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 3k5i_1_D DATA FIRST_RESID 1 DATA SEQUENCE MWNSRKVGVL GGGQLGRMLV ESANRLNIQV NVLDADNSPA KQISAHDGHV DATA SEQUENCE TGSFKEREAV RQLAKTCDVV TAEIXXVDTY ALEEVASEVK IEPSWQAIRT DATA SEQUENCE IQNKFNQKEH LRKYGIPMAE HRELVENTPA ELAKVGEQLG YPLMLKSKTM DATA SEQUENCE XXXXXGNFRV 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 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 0.000 176.222 176.300 -0.130 0.000 1.140 1 M CA 0.000 55.216 55.300 -0.140 0.000 0.988 1 M CB 0.000 32.575 32.600 -0.041 0.000 1.302 2 W N 2.823 124.119 121.300 -0.007 0.000 2.350 2 W HA -0.051 4.652 4.660 0.072 0.000 0.289 2 W C 0.912 177.426 176.519 -0.009 0.000 1.215 2 W CA 1.379 58.720 57.345 -0.007 0.000 1.236 2 W CB -1.625 27.831 29.460 -0.006 0.000 1.130 2 W HN 0.579 nan 8.180 nan 0.000 0.541 3 N N 0.599 118.800 118.700 -0.833 0.000 2.279 3 N HA 0.031 4.814 4.740 0.073 0.000 0.226 3 N C 0.740 175.997 175.510 -0.421 0.000 1.126 3 N CA 0.140 52.748 53.050 -0.738 0.000 0.846 3 N CB 0.203 37.936 38.487 -1.257 0.000 1.050 3 N HN -0.063 nan 8.380 nan 0.000 0.502 4 S N 0.202 115.732 115.700 -0.283 0.000 2.501 4 S HA 0.173 4.687 4.470 0.073 0.000 0.220 4 S C 0.688 175.219 174.600 -0.115 0.000 0.997 4 S CA -0.156 57.935 58.200 -0.181 0.000 0.919 4 S CB 0.173 63.287 63.200 -0.144 0.000 0.778 4 S HN 0.351 nan 8.310 nan 0.000 0.523 5 R N 1.993 122.442 120.500 -0.085 0.000 2.738 5 R HA 0.237 4.620 4.340 0.073 0.000 0.268 5 R C -0.074 176.195 176.300 -0.050 0.000 1.062 5 R CA 0.550 56.622 56.100 -0.046 0.000 1.158 5 R CB 0.361 30.653 30.300 -0.013 0.000 1.046 5 R HN 0.108 nan 8.270 nan 0.000 0.493 6 K N 0.944 121.327 120.400 -0.029 0.000 2.244 6 K HA 0.359 4.723 4.320 0.073 0.000 0.260 6 K C -1.127 175.478 176.600 0.008 0.000 0.951 6 K CA -0.723 55.551 56.287 -0.020 0.000 0.826 6 K CB 2.178 34.664 32.500 -0.023 0.000 1.108 6 K HN 0.164 nan 8.250 nan 0.000 0.433 7 V N 2.180 122.107 119.914 0.021 0.000 2.347 7 V HA 0.343 4.507 4.120 0.073 0.000 0.280 7 V C 0.408 176.545 176.094 0.073 0.000 1.021 7 V CA -0.756 61.570 62.300 0.044 0.000 0.847 7 V CB 1.371 33.220 31.823 0.044 0.000 0.990 7 V HN 0.922 nan 8.190 nan 0.000 0.444 8 G N 3.206 112.049 108.800 0.072 0.000 2.343 8 G HA2 0.564 4.568 3.960 0.073 0.000 0.319 8 G HA3 0.564 4.568 3.960 0.073 0.000 0.319 8 G C -1.122 173.829 174.900 0.086 0.000 1.126 8 G CA -0.437 44.716 45.100 0.088 0.000 0.889 8 G HN 0.628 nan 8.290 nan 0.000 0.457 9 V N 4.367 124.335 119.914 0.090 0.000 2.588 9 V HA 0.516 4.679 4.120 0.073 0.000 0.304 9 V C -0.398 175.734 176.094 0.062 0.000 1.042 9 V CA -0.975 61.368 62.300 0.071 0.000 0.877 9 V CB 1.653 33.517 31.823 0.068 0.000 0.996 9 V HN 0.619 nan 8.190 nan 0.000 0.425 10 L N 