 0.000 0.853 255 M CB 1.859 34.373 32.600 -0.143 0.000 1.748 255 M HN 0.368 nan 8.290 nan 0.000 0.469 256 F N 1.424 121.310 119.950 -0.107 0.000 2.458 256 F HA 0.556 5.083 4.527 -0.000 0.000 0.336 256 F C -0.522 175.270 175.800 -0.013 0.000 1.114 256 F CA -0.854 57.076 58.000 -0.117 0.000 0.987 256 F CB 1.312 40.276 39.000 -0.059 0.000 1.130 256 F HN 0.335 nan 8.300 nan 0.000 0.458 257 L N 4.840 126.197 121.223 0.224 0.000 2.275 257 L HA 0.448 4.788 4.340 -0.000 0.000 0.288 257 L C -0.917 176.074 176.870 0.201 0.000 1.046 257 L CA -0.749 54.192 54.840 0.169 0.000 0.805 257 L CB 1.156 43.284 42.059 0.114 0.000 1.193 257 L HN 0.573 nan 8.230 nan 0.000 0.426 258 L N 3.160 124.472 121.223 0.149 0.000 2.343 258 L HA 0.213 4.553 4.340 -0.000 0.000 0.275 258 L C 1.164 178.092 176.870 0.096 0.000 1.056 258 L CA 0.030 54.949 54.840 0.132 0.000 0.804 258 L CB 1.565 43.688 42.059 0.107 0.000 1.203 258 L HN 0.551 nan 8.230 nan 0.000 0.440 259 E N 0.277 120.529 120.200 0.087 0.000 2.444 259 E HA -0.262 4.088 4.350 -0.000 0.000 0.205 259 E C 0.139 176.763 176.600 0.041 0.000 1.054 259 E CA 1.689 58.122 56.400 0.056 0.000 0.873 259 E CB -0.064 29.658 29.700 0.038 0.000 0.793 259 E HN 0.672 nan 8.360 nan 0.000 0.549 260 D N -2.527 117.900 120.400 0.046 0.000 2.571 260 D HA 0.069 4.709 4.640 -0.000 0.000 0.239 260 D C -0.289 176.033 176.300 0.037 0.000 1.267 260 D CA -0.113 53.907 54.000 0.034 0.000 0.823 260 D CB 0.426 41.244 40.800 0.029 0.000 1.056 260 D HN -0.150 nan 8.370 nan 0.000 0.494 261 D N -0.588 119.840 120.400 0.046 0.000 2.946 261 D HA -0.188 4.452 4.640 -0.000 0.000 0.202 261 D C -0.177 176.150 176.300 0.045 0.000 1.068 261 D CA 1.468 55.494 54.000 0.043 0.000 1.011 261 D CB -1.813 39.005 40.800 0.030 0.000 1.105 261 D HN 0.530 nan 8.370 nan 0.000 0.425 262 S N -0.167 115.564 115.700 0.051 0.000 2.601 262 S HA 0.613 5.083 4.470 -0.000 0.000 0.271 262 S C 0.394 175.036 174.600 0.069 0.000 1.305 262 S CA -0.736 57.494 58.200 0.051 0.000 1.022 262 S CB 1.783 65.013 63.200 0.051 0.000 0.940 262 S HN 0.239 nan 8.310 nan 0.000 0.525 263 I N 2.040 122.646 120.570 0.060 0.000 2.404 263 I HA 0.403 4.573 4.170 -0.000 0.000 0.293 263 I C 0.009 176.175 176.117 0.082 0.000 0.992 263 I CA -0.380 60.962 61.300 0.070 0.000 1.149 263 I CB 1.583 39.605 38.000 0.037 0.000 1.315 263 I HN 0.494 nan 8.210 nan 0.000 0.446 264 M N 5.892 125.572 119.600 0.134 0.000 2.602 264 M HA 0.478 4.958 4.480 -0.000 0.000 0.312 264 M C -1.030 175.324 176.300 0.089 0.000 1.181 264 M CA -1.019 54.371 55.300 0.149 0.000 0.910 264 M CB 2.868 35.630 32.600 0.269 0.000 1.723 264 M HN 0.455 nan 8.290 nan 0.000 0.459 265 L N 1.668 122.916 121.223 0.043 0.000 2.349 265 L HA 0.202 4.542 4.340 -0.000 0.000 0.275 265 L C 0.344 177.137 176.870 -0.129 0.000 1.115 265 L CA -0.068 54.734 54.840 -0.063 0.000 0.820 265 L CB 1.523 43.562 42.059 -0.033 0.000 1.135 265 L HN 1.008 nan 8.230 nan 0.000 0.445 266 C N 3.854 122.912 119.300 -0.404 0.000 2.664 266 C HA 0.369 4.829 4.460 -0.000 0.000 0.285 266 C C 0.559 175.428 174.990 -0.202 0.000 1.386 266 C CA 0.669 59.333 59.018 -0.590 0.000 1.753 266 C CB -0.522 26.549 27.740 -1.116 0.000 2.115 266 C HN 0.994 nan 8.230 nan 0.000 0.577 267 E N -0.048 120.041 120.200 -0.185 0.000 2.409 267 E HA 0.469 4.819 4.350 -0.000 0.000 0.280 267 E C -1.448 175.097 176.600 -0.091 0.000 1.079 267 E CA -0.701 55.659 56.400 -0.067 0.000 0.840 267 E CB 0.906 30.597 29.700 -0.015 0.000 1.309 267 E HN 0.462 nan 8.360 nan 0.000 0.447 268 I N 1.004 121.541 120.570 -0.055 0.000 2.569 268 I HA 0.811 4.981 4.170 -0.000 0.000 0.296 268 I C -1.497 174.569 176.117 -0.086 0.000 1.028 268 I CA -0.738 60.512 61.300 -0.083 0.000 1.082 268 I CB 1.731 39.696 38.000 -0.058 0.000 1.264 268 I HN 0.778 nan 8.210 nan 0.000 0.429 269 A N 4.036 126.801 122.820 -0.091 0.000 2.343 269 A HA 0.520 4.839 4.320 -0.000 0.000 0.316 269 A C 0.094 177.595 177.584 -0.137 0.000 1.104 269 A CA -0.391 51.586 52.037 -0.099 0.000 0.768 269 A CB 1.132 20.114 19.000 -0.029 0.000 1.213 269 A HN 0.788 nan 8.150 nan 0.000 0.456 270 S N 1.310 116.849 115.700 -0.268 0.000 2.859 270 S HA 0.390 4.860 4.470 -0.000 0.000 0.245 270 S C 0.371 174.571 174.600 -0.667 0.000 1.008 270 S CA -0.154 57.701 58.200 -0.576 0.000 1.089 270 S CB -0.905 62.078 63.200 -0.362 0.000 0.798 270 S HN 0.921 nan 8.310 nan 0.000 0.477 271 R N -0.696 119.484 120.500 -0.533 0.000 2.789 271 R HA 0.503 