7.425 128.672 121.223 0.041 0.000 2.342 10 L HA 0.726 5.110 4.340 0.073 0.000 0.285 10 L C 0.672 177.507 176.870 -0.059 0.000 1.095 10 L CA 0.739 55.613 54.840 0.056 0.000 0.843 10 L CB 0.539 42.613 42.059 0.026 0.000 1.201 10 L HN 1.039 nan 8.230 nan 0.000 0.445 11 G N 2.066 110.905 108.800 0.064 0.000 3.055 11 G HA2 0.065 4.069 3.960 0.073 0.000 0.685 11 G HA3 0.065 4.069 3.960 0.073 0.000 0.685 11 G C -0.078 174.811 174.900 -0.018 0.000 1.212 11 G CA -0.508 44.550 45.100 -0.070 0.000 0.822 11 G HN 0.795 nan 8.290 nan 0.000 0.610 12 G N 0.567 109.375 108.800 0.013 0.000 4.331 12 G HA2 0.698 4.701 3.960 0.073 0.000 0.299 12 G HA3 0.698 4.701 3.960 0.073 0.000 0.299 12 G C 0.825 175.682 174.900 -0.071 0.000 1.158 12 G CA 0.964 46.033 45.100 -0.051 0.000 0.916 12 G HN 1.320 nan 8.290 nan 0.000 0.553 13 G N -0.033 108.716 108.800 -0.085 0.000 2.508 13 G HA2 0.326 4.330 3.960 0.073 0.000 0.278 13 G HA3 0.326 4.330 3.960 0.073 0.000 0.278 13 G C 1.255 176.031 174.900 -0.206 0.000 1.389 13 G CA 0.283 45.315 45.100 -0.112 0.000 1.050 13 G HN 0.245 nan 8.290 nan 0.000 0.522 14 Q N -0.693 118.917 119.800 -0.317 0.000 2.181 14 Q HA -0.132 4.251 4.340 0.073 0.000 0.205 14 Q C 2.324 178.019 176.000 -0.509 0.000 0.980 14 Q CA 1.433 56.839 55.803 -0.662 0.000 0.862 14 Q CB -0.555 27.226 28.738 -1.595 0.000 0.905 14 Q HN 0.570 nan 8.270 nan 0.000 0.429 15 L N 0.635 121.683 121.223 -0.292 0.000 1.994 15 L HA -0.071 4.313 4.340 0.073 0.000 0.208 15 L C 2.734 179.532 176.870 -0.121 0.000 1.071 15 L CA 1.375 56.138 54.840 -0.129 0.000 0.745 15 L CB -1.253 40.785 42.059 -0.036 0.000 0.892 15 L HN 0.376 nan 8.230 nan 0.000 0.431 16 G N -0.208 108.522 108.800 -0.118 0.000 2.440 16 G HA2 -0.316 3.687 3.960 0.073 0.000 0.218 16 G HA3 -0.316 3.687 3.960 0.073 0.000 0.218 16 G C 1.738 176.569 174.900 -0.113 0.000 1.154 16 G CA 0.921 45.974 45.100 -0.078 0.000 0.767 16 G HN 0.262 nan 8.290 nan 0.000 0.552 17 R N -0.383 120.007 120.500 -0.184 0.000 2.083 17 R HA 0.004 4.387 4.340 0.073 0.000 0.237 17 R C 2.579 178.725 176.300 -0.258 0.000 1.137 17 R CA 1.690 57.675 56.100 -0.191 0.000 0.951 17 R CB -0.269 29.900 30.300 -0.219 0.000 0.851 17 R HN 0.377 nan 8.270 nan 0.000 0.434 18 M N -0.071 119.241 119.600 -0.480 0.000 2.394 18 M HA -0.101 4.422 4.480 0.073 0.000 0.264 18 M C 1.927 177.908 176.300 -0.533 0.000 1.073 18 M CA 0.665 55.486 55.300 -0.798 0.000 1.111 18 M CB 0.038 31.606 32.600 -1.720 0.000 1.401 18 M HN 0.207 nan 8.290 nan 0.000 0.448 19 L N -0.334 120.755 121.223 -0.223 0.000 2.023 19 L HA -0.095 4.288 4.340 0.073 0.000 0.205 19 L C 2.205 179.112 176.870 0.061 0.000 1.073 19 L CA 1.470 56.376 54.840 0.110 0.000 0.745 19 L CB -0.445 41.716 42.059 0.170 0.000 0.900 19 L HN -0.033 nan 8.230 nan 0.000 0.435 20 V N -0.362 119.559 119.914 0.012 0.000 2.407 20 V HA -0.291 3.872 4.120 0.073 0.000 0.248 20 V C 2.473 178.578 176.094 0.019 0.000 1.055 20 V CA 1.806 64.128 62.300 0.036 0.000 1.049 20 V CB -0.518 31.326 31.823 0.036 0.000 0.662 20 V HN 0.493 nan 8.190 nan 0.000 0.455 21 E N 0.034 120.216 120.200 -0.030 0.000 2.038 21 E HA -0.209 4.184 4.350 0.073 0.000 0.195 21 E C 2.403 179.015 176.600 0.021 0.000 1.000 21 E CA 1.788 58.175 56.400 -0.022 0.000 0.803 21 E CB -0.210 29.446 29.700 -0.073 0.000 0.750 21 E HN 0.577 nan 8.360 nan 0.000 0.448 22 S N 0.641 116.368 115.700 0.045 0.000 2.368 22 S HA -0.163 4.350 4.470 0.073 0.000 0.225 22 S C 2.077 176.731 174.600 0.090 0.000 1.030 22 S CA 1.006 59.263 58.200 0.096 0.000 0.999 22 S CB -0.150 63.151 63.200 0.168 0.000 0.844 22 S HN 0.378 nan 8.310 nan 0.000 0.459 23 A N 2.193 125.061 122.820 0.080 0.000 2.015 23 A HA -0.070 4.294 4.320 0.073 0.000 0.219 23 A C 1.898 179.505 177.584 0.039 0.000 1.163 23 A CA 1.133 53.208 52.037 0.064 0.000 0.646 23 A CB -0.474 18.562 19.000 0.059 0.000 0.806 23 A HN 0.394 nan 8.150 nan 0.000 0.448 24 N N 0.046 118.769 118.700 0.038 0.000 2.142 24 N HA -0.104 4.680 4.740 0.073 0.000 0.186 24 N C 1.755 177.281 175.510 0.027 0.000 1.023 24 N CA 0.916 53.980 53.050 0.024 0.000 0.852 24 N CB -0.402 38.101 38.487 0.027 0.000 0.998 24 N HN 0.285 nan 8.380 nan 0.000 0.424 25 R N 0.783 121.310 120.500 0.045 0.000 2.117 25 R HA -0.034 4.349 4.340 0.073 0.000 0.243 25 R C 1.729 178.073 176.300 0.072 0.000 1.143 25 R CA 0.803 56.937 56.100 0.057 0.000 0.968 25 R CB -0.697 29.646 30.300 0.071 0.000 0.863 25 R HN 0.358 nan 8.270 nan 0.000 0.444 26 L N -0.253 121.018 121.223 0.080 0.000 2.607 26 L HA 0.158 4.542 4.340 0.073 0.000 0.228 26 L C -0.116 176.740 176.870 -0.022 0.000 1.123 26 L CA -0.035 54.866 54.840 0.101 0.000 0.890 26 L CB -0.398 41.765 42.059 0.173 0.000 1.103 26 L HN 0.269 nan 8.230 nan 0.000 0.468 27 N N 0.761 119.443 118.700 -0.030 0.000 2.758 27 N HA -0.170 4.613 4.740 0.073 0.000 0.248 27 N C -0.213 175.219 175.510 -0.130 0.000 1.076 27 N CA 0.039 53.042 53.050 -0.079 0.000 0.696 27 N CB -0.877 37.550 38.487 -0.099 0.000 0.979 27 N HN 0.305 nan 8.380 nan 0.000 0.550 28 I N 0.875 121.388 120.570 -0.094 0.000 2.437 28 I HA 0.099 4.313 4.170 0.073 0.000 0.298 28 I C 0.767 176.829 176.117 -0.093 0.000 0.984 28 I CA -0.441 60.790 61.300 -0.114 0.000 1.214 28 I CB 1.507 39.476 38.000 -0.052 0.000 1.365 28 I HN 0.141 nan 8.210 nan 0.000 0.469 29 Q N 5.233 124.958 119.800 -0.125 0.000 2.293 29 Q HA 0.302 4.686 4.340 0.073 0.000 0.263 29 Q C -1.438 174.530 176.000 -0.053 0.000 1.002 29 Q CA -0.285 55.425 55.803 -0.156 0.000 0.910 29 Q CB 1.174 29.763 