4.843 4.340 -0.000 0.000 0.279 271 R C -0.801 175.277 176.300 -0.370 0.000 1.010 271 R CA -1.312 54.497 56.100 -0.485 0.000 0.855 271 R CB -0.098 29.984 30.300 -0.364 0.000 1.312 271 R HN 0.191 nan 8.270 nan 0.000 0.479 272 I N -0.712 119.605 120.570 -0.422 0.000 2.948 272 I HA 0.083 4.253 4.170 -0.000 0.000 0.303 272 I C -0.032 176.006 176.117 -0.133 0.000 1.224 272 I CA 0.349 61.454 61.300 -0.324 0.000 1.442 272 I CB 0.200 37.971 38.000 -0.382 0.000 1.328 272 I HN 0.474 nan 8.210 nan 0.000 0.578 273 H N 4.504 123.435 119.070 -0.231 0.000 2.768 273 H HA 0.219 4.774 4.556 -0.000 0.000 0.371 273 H C 0.187 175.314 175.328 -0.335 0.000 1.151 273 H CA -0.656 55.271 56.048 -0.201 0.000 1.165 273 H CB 1.874 31.525 29.762 -0.186 0.000 1.722 273 H HN 0.883 nan 8.280 nan 0.000 0.543 274 N N 1.000 119.202 118.700 -0.829 0.000 2.184 274 N HA -0.256 4.484 4.740 -0.000 0.000 0.190 274 N C 1.926 176.917 175.510 -0.864 0.000 1.011 274 N CA 1.938 54.365 53.050 -1.038 0.000 0.867 274 N CB 0.201 38.320 38.487 -0.614 0.000 0.993 274 N HN 0.569 nan 8.380 nan 0.000 0.433 275 S N -0.983 114.468 115.700 -0.415 0.000 2.383 275 S HA -0.084 4.386 4.470 -0.000 0.000 0.229 275 S C 1.838 176.434 174.600 -0.006 0.000 1.030 275 S CA 1.280 59.451 58.200 -0.049 0.000 1.002 275 S CB -0.629 62.738 63.200 0.278 0.000 0.829 275 S HN 0.369 nan 8.310 nan 0.000 0.467 276 G N -0.275 108.441 108.800 -0.140 0.000 3.181 276 G HA2 0.143 4.103 3.960 -0.000 0.000 0.219 276 G HA3 0.143 4.103 3.960 -0.000 0.000 0.219 276 G C 0.815 175.547 174.900 -0.281 0.000 1.182 276 G CA -0.091 44.849 45.100 -0.267 0.000 0.791 276 G HN 0.558 nan 8.290 nan 0.000 0.537 277 H N 0.203 119.157 119.070 -0.193 0.000 2.457 277 H HA -0.174 4.382 4.556 -0.000 0.000 0.297 277 H C 2.151 177.348 175.328 -0.217 0.000 1.092 277 H CA 1.020 56.938 56.048 -0.216 0.000 1.309 277 H CB -0.628 28.842 29.762 -0.488 0.000 1.382 277 H HN 0.747 nan 8.280 nan 0.000 0.535 278 Y N 1.184 121.449 120.300 -0.059 0.000 2.207 278 Y HA -0.229 4.321 4.550 -0.000 0.000 0.287 278 Y C 2.478 178.380 175.900 0.003 0.000 1.156 278 Y CA 1.505 59.584 58.100 -0.036 0.000 1.182 278 Y CB -1.223 37.206 38.460 -0.051 0.000 0.979 278 Y HN 0.156 nan 8.280 nan 0.000 0.521 279 T N -1.515 112.430 114.554 -1.016 0.000 2.969 279 T HA -0.191 4.158 4.350 -0.000 0.000 0.271 279 T C 1.655 176.256 174.700 -0.165 0.000 1.127 279 T CA 1.592 63.267 62.100 -0.709 0.000 1.102 279 T CB -0.934 67.323 68.868 -1.019 0.000 0.855 279 T HN 0.592 nan 8.240 nan 0.000 0.536 280 I N 0.757 121.305 120.570 -0.037 0.000 2.233 280 I HA -0.057 4.113 4.170 -0.000 0.000 0.243 280 I C 2.391 178.572 176.117 0.106 0.000 1.093 280 I CA 1.463 62.821 61.300 0.096 0.000 1.380 280 I CB -0.162 37.932 38.000 0.156 0.000 1.067 280 I HN 0.270 nan 8.210 nan 0.000 0.413 281 E N 0.148 120.420 120.200 0.119 0.000 2.474 281 E HA 0.067 4.417 4.350 -0.000 0.000 0.195 281 E C 1.657 178.334 176.600 0.128 0.000 1.039 281 E CA 0.287 56.763 56.400 0.128 0.000 0.881 281 E CB 0.393 30.182 29.700 0.148 0.000 0.970 281 E HN 0.419 nan 8.360 nan 0.000 0.486 282 G N -0.755 108.126 108.800 0.137 0.000 2.921 282 G HA2 0.065 4.025 3.960 -0.000 0.000 0.213 282 G HA3 0.065 4.025 3.960 -0.000 0.000 0.213 282 G C 0.402 175.407 174.900 0.174 0.000 1.143 282 G CA -0.015 45.201 45.100 0.192 0.000 0.764 282 G HN 0.215 nan 8.290 nan 0.000 0.542 283 C N -1.394 117.987 119.300 0.135 0.000 3.044 283 C HA 0.742 5.202 4.460 -0.000 0.000 0.315 283 C C 1.810 176.870 174.990 0.117 0.000 1.320 283 C CA -0.117 58.993 59.018 0.153 0.000 1.582 283 C CB 1.452 29.337 27.740 0.242 0.000 2.039 283 C HN 0.298 nan 8.230 nan 0.000 0.466 284 A N 0.379 123.258 122.820 0.099 0.000 1.968 284 A HA 0.182 4.502 4.320 -0.000 0.000 0.217 284 A C 0.539 178.174 177.584 0.085 0.000 1.169 284 A CA 1.303 53.385 52.037 0.076 0.000 0.638 284 A CB -0.210 18.821 19.000 0.051 0.000 0.812 284 A HN 0.724 nan 8.150 nan 0.000 0.446 285 L N 1.303 122.591 121.223 0.107 0.000 2.319 285 L HA 0.315 4.655 4.340 -0.000 0.000 0.281 285 L C 0.176 177.157 176.870 0.184 0.000 1.005 285 L CA -0.693 54.222 54.840 0.126 0.000 0.828 285 L CB 1.908 44.024 42.059 0.096 0.000 1.227 285 L HN 0.345 nan 8.230 nan 0.000 0.415 286 S N 1.082 116.871 115.700 0.149 0.000 2.645 286 S HA 0.124 4.594 4.470 -0.000 0.000 0.266 286 S C 0.940 175.563 174.600 0.039 0.000 1.258 286 S CA -0.563 57.688 58.200 0.085 0.000 0.990 286 S CB 1.201 64.525 63.200 0.206 