28.738 -0.248 0.000 1.185 29 Q HN 0.425 nan 8.270 nan 0.000 0.401 30 V N 5.127 125.058 119.914 0.028 0.000 2.417 30 V HA 0.287 4.451 4.120 0.073 0.000 0.291 30 V C -0.477 175.811 176.094 0.324 0.000 1.024 30 V CA -0.926 61.466 62.300 0.152 0.000 0.861 30 V CB 1.714 33.634 31.823 0.162 0.000 0.985 30 V HN 0.725 nan 8.190 nan 0.000 0.436 31 N N 3.712 122.572 118.700 0.267 0.000 2.469 31 N HA 0.366 5.149 4.740 0.073 0.000 0.253 31 N C -0.544 175.149 175.510 0.305 0.000 0.970 31 N CA -0.254 53.009 53.050 0.356 0.000 0.940 31 N CB 1.938 40.546 38.487 0.201 0.000 1.128 31 N HN 0.396 nan 8.380 nan 0.000 0.503 32 V N 2.830 122.964 119.914 0.367 0.000 2.455 32 V HA 0.144 4.307 4.120 0.073 0.000 0.273 32 V C 0.341 176.469 176.094 0.057 0.000 1.045 32 V CA -0.761 61.578 62.300 0.065 0.000 0.976 32 V CB 0.944 32.627 31.823 -0.233 0.000 0.993 32 V HN 0.404 nan 8.190 nan 0.000 0.475 33 L N 5.862 127.136 121.223 0.085 0.000 2.268 33 L HA 0.742 5.126 4.340 0.073 0.000 0.289 33 L C -0.541 176.404 176.870 0.125 0.000 1.064 33 L CA 0.904 55.800 54.840 0.093 0.000 0.824 33 L CB 0.210 42.338 42.059 0.114 0.000 1.202 33 L HN 0.798 nan 8.230 nan 0.000 0.433 34 D N 2.749 123.181 120.400 0.053 0.000 2.792 34 D HA 0.554 5.238 4.640 0.073 0.000 0.335 34 D C -0.734 175.554 176.300 -0.020 0.000 1.353 34 D CA 0.199 54.236 54.000 0.061 0.000 0.839 34 D CB 1.596 42.468 40.800 0.120 0.000 1.396 34 D HN 0.669 nan 8.370 nan 0.000 0.479 35 A N 0.113 122.914 122.820 -0.032 0.000 2.245 35 A HA 0.284 4.647 4.320 0.073 0.000 0.279 35 A C -0.158 177.406 177.584 -0.034 0.000 1.290 35 A CA 0.221 52.233 52.037 -0.041 0.000 0.819 35 A CB -0.179 18.798 19.000 -0.039 0.000 1.173 35 A HN 0.462 nan 8.150 nan 0.000 0.508 36 D N 0.373 120.755 120.400 -0.030 0.000 2.304 36 D HA 0.274 4.958 4.640 0.073 0.000 0.250 36 D C 0.486 176.768 176.300 -0.031 0.000 1.107 36 D CA 1.221 55.204 54.000 -0.028 0.000 0.885 36 D CB 0.338 41.126 40.800 -0.019 0.000 1.192 36 D HN 0.742 nan 8.370 nan 0.000 0.436 37 N N 0.040 118.716 118.700 -0.040 0.000 2.738 37 N HA -0.233 4.551 4.740 0.073 0.000 0.249 37 N C -1.114 174.371 175.510 -0.042 0.000 1.047 37 N CA 0.635 53.661 53.050 -0.039 0.000 0.707 37 N CB -1.267 37.207 38.487 -0.022 0.000 0.937 37 N HN 0.211 nan 8.380 nan 0.000 0.545 38 S N -1.823 113.839 115.700 -0.064 0.000 2.601 38 S HA 0.397 4.911 4.470 0.073 0.000 0.271 38 S C -1.194 173.367 174.600 -0.066 0.000 1.305 38 S CA -0.891 57.277 58.200 -0.053 0.000 1.022 38 S CB 1.501 64.668 63.200 -0.055 0.000 0.940 38 S HN 0.048 nan 8.310 nan 0.000 0.525 39 P HA -0.290 nan 4.420 nan 0.000 0.222 39 P C 1.473 178.727 177.300 -0.077 0.000 1.157 39 P CA 2.385 65.455 63.100 -0.050 0.000 0.905 39 P CB -0.161 31.506 31.700 -0.054 0.000 0.792 40 A N -1.046 121.710 122.820 -0.107 0.000 1.969 40 A HA -0.180 4.184 4.320 0.073 0.000 0.218 40 A C 2.038 179.533 177.584 -0.149 0.000 1.169 40 A CA 1.615 53.580 52.037 -0.120 0.000 0.635 40 A CB -0.890 18.037 19.000 -0.123 0.000 0.810 40 A HN 0.181 nan 8.150 nan 0.000 0.445 41 K N -0.535 119.725 120.400 -0.234 0.000 2.296 41 K HA -0.030 4.333 4.320 0.073 0.000 0.200 41 K C 1.962 178.506 176.600 -0.093 0.000 1.048 41 K CA 0.821 56.893 56.287 -0.359 0.000 0.966 41 K CB -0.058 32.194 32.500 -0.414 0.000 0.754 41 K HN 0.564 nan 8.250 nan 0.000 0.466 42 Q N 0.529 120.286 119.800 -0.071 0.000 2.364 42 Q HA -0.089 4.294 4.340 0.073 0.000 0.209 42 Q C 1.353 177.353 176.000 0.001 0.000 0.977 42 Q CA 0.946 56.734 55.803 -0.025 0.000 0.885 42 Q CB 0.001 28.724 28.738 -0.024 0.000 0.941 42 Q HN 0.486 nan 8.270 nan 0.000 0.464 43 I N -4.135 116.439 120.570 0.007 0.000 3.856 43 I HA 0.331 4.545 4.170 0.073 0.000 0.330 43 I C 0.106 176.268 176.117 0.074 0.000 1.546 43 I CA -0.394 60.922 61.300 0.027 0.000 1.132 43 I CB 1.107 39.110 38.000 0.005 0.000 1.157 43 I HN -0.228 nan 8.210 nan 0.000 0.440 44 S N 2.083 117.859 115.700 0.126 0.000 2.389 44 S HA 0.652 5.165 4.470 0.073 0.000 0.201 44 S C 0.197 174.932 174.600 0.226 0.000 1.422 44 S CA -0.352 57.998 58.200 0.250 0.000 1.216 44 S CB 0.730 64.172 63.200 0.403 0.000 1.130 44 S HN 0.431 nan 8.310 nan 0.000 0.465 45 A N 4.440 127.355 122.820 0.159 0.000 3.037 45 A HA 0.549 4.913 4.320 0.073 0.000 0.272 45 A C 0.054 177.704 177.584 0.111 0.000 1.723 45 A CA -0.012 52.078 52.037 0.090 0.000 1.413 45 A CB -0.977 18.058 19.000 0.057 0.000 1.112 45 A HN 1.040 nan 8.150 nan 0.000 0.606 46 H N -2.158 116.859 119.070 -0.088 0.000 3.017 46 H HA 0.501 5.101 4.556 0.073 0.000 0.346 46 H C 0.094 175.302 175.328 -0.199 0.000 1.286 46 H CA -0.341 55.620 56.048 -0.146 0.000 1.120 46 H CB 0.799 30.456 29.762 -0.175 0.000 1.860 46 H HN 0.134 nan 8.280 nan 0.000 0.542 47 D N 1.126 121.498 120.400 -0.047 0.000 2.371 47 D HA -0.022 4.661 4.640 0.073 0.000 0.221 47 D C 1.647 177.910 176.300 -0.061 0.000 0.986 47 D CA 0.988 54.949 54.000 -0.064 0.000 0.899 47 D CB -0.524 40.269 40.800 -0.012 0.000 0.902 47 D HN 0.767 nan 8.370 nan 0.000 0.530 48 G N -0.411 108.384 108.800 -0.009 0.000 2.448 48 G HA2 -0.149 3.854 3.960 0.073 0.000 0.218 48 G HA3 -0.149 3.854 3.960 0.073 0.000 0.218 48 G C 0.893 175.764 174.900 -0.048 0.000 1.135 48 G CA 0.156 45.276 45.100 0.034 0.000 0.784 48 G HN 0.344 nan 8.290 nan 0.000 0.543 49 H N -0.726 118.278 119.070 -0.110 0.000 2.767 49 H HA 0.357 4.957 4.556 0.073 0.000 0.380 49 H C -0.263 175.045 175.328 -0.034 0.000 1.409 49 H CA -0.119 55.882 56.048 -0.079 0.000 1.463 49 H CB 0.862 30.537 29.762 -0.145 0.000 