0.000 0.967 286 S HN 0.750 nan 8.310 nan 0.000 0.556 287 Q N 0.092 119.721 119.800 -0.286 0.000 2.248 287 Q HA -0.166 4.174 4.340 -0.000 0.000 0.208 287 Q C 1.256 177.032 176.000 -0.373 0.000 0.984 287 Q CA 1.678 57.236 55.803 -0.407 0.000 0.875 287 Q CB -0.832 27.453 28.738 -0.754 0.000 0.910 287 Q HN 0.770 nan 8.270 nan 0.000 0.433 288 F N 1.881 121.834 119.950 0.005 0.000 2.163 288 F HA -0.073 4.454 4.527 -0.000 0.000 0.297 288 F C 1.915 177.765 175.800 0.083 0.000 1.094 288 F CA 1.096 59.115 58.000 0.032 0.000 1.290 288 F CB -0.196 38.800 39.000 -0.007 0.000 1.017 288 F HN 0.047 nan 8.300 nan 0.000 0.483 289 D N 0.415 120.955 120.400 0.233 0.000 2.144 289 D HA -0.101 4.539 4.640 -0.000 0.000 0.200 289 D C 2.317 178.697 176.300 0.133 0.000 0.978 289 D CA 1.395 55.498 54.000 0.171 0.000 0.833 289 D CB -0.539 40.349 40.800 0.146 0.000 0.961 289 D HN 0.258 nan 8.370 nan 0.000 0.470 290 A N 0.238 123.135 122.820 0.128 0.000 1.968 290 A HA -0.183 4.136 4.320 -0.000 0.000 0.217 290 A C 1.982 179.619 177.584 0.089 0.000 1.169 290 A CA 1.469 53.569 52.037 0.104 0.000 0.638 290 A CB -0.731 18.357 19.000 0.148 0.000 0.812 290 A HN 0.260 nan 8.150 nan 0.000 0.446 291 H N -0.023 119.054 119.070 0.011 0.000 2.387 291 H HA 0.020 4.575 4.556 -0.000 0.000 0.299 291 H C 1.740 177.080 175.328 0.020 0.000 1.090 291 H CA 1.778 57.819 56.048 -0.010 0.000 1.332 291 H CB -0.153 29.578 29.762 -0.053 0.000 1.386 291 H HN 0.360 nan 8.280 nan 0.000 0.516 292 L N -0.236 121.025 121.223 0.064 0.000 2.005 292 L HA -0.157 4.183 4.340 -0.000 0.000 0.207 292 L C 2.663 179.534 176.870 0.001 0.000 1.072 292 L CA 1.592 56.453 54.840 0.034 0.000 0.744 292 L CB -0.370 41.754 42.059 0.108 0.000 0.895 292 L HN 0.318 nan 8.230 nan 0.000 0.433 293 R N -0.025 120.491 120.500 0.027 0.000 2.073 293 R HA -0.137 4.203 4.340 -0.000 0.000 0.234 293 R C 2.435 178.724 176.300 -0.018 0.000 1.134 293 R CA 1.283 57.398 56.100 0.025 0.000 0.952 293 R CB -0.649 29.666 30.300 0.024 0.000 0.850 293 R HN 0.341 nan 8.270 nan 0.000 0.433 294 A N 2.428 125.218 122.820 -0.051 0.000 1.870 294 A HA -0.225 4.095 4.320 -0.000 0.000 0.219 294 A C 2.248 179.771 177.584 -0.101 0.000 1.224 294 A CA 2.130 54.121 52.037 -0.075 0.000 0.650 294 A CB -0.955 17.983 19.000 -0.102 0.000 0.836 294 A HN 0.531 nan 8.150 nan 0.000 0.454 295 I N -3.375 117.083 120.570 -0.187 0.000 3.176 295 I HA 0.053 4.223 4.170 -0.000 0.000 0.275 295 I C 1.318 177.401 176.117 -0.056 0.000 1.298 295 I CA 1.127 62.341 61.300 -0.142 0.000 1.445 295 I CB -0.177 37.696 38.000 -0.212 0.000 1.075 295 I HN 0.207 nan 8.210 nan 0.000 0.482 296 L N 0.980 122.188 121.223 -0.026 0.000 2.693 296 L HA 0.249 4.589 4.340 -0.000 0.000 0.235 296 L C -0.260 176.628 176.870 0.029 0.000 1.127 296 L CA -0.021 54.830 54.840 0.018 0.000 0.914 296 L CB -0.077 42.016 42.059 0.057 0.000 1.193 296 L HN 0.151 nan 8.230 nan 0.000 0.502 297 D N 1.128 121.532 120.400 0.007 0.000 2.716 297 D HA -0.151 4.488 4.640 -0.000 0.000 0.239 297 D C -0.339 175.972 176.300 0.019 0.000 1.125 297 D CA 0.882 54.888 54.000 0.009 0.000 0.681 297 D CB -1.273 39.535 40.800 0.014 0.000 1.070 297 D HN 0.220 nan 8.370 nan 0.000 0.432 298 L N -0.852 120.382 121.223 0.018 0.000 2.331 298 L HA 0.598 4.938 4.340 -0.000 0.000 0.268 298 L C -1.797 175.057 176.870 -0.027 0.000 1.015 298 L CA -2.045 52.798 54.840 0.004 0.000 0.807 298 L CB 0.771 42.850 42.059 0.033 0.000 1.293 298 L HN -0.267 nan 8.230 nan 0.000 0.451 299 P HA 0.267 nan 4.420 nan 0.000 0.272 299 P C -1.148 176.125 177.300 -0.045 0.000 1.230 299 P CA 0.012 63.078 63.100 -0.056 0.000 0.788 299 P CB 0.569 32.221 31.700 -0.079 0.000 0.949 300 I N 1.926 122.471 120.570 -0.042 0.000 2.560 300 I HA 0.283 4.453 4.170 -0.000 0.000 0.278 300 I C -2.420 173.668 176.117 -0.049 0.000 1.089 300 I CA -1.625 59.651 61.300 -0.039 0.000 1.086 300 I CB 1.115 39.093 38.000 -0.036 0.000 1.202 300 I HN 0.120 nan 8.210 nan 0.000 0.471 301 P HA 0.285 nan 4.420 nan 0.000 0.271 301 P C 0.708 177.972 177.300 -0.059 0.000 1.216 301 P CA -0.187 62.885 63.100 -0.047 0.000 0.771 301 P CB 1.368 33.044 31.700 -0.039 0.000 0.864 302 A N 3.182 125.964 122.820 -0.062 0.000 1.930 302 A HA -0.214 4.106 4.320 -0.000 0.000 0.217 302 A C 1.898 179.438 177.584 -0.072 0.000 1.175 302 A CA 1.414 53.402 52.037 -0.082 0.000 0.627 302 A CB -0.860 18.098 19.000 -0.069 0.000 0.815 302 A HN 0.646 nan 8.150 nan 0.000 0.443 303 Q N -0.140 119.634 119.800 -0.045 0.000 2.234 303 Q HA -0.100 4.240 4.340 -0.000 0.000 0.206 303 Q C 1.958 177.945 176.000 -0.021 0.000 0.980 303 Q CA 1.447 57.234 55.803 -0.027 0.000 0.869 303 Q CB -0.172 28.558 28.738 -0.013 0.000 0.912 303 Q HN 0.608 nan 8.270 nan 0.000 0.436 304 S N 0.463 116.145 115.700 -0.031 0.000 2.555 304 S HA 0.016 4.486 4.470 -0.000 0.000 0.230 304 S C 1.402 175.990 174.600 -0.021 0.000 0.978 304 S CA 0.600 58.793 58.200 -0.012 0.000 0.934 304 S CB 0.069 63.264 63.200 -0.008 0.000 0.766 304 S HN 0.317 nan 8.310 nan 0.000 0.533 305 L N 0.535 121.694 121.223 -0.107 0.000 2.640 305 L HA 0.279 4.619 4.340 -0.000 0.000 0.230 305 L C 0.231 177.060 176.870 -0.068 0.000 1.123 305 L CA -0.008 54.677 54.840 -0.259 0.000 0.900 305 L CB -0.156 41.479 42.059 -0.706 0.000 1.146 305 L HN 0.139 nan 8.230 nan 0.000 0.484 306 E N 1.827 122.028 120.200 0.002 0.000 2.360 306 E HA 0.246 4.596 4.350 -0.000 0.000 0.269 306 E C -0.200 176.480 176.600 0.133 0.000 1.022 306 E CA -0.307 56.130 56.400 0.061 0.000 0.887 306 E CB 1.482 31.201 29.700 0.032 0.000 0.990 306 E HN 0.171 nan 8.360 nan 0.000 0.426 307 I N 3.166 123.838 120.570 0.171 0.000 2.648 307 I HA -0.081 4.089 4.170 -0.000 0.000 0.284 307 I C 1.551 177.748 176.117 0.133 0.000 1.153 307 I CA 0.444 61.863 61.300 0.199 0.000 1.426 307 I CB 0.434 38.546 38.000 0.187 0.000 1.381 307 I HN 0.490 nan 8.210 nan 0.000 0.571 308 R N 3.591 124.172 120.500 0.134 0.000 2.140 308 R HA 0.152 4.492 4.340 -0.000 0.000 0.213 308 R C 0.101 176.455 176.300 0.089 0.000 1.059 308 R CA 0.633 56.792 56.100 0.099 0.000 1.000 308 R CB 0.223 30.579 30.300 0.095 0.000 0.910 308 R HN 0.640 nan 8.270 nan 0.000 0.455 309 Q N -0.601 119.258 119.800 0.099 0.000 2.522 309 Q HA 0.322 4.661 4.340 -0.000 0.000 0.285 309 Q C -2.763 173.286 176.000 0.083 0.000 0.982 309 Q CA -2.253 53.599 55.803 0.082 0.000 0.805 309 Q CB 3.143 31.930 28.738 0.083 0.000 1.457 309 Q HN -0.099 nan 8.270 nan 0.000 0.394 310 P HA 0.040 nan 4.420 nan 0.000 0.269 310 P C -0.927 176.409 177.300 0.059 0.000 1.215 310 P CA 0.156 63.287 63.100 0.052 0.000 0.780 310 P CB 0.913 32.645 31.700 0.053 0.000 0.898 311 S N 0.725 116.445 115.700 0.034 0.000 2.615 311 S HA 0.759 5.229 4.470 -0.000 0.000 0.269 311 S C -1.037 173.547 174.600 -0.027 0.000 1.161 311 S CA -0.803 57.420 58.200 0.039 0.000 0.817 311 S CB 0.897 64.152 63.200 0.092 0.000 1.131 311 S HN 0.282 nan 8.310 nan 0.000 0.467 312 I N 1.464 122.004 120.570 -0.049 0.000 2.619 312 I HA 0.494 4.664 4.170 -0.000 0.000 0.292 312 I C -0.707 175.336 176.117 -0.124 0.000 1.100 312 I CA -0.632 60.554 61.300 -0.189 0.000 1.043 312 I CB 2.246 40.070 38.000 -0.293 0.000 1.239 312 I HN 0.740 nan 8.210 nan 0.000 0.420 313 M N 6.567 126.076 119.600 -0.151 0.000 2.383 313 M HA 0.566 5.046 4.480 -0.000 0.000 0.325 313 M C -2.164 174.078 176.300 -0.097 0.000 1.092 313 M CA -0.841 54.419 55.300 -0.067 0.000 0.961 313 M CB 2.222 34.786 32.600 -0.059 0.000 1.672 313 M HN 0.531 nan 8.290 nan 0.000 0.438 314 L N 5.615 126.826 121.223 -0.020 0.000 2.319 314 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 314 L C -1.022 175.886 176.870 0.063 0.000 1.005 314 L CA -0.200 54.639 54.840 -0.002 0.000 0.828 314 L CB 1.212 43.270 42.059 -0.001 0.000 1.227 314 L HN 0.705 nan 8.230 nan 0.000 0.415 315 N N 4.684 123.420 118.700 0.060 0.000 2.525 315 N HA 0.402 5.142 4.740 -0.000 0.000 0.271 315 N C -0.723 174.826 175.510 0.065 0.000 1.194 315 N CA 0.055 53.166 53.050 0.103 0.000 0.964 315 N CB 1.309 39.846 38.487 0.083 0.000 1.126 315 N HN 0.569 nan 8.380 nan 0.000 0.452 316 I N 3.351 123.949 120.570 0.047 0.000 2.359 316 I HA 0.234 4.404 4.170 -0.000 0.000 0.284 316 I C -0.331 175.811 176.117 0.040 0.000 1.018 316 I CA -0.623 60.692 61.300 0.025 0.000 1.173 316 I CB 0.774 38.765 38.000 -0.016 0.000 1.326 316 I HN 0.165 nan 8.210 nan 0.000 0.462 317 I N 4.906 125.508 120.570 0.052 0.000 2.396 317 I HA 0.264 4.434 4.170 -0.000 0.000 0.292 317 I C 1.142 177.287 176.117 0.047 0.000 0.999 317 I CA -0.549 60.784 61.300 0.056 0.000 1.310 317 I CB 1.133 39.166 38.000 0.054 0.000 1.404 317 I HN 0.527 nan 8.210 nan 0.000 0.496 318 G N 4.495 113.315 108.800 0.033 0.000 2.254 318 G HA2 0.388 4.348 3.960 -0.000 0.000 0.253 318 G HA3 0.388 4.348 3.960 -0.000 0.000 0.253 318 G C 0.425 175.341 174.900 0.026 0.000 1.246 318 G CA -0.105 45.001 45.100 0.009 0.000 0.946 318 G HN 0.862 nan 8.290 nan 0.000 0.474 319 G N 0.868 109.687 108.800 0.033 0.000 2.671 319 G HA2 0.567 4.527 3.960 -0.000 0.000 0.275 319 G HA3 0.567 4.527 3.960 -0.000 0.000 0.275 319 G C 1.299 176.216 174.900 0.028 0.000 1.368 319 G CA 0.322 45.443 45.100 0.034 0.000 1.044 319 G HN 0.918 nan 8.290 nan 0.000 0.543 320 A N -0.526 122.311 122.820 0.028 0.000 1.865 320 A HA 0.329 4.649 4.320 -0.000 0.000 0.217 320 A C 1.788 179.387 177.584 0.025 0.000 1.191 320 A CA 2.165 54.216 52.037 0.024 0.000 0.623 320 A CB -1.000 18.014 19.000 0.022 0.000 0.826 320 A HN 1.553 nan 8.150 nan 0.000 0.444 321 A N -0.913 121.925 122.820 0.029 0.000 2.286 321 A HA 0.572 4.892 4.320 -0.000 0.000 0.286 321 A C -1.894 175.716 177.584 0.043 0.000 1.097 321 A CA -1.258 50.798 52.037 0.032 0.000 0.821 321 A CB 0.227 19.247 19.000 0.032 0.000 1.076 321 A HN 0.188 nan 8.150 nan 0.000 0.490 322 P HA 0.122 nan 4.420 nan 0.000 0.257 322 P C -0.175 177.203 177.300 0.130 0.000 1.325 322 P CA 0.482 63.615 63.100 0.055 0.000 0.850 322 P CB 0.458 32.179 31.700 0.034 0.000 1.324 323 D N -0.854 119.616 120.400 0.116 0.000 2.259 323 D HA -0.100 4.540 4.640 -0.000 0.000 0.216 323 D C 2.074 178.443 176.300 0.115 0.000 0.961 323 D CA 1.499 55.563 54.000 0.108 0.000 0.878 323 D CB -0.572 40.257 40.800 0.047 0.000 1.009 323 D HN 0.082 nan 8.370 nan 0.000 0.490 324 T N 0.158 114.780 114.554 0.113 0.000 2.701 324 T HA -0.348 4.002 4.350 -0.000 0.000 0.265 324 T C 1.972 176.729 174.700 0.094 0.000 1.032 324 T CA 2.234 64.388 62.100 0.089 0.000 1.158 324 T CB -0.994 67.918 68.868 0.074 0.000 0.854 324 T HN 0.391 nan 8.240 nan 0.000 0.463 325 H N 1.384 120.445 119.070 -0.015 0.000 2.489 325 H HA 0.095 4.650 4.556 -0.000 0.000 0.293 325 H C 2.320 177.625 175.328 -0.038 0.000 1.066 325 H CA 1.201 57.231 56.048 -0.030 0.000 1.305 325 H CB -0.764 28.976 29.762 -0.035 0.000 1.386 325 H HN 0.413 nan 8.280 nan 0.000 0.551 326 L N 0.245 121.187 121.223 -0.469 0.000 2.179 326 L HA -0.083 4.257 4.340 -0.000 0.000 0.208 326 L C 2.657 179.424 176.870 -0.172 0.000 1.096 326 L CA 0.918 55.526 54.840 -0.387 0.000 0.779 326 L CB -0.371 41.486 42.059 -0.337 0.000 0.922 326 L HN 0.297 nan 8.230 nan 0.000 0.443 327 Q N -0.172 119.568 119.800 -0.100 0.000 2.046 327 Q HA -0.164 4.175 4.340 -0.000 0.000 0.200 327 Q C 2.431 178.403 176.000 -0.048 0.000 0.975 327 Q CA 1.760 57.530 55.803 -0.054 0.000 0.836 327 Q CB -0.156 28.570 28.738 -0.021 0.000 0.896 327 Q HN 0.514 nan 8.270 nan 0.000 0.428 328 A N 1.122 123.919 122.820 -0.038 0.000 1.865 328 A HA -0.202 4.118 4.320 -0.000 0.000 0.217 328 A C 2.307 179.864 177.584 -0.045 0.000 1.191 328 A CA 1.810 53.830 52.037 -0.028 0.000 0.623 328 A CB -1.048 17.946 19.000 -0.009 0.000 0.826 328 A HN 0.428 nan 8.150 nan 0.000 0.444 329 A N -0.043 122.731 122.820 -0.076 0.000 1.883 329 A HA -0.239 4.081 4.320 -0.000 0.000 0.217 329 A C 2.036 179.575 177.584 -0.075 0.000 1.186 329 A CA 2.176 54.161 52.037 -0.088 0.000 0.624 329 A CB -0.697 18.226 19.000 -0.129 0.000 0.822 329 A HN 0.746 nan 8.150 nan 0.000 0.444 330 E N -0.649 119.503 120.200 -0.079 0.000 2.085 330 E HA -0.243 4.107 4.350 -0.000 0.000 0.194 330 E C 1.991 178.564 176.600 -0.045 0.000 0.994 330 E CA 1.625 57.987 56.400 -0.063 0.000 0.801 330 E CB -0.593 29.069 29.700 -0.064 0.000 0.743 330 E HN 0.585 nan 8.360 nan 0.000 0.453 331 C N 0.332 119.610 119.300 -0.037 0.000 2.429 331 C HA 0.056 4.516 4.460 -0.000 0.000 0.277 331 C C 2.896 177.872 174.990 -0.025 0.000 1.262 331 C CA 1.241 60.244 59.018 -0.025 0.000 1.733 331 C CB -1.375 26.355 27.740 -0.016 0.000 2.010 331 C HN 0.636 nan 8.230 nan 0.000 0.483 332 A N 0.729 123.532 122.820 -0.028 0.000 1.958 332 A HA -0.168 4.152 4.320 -0.000 0.000 0.221 332 A C 2.198 179.764 177.584 -0.031 0.000 1.178 332 A CA 2.112 54.134 52.037 -0.025 0.000 0.642 332 A CB -0.883 18.099 19.000 -0.030 0.000 0.816 332 A HN 0.717 nan 8.150 nan 0.000 0.453 333 L N -0.710 120.490 121.223 -0.039 0.000 2.129 333 L HA -0.198 4.141 4.340 -0.000 0.000 0.212 333 L C 2.441 179.288 176.870 -0.039 0.000 1.087 333 L CA 1.593 56.408 54.840 -0.041 0.000 0.757 333 L CB -0.278 41.755 42.059 -0.044 0.000 0.896 333 L HN 0.347 nan 8.230 nan 0.000 0.434 334 S N -1.076 114.603 115.700 -0.035 0.000 2.548 334 S HA 0.202 4.672 4.470 -0.000 0.000 0.215 334 S C 0.818 175.391 174.600 -0.045 0.000 0.976 334 S CA -0.254 57.924 58.200 -0.036 0.000 0.908 334 S CB 0.229 63.413 63.200 -0.026 0.000 0.781 334 S HN 0.066 nan 8.310 nan 0.000 0.519 335 I N 3.732 124.277 120.570 -0.043 0.000 2.556 335 I HA 0.222 4.392 4.170 -0.000 0.000 0.284 335 I C -2.515 173.537 176.117 -0.109 0.000 1.114 335 I CA -2.732 58.535 61.300 -0.055 0.000 1.418 335 I CB -0.287 37.700 38.000 -0.021 0.000 1.394 335 I HN -0.100 nan 8.210 nan 0.000 0.552 336 P HA 0.145 nan 4.420 nan 0.000 0.268 336 P C 0.003 177.139 177.300 -0.274 0.000 1.205 336 P CA 0.118 63.025 63.100 -0.323 0.000 0.771 336 P CB 0.297 31.585 31.700 -0.686 0.000 0.858 337 N N -0.997 117.617 118.700 -0.145 0.000 2.708 337 N HA -0.206 4.534 4.740 -0.000 0.000 0.251 337 N C -0.303 175.206 175.510 -0.001 0.000 1.123 337 N CA 1.365 54.388 53.050 -0.045 0.000 0.739 337 N CB -1.899 36.590 38.487 0.004 0.000 1.113 337 N HN 0.563 nan 8.380 nan 0.000 0.561 338 A N 0.080 122.891 122.820 -0.015 0.000 2.260 338 A HA 0.590 4.910 4.320 -0.000 0.000 0.308 338 A C 0.530 178.133 177.584 0.032 0.000 1.254 338 A CA -0.058 51.990 52.037 0.019 0.000 0.874 338 A CB 0.844 19.848 19.000 0.006 0.000 1.153 338 A HN 0.273 nan 8.150 nan 0.000 0.527 339 S N 3.626 119.375 115.700 0.081 0.000 2.422 339 S HA 0.542 5.012 4.470 -0.000 0.000 0.308 339 S C -0.316 174.371 174.600 0.144 0.000 1.097 339 S CA -0.556 57.702 58.200 0.097 0.000 1.099 339 S CB -0.244 63.053 63.200 0.162 0.000 0.976 339 S HN 0.491 nan 8.310 nan 0.000 0.471 340 I N 6.151 126.729 120.570 0.013 0.000 2.352 340 I HA 0.281 4.451 4.170 -0.000 0.000 0.290 340 I C 0.377 176.381 176.117 -0.188 0.000 1.036 340 I CA -0.293 60.981 61.300 -0.043 0.000 1.336 340 I CB 0.490 38.438 38.000 -0.088 0.000 1.407 340 I HN 0.589 nan 8.210 nan 0.000 0.497 341 H N 7.559 126.418 119.070 -0.352 0.000 2.587 341 H HA 0.487 5.042 4.556 -0.000 0.000 0.325 341 H C -0.725 174.333 175.328 -0.451 0.000 1.012 341 H CA -0.658 55.134 56.048 -0.427 0.000 1.213 341 H CB 1.884 31.143 29.762 -0.838 0.000 1.431 341 H HN 0.383 nan 8.280 nan 0.000 0.492 342 L N 3.203 124.303 121.223 -0.205 0.000 2.317 342 L HA 0.229 4.569 4.340 -0.000 0.000 0.281 342 L C 0.529 177.394 176.870 -0.008 0.000 1.024 342 L CA -0.651 54.057 54.840 -0.220 0.000 0.810 342 L CB 1.670 43.659 42.059 -0.116 0.000 1.240 342 L HN 0.705 nan 8.230 nan 0.000 0.427 343 Y N 0.172 120.467 120.300 -0.009 0.000 2.490 343 Y HA -0.036 4.514 4.550 -0.000 0.000 0.281 343 Y C 1.527 177.413 175.900 -0.023 0.000 1.174 343 Y CA -0.248 57.838 58.100 -0.023 0.000 1.295 343 Y CB 0.624 39.080 38.460 -0.008 0.000 1.062 343 Y HN 0.818 nan 8.280 nan 0.000 0.522 344 S N 0.277 116.061 115.700 0.140 0.000 3.587 344 S HA -0.223 4.247 4.470 -0.000 0.000 0.337 344 S C 0.787 175.426 174.600 0.064 0.000 1.119 344 S CA 0.750 58.996 58.200 0.078 0.000 0.976 344 S CB -1.108 62.114 63.200 0.037 0.000 0.922 344 S HN 0.560 nan 8.310 nan 0.000 0.503 345 K N 0.676 121.122 120.400 0.077 0.000 2.417 345 K HA 0.397 4.716 4.320 -0.000 0.000 0.196 345 K C 1.468 178.067 176.600 -0.002 0.000 1.023 345 K CA 0.365 56.673 56.287 0.035 0.000 1.122 345 K CB 0.317 32.844 32.500 0.046 0.000 0.850 345 K HN 0.680 nan 8.250 nan 0.000 0.521 346 G N 1.316 110.124 108.800 0.014 0.000 2.512 346 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.240 346 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.240 346 G C -0.270 174.602 174.900 -0.046 0.000 1.246 346 G CA -0.549 44.555 45.100 0.007 0.000 0.919 346 G HN 0.369 nan 8.290 nan 0.000 0.577 347 A N -0.050 122.745 122.820 -0.042 0.000 2.425 347 A HA 0.784 5.104 4.320 -0.000 0.000 0.242 347 A C 0.972 178.447 177.584 -0.182 0.000 1.077 347 A CA 1.347 53.341 52.037 -0.072 0.000 0.781 347 A CB 0.182 19.174 19.000 -0.013 0.000 1.020 347 A HN 2.515 nan 8.150 nan 0.000 0.494 348 A N 1.472 124.153 122.820 -0.232 0.000 2.354 348 A HA 0.595 4.915 4.320 -0.000 0.000 0.269 348 A C 0.082 177.621 177.584 -0.074 0.000 1.109 348 A CA -0.310 51.597 52.037 -0.216 0.000 0.800 348 A CB 0.230 19.091 19.000 -0.232 0.000 1.045 348 A HN 0.626 nan 8.150 nan 0.000 0.489 349 K N 1.947 122.318 120.400 -0.048 0.000 2.207 349 K HA 0.572 4.892 4.320 -0.000 0.000 0.255 349 K C -2.907 173.698 176.600 0.008 0.000 0.941 349 K CA -2.495 53.790 56.287 -0.004 0.000 0.825 349 K CB 1.323 33.833 32.500 0.015 0.000 1.119 349 K HN 0.294 nan 8.250 nan 0.000 0.430 350 P HA 0.046 nan 4.420 nan 0.000 0.262 350 P C 0.452 177.775 177.300 0.039 0.000 1.182 350 P CA 0.688 63.804 63.100 0.027 0.000 0.761 350 P CB 0.484 32.200 31.700 0.027 0.000 0.795 351 G N 1.955 110.779 108.800 0.041 0.000 2.184 351 G HA2 -0.307 3.653 3.960 -0.000 0.000 0.264 351 G HA3 -0.307 3.653 3.960 -0.000 0.000 0.264 351 G C 0.432 175.378 174.900 0.078 0.000 0.975 351 G CA -0.155 44.976 45.100 0.052 0.000 0.642 351 G HN 0.686 nan 8.290 nan 0.000 0.536 352 R N 0.728 121.269 120.500 0.068 0.000 2.539 352 R HA 0.400 4.739 4.340 -0.000 0.000 0.275 352 R C 0.210 176.570 176.300 0.100 0.000 1.077 352 R CA -0.394 55.759 56.100 0.088 0.000 1.097 352 R CB 0.247 30.578 30.300 0.051 0.000 1.018 352 R HN 0.155 nan 8.270 nan 0.000 0.483 353 K N 4.564 125.055 120.400 0.151 0.000 2.220 353 K HA 0.069 4.389 4.320 -0.000 0.000 0.283 353 K C 0.738 177.509 176.600 0.285 0.000 1.098 353 K CA -0.216 56.202 56.287 0.218 0.000 0.928 353 K CB 0.636 33.297 32.500 0.269 0.000 1.214 353 K HN 0.415 nan 8.250 nan 0.000 0.442 354 M N 0.801 120.468 119.600 0.111 0.000 2.388 354 M HA 0.094 4.573 4.480 -0.000 0.000 0.265 354 M C 1.043 177.089 176.300 -0.424 0.000 1.088 354 M CA 0.566 55.856 55.300 -0.017 0.000 1.134 354 M CB -0.227 32.349 32.600 -0.038 0.000 1.384 354 M HN 0.725 nan 8.290 nan 0.000 0.447 355 G N -0.694 107.632 108.800 -0.789 0.000 2.356 355 G HA2 0.376 4.336 3.960 -0.000 0.000 0.281 355 G HA3 0.376 4.336 3.960 -0.000 0.000 0.281 355 G C -1.460 173.118 174.900 -0.535 0.000 1.246 355 G CA -0.603 43.626 45.100 -1.453 0.000 0.889 355 G HN 0.541 nan 8.290 nan 0.000 0.486 356 H N -1.709 117.195 119.070 -0.275 0.000 3.060 356 H HA 0.613 5.169 4.556 -0.000 0.000 0.330 356 H C -2.180 173.148 175.328 0.001 0.000 1.305 356 H CA -0.817 55.198 56.048 -0.054 0.000 1.209 356 H CB 1.328 31.133 29.762 0.072 0.000 1.913 356 H HN 0.564 nan 8.280 nan 0.000 0.534 357 I N 1.842 122.549 120.570 0.229 0.000 2.509 357 I HA 0.306 4.476 4.170 -0.000 0.000 0.293 357 I C -0.308 175.935 176.117 0.210 0.000 1.020 357 I CA -0.315 61.090 61.300 0.176 0.000 1.088 357 I CB 2.353 40.396 38.000 0.072 0.000 1.267 357 I HN 0.580 nan 8.210 nan 0.000 0.430 358 T N 5.177 119.857 114.554 0.210 0.000 2.792 358 T HA 0.562 4.912 4.350 -0.000 0.000 0.280 358 T C -0.599 174.168 174.700 0.112 0.000 0.990 358 T CA -0.485 61.705 62.100 0.149 0.000 0.960 358 T CB 1.538 70.509 68.868 0.170 0.000 0.939 358 T HN 0.171 nan 8.240 nan 0.000 0.439 359 V N 4.408 124.368 119.914 0.077 0.000 2.409 359 V HA 0.587 4.706 4.120 -0.000 0.000 0.291 359 V C 0.648 176.794 176.094 0.087 0.000 1.020 359 V CA -0.733 61.614 62.300 0.078 0.000 0.848 359 V CB 1.582 33.448 31.823 0.071 0.000 0.990 359 V HN 1.101 nan 8.190 nan 0.000 0.430 360 T N 2.200 116.815 114.554 0.102 0.000 2.937 360 T HA 0.979 5.329 4.350 -0.000 0.000 0.283 360 T C -0.309 174.467 174.700 0.127 0.000 1.012 360 T CA -0.206 61.957 62.100 0.105 0.000 0.997 360 T CB 2.262 71.193 68.868 0.104 0.000 1.136 360 T HN 1.532 nan 8.240 nan 0.000 0.551 361 A N 0.713 123.597 122.820 0.106 0.000 2.569 361 A HA 0.653 4.973 4.320 -0.000 0.000 0.292 361 A C -2.776 174.854 177.584 0.077 0.000 1.032 361 A CA -1.166 50.934 52.037 0.105 0.000 0.669 361 A CB 0.335 19.390 19.000 0.091 0.000 1.290 361 A HN 0.496 nan 8.150 nan 0.000 0.422 362 P HA 0.035 nan 4.420 nan 0.000 0.221 362 P C 0.681 178.012 177.300 0.053 0.000 1.150 362 P CA 2.062 65.198 63.100 0.059 0.000 0.800 362 P CB 0.073 31.806 31.700 0.056 0.000 0.787 363 T N -4.774 109.811 114.554 0.051 0.000 2.861 363 T HA 0.461 4.811 4.350 -0.000 0.000 0.287 363 T C 0.710 175.443 174.700 0.054 0.000 1.003 363 T CA -0.781 61.352 62.100 0.055 0.000 0.977 363 T CB 1.422 70.332 68.868 0.070 0.000 0.996 363 T HN -0.275 nan 8.240 nan 0.000 0.448 364 M N 2.074 121.716 119.600 0.069 0.000 2.108 364 M HA -0.061 4.419 4.480 -0.000 0.000 0.261 364 M C 1.950 178.293 176.300 0.072 0.000 1.066 364 M CA 2.306 57.652 55.300 0.077 0.000 1.107 364 M CB -1.203 31.449 32.600 0.087 0.000 1.356 364 M HN 0.986 nan 8.290 nan 0.000 0.406 365 H N -0.580 118.492 119.070 0.004 0.000 2.457 365 H HA -0.025 4.531 4.556 -0.000 0.000 0.294 365 H C 1.878 177.174 175.328 -0.054 0.000 1.064 365 H CA 2.144 58.186 56.048 -0.011 0.000 1.330 365 H CB -0.043 29.710 29.762 -0.015 0.000 1.395 365 H HN 0.635 nan 8.280 nan 0.000 0.541 366 E N -0.323 119.826 120.200 -0.085 0.000 2.107 366 E HA -0.095 4.255 4.350 -0.000 0.000 0.191 366 E C 2.300 178.673 176.600 -0.377 0.000 0.982 366 E CA 0.673 56.911 56.400 -0.270 0.000 0.809 366 E CB -0.112 29.503 29.700 -0.141 0.000 0.756 366 E HN 0.627 nan 8.360 nan 0.000 0.459 367 A N 1.392 124.121 122.820 -0.151 0.000 1.902 367 A HA -0.243 4.077 4.320 -0.000 0.000 0.217 367 A C 1.852 179.408 177.584 -0.047 0.000 1.181 367 A CA 1.533 53.546 52.037 -0.039 0.000 0.623 367 A CB -0.456 18.564 19.000 0.033 0.000 0.818 367 A HN 0.230 nan 8.150 nan 0.000 0.443 368 E N -0.612 119.545 120.200 -0.071 0.000 2.085 368 E HA -0.155 4.195 4.350 -0.000 0.000 0.194 368 E C 2.043 178.582 176.600 -0.102 0.000 0.994 368 E CA 1.685 58.062 56.400 -0.038 0.000 0.801 368 E CB -0.487 29.200 29.700 -0.022 0.000 0.743 368 E HN 0.637 nan 8.360 nan 0.000 0.453 369 T N 0.217 114.618 114.554 -0.256 0.000 2.777 369 T HA -0.143 4.207 4.350 -0.000 0.000 0.266 369 T C 1.631 176.304 174.700 -0.045 0.000 1.040 369 T CA 1.359 63.340 62.100 -0.199 0.000 1.141 369 T CB -0.429 68.245 68.868 -0.324 0.000 0.868 369 T HN 0.354 nan 8.240 nan 0.000 0.444 370 H N 0.073 119.111 119.070 -0.053 0.000 2.319 370 H HA 0.042 4.597 4.556 -0.000 0.000 0.299 370 H C 2.270 177.588 175.328 -0.016 0.000 1.092 370 H CA 1.170 57.203 56.048 -0.024 0.000 1.302 370 H CB -0.070 29.684 29.762 -0.013 0.000 1.373 370 H HN 0.196 nan 8.280 nan 0.000 0.497 371 I N 0.507 121.145 120.570 0.112 0.000 2.617 371 I HA -0.215 3.955 4.170 -0.000 0.000 0.256 371 I C 2.400 178.542 176.117 0.043 0.000 1.167 371 I CA 0.498 61.835 61.300 0.061 0.000 1.469 371 I CB 0.089 38.105 38.000 0.027 0.000 1.098 371 I HN 0.203 nan 8.210 nan 0.000 0.436 372 Q N 1.611 121.434 119.800 0.039 0.000 2.103 372 Q HA -0.237 4.103 4.340 -0.000 0.000 0.213 372 Q C -0.733 175.287 176.000 0.032 0.000 1.008 372 Q CA 2.659 58.483 55.803 0.034 0.000 0.879 372 Q CB -1.553 27.200 28.738 0.024 0.000 0.946 372 Q HN 0.272 nan 8.270 nan 0.000 0.413 373 P HA -0.126 nan 4.420 nan 0.000 0.216 373 P C 1.267 178.580 177.300 0.021 0.000 1.150 373 P CA 1.092 64.207 63.100 0.025 0.000 0.837 373 P CB -0.185 31.530 31.700 0.025 0.000 0.786 374 L N -1.266 119.971 121.223 0.022 0.000 2.141 374 L HA -0.088 4.251 4.340 -0.000 0.000 0.209 374 L C 2.048 178.929 176.870 0.019 0.000 1.094 374 L CA 1.688 56.537 54.840 0.016 0.000 0.763 374 L CB -0.984 41.083 42.059 0.013 0.000 0.908 374 L HN -0.121 nan 8.230 nan 0.000 0.437 375 I N -0.430 120.155 120.570 0.025 0.000 2.233 375 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 375 I C 1.970 178.104 176.117 0.029 0.000 1.093 375 I CA 1.176 62.493 61.300 0.029 0.000 1.380 375 I CB -0.486 37.537 38.000 0.040 0.000 1.067 375 I HN 0.229 nan 8.210 nan 0.000 0.413 376 D N 0.504 120.921 120.400 0.028 0.000 2.172 376 D HA -0.186 4.454 4.640 -0.000 0.000 0.196 376 D C 2.230 178.543 176.300 0.021 0.000 0.999 376 D CA 1.173 55.188 54.000 0.025 0.000 0.856 376 D CB -0.328 40.486 40.800 0.023 0.000 0.934 376 D HN 0.149 nan 8.370 nan 0.000 0.453 377 V N 0.575 120.500 119.914 0.018 0.000 2.453 377 V HA -0.177 3.942 4.120 -0.000 0.000 0.247 377 V C 2.604 178.708 176.094 0.016 0.000 1.048 377 V CA 1.439 63.748 62.300 0.014 0.000 1.049 377 V CB -0.149 31.679 31.823 0.009 0.000 0.672 377 V HN 0.177 nan 8.190 nan 0.000 0.457 378 V N -1.836 118.089 119.914 0.019 0.000 2.453 378 V HA -0.166 3.954 4.120 -0.000 0.000 0.247 378 V C 2.070 178.180 176.094 0.025 0.000 1.048 378 V CA 2.048 64.361 62.300 0.023 0.000 1.049 378 V CB -0.969 30.869 31.823 0.025 0.000 0.672 378 V HN 0.417 nan 8.190 nan 0.000 0.457 379 D N 0.950 121.366 120.400 0.027 0.000 2.144 379 D HA -0.117 4.523 4.640 -0.000 0.000 0.199 379 D C 2.423 178.737 176.300 0.023 0.000 0.984 379 D CA 1.555 55.572 54.000 0.028 0.000 0.834 379 D CB -0.311 40.507 40.800 0.029 0.000 0.955 379 D HN 0.517 nan 8.370 nan 0.000 0.465 380 R N -0.088 120.424 120.500 0.021 0.000 2.148 380 R HA 0.087 4.427 4.340 -0.000 0.000 0.223 380 R C 2.284 178.595 176.300 0.017 0.000 1.088 380 R CA 0.463 56.574 56.100 0.018 0.000 0.985 380 R CB 0.015 30.324 30.300 0.015 0.000 0.880 380 R HN 0.256 nan 8.270 nan 0.000 0.451 381 I N 1.352 121.933 120.570 0.019 0.000 2.339 381 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 381 I C 1.314 177.445 176.117 0.024 0.000 1.096 381 I CA 0.198 61.510 61.300 0.021 0.000 1.408 381 I CB -0.197 37.818 38.000 0.024 0.000 1.092 381 I HN 0.170 nan 8.210 nan 0.000 0.423 382 R N 0.000 120.515 120.500 0.025 0.000 2.786 382 R HA 0.000 4.340 4.340 -0.000 0.000 0.208 382 R CA 0.000 56.116 56.100 0.026 0.000 0.921 382 R CB 0.000 30.316 30.300 0.027 0.000 0.687 382 R HN 0.000 nan 8.270 nan 0.000 0.535