1.514 49 H HN -0.095 nan 8.280 nan 0.000 0.619 50 V N 1.192 121.190 119.914 0.140 0.000 2.588 50 V HA 0.141 4.305 4.120 0.073 0.000 0.304 50 V C -0.162 175.954 176.094 0.037 0.000 1.042 50 V CA -0.798 61.541 62.300 0.066 0.000 0.877 50 V CB 2.073 33.928 31.823 0.053 0.000 0.996 50 V HN 0.783 nan 8.190 nan 0.000 0.425 51 T N 3.822 118.384 114.554 0.013 0.000 2.728 51 T HA 0.724 5.117 4.350 0.073 0.000 0.296 51 T C 0.411 175.095 174.700 -0.028 0.000 0.940 51 T CA 0.165 62.259 62.100 -0.010 0.000 1.013 51 T CB 0.986 69.846 68.868 -0.014 0.000 0.912 51 T HN 1.195 nan 8.240 nan 0.000 0.484 52 G N 1.288 110.058 108.800 -0.051 0.000 2.341 52 G HA2 0.491 4.495 3.960 0.073 0.000 0.299 52 G HA3 0.491 4.495 3.960 0.073 0.000 0.299 52 G C -1.519 173.264 174.900 -0.195 0.000 1.274 52 G CA -0.720 44.324 45.100 -0.093 0.000 0.853 52 G HN 0.576 nan 8.290 nan 0.000 0.493 53 S N -0.606 114.937 115.700 -0.261 0.000 2.473 53 S HA 0.581 5.095 4.470 0.073 0.000 0.307 53 S C 0.540 174.920 174.600 -0.366 0.000 1.094 53 S CA -0.668 57.208 58.200 -0.540 0.000 1.070 53 S CB 0.383 63.317 63.200 -0.444 0.000 1.019 53 S HN 0.828 nan 8.310 nan 0.000 0.480 54 F N 2.596 122.544 119.950 -0.004 0.000 2.804 54 F HA 0.492 5.063 4.527 0.074 0.000 0.303 54 F C 1.457 177.258 175.800 0.002 0.000 1.154 54 F CA -0.341 57.658 58.000 -0.001 0.000 1.401 54 F CB -0.027 38.970 39.000 -0.006 0.000 1.106 54 F HN 0.265 nan 8.300 nan 0.000 0.568 55 K N 0.559 120.956 120.400 -0.004 0.000 2.399 55 K HA 0.194 4.557 4.320 0.073 0.000 0.196 55 K C 0.005 176.601 176.600 -0.007 0.000 1.103 55 K CA 0.264 56.571 56.287 0.033 0.000 0.986 55 K CB 0.226 32.681 32.500 -0.074 0.000 0.952 55 K HN 0.377 nan 8.250 nan 0.000 0.541 56 E N 0.891 121.060 120.200 -0.052 0.000 2.171 56 E HA 0.262 4.656 4.350 0.073 0.000 0.271 56 E C 0.428 177.020 176.600 -0.013 0.000 0.916 56 E CA -0.512 55.866 56.400 -0.036 0.000 0.774 56 E CB 2.159 31.819 29.700 -0.067 0.000 1.128 56 E HN -0.136 nan 8.360 nan 0.000 0.403 57 R N 2.349 122.847 120.500 -0.004 0.000 2.115 57 R HA -0.220 4.164 4.340 0.073 0.000 0.239 57 R C 2.034 178.332 176.300 -0.004 0.000 1.133 57 R CA 2.285 58.385 56.100 -0.000 0.000 0.935 57 R CB -0.180 30.117 30.300 -0.005 0.000 0.853 57 R HN 0.690 nan 8.270 nan 0.000 0.433 58 E N 0.823 121.016 120.200 -0.011 0.000 2.033 58 E HA -0.221 4.172 4.350 0.073 0.000 0.199 58 E C 1.813 178.410 176.600 -0.005 0.000 1.011 58 E CA 1.630 58.025 56.400 -0.010 0.000 0.815 58 E CB -0.869 28.823 29.700 -0.014 0.000 0.755 58 E HN 0.310 nan 8.360 nan 0.000 0.451 59 A N 1.985 124.799 122.820 -0.010 0.000 1.848 59 A HA -0.219 4.144 4.320 0.073 0.000 0.217 59 A C 2.808 180.400 177.584 0.014 0.000 1.220 59 A CA 3.036 55.071 52.037 -0.004 0.000 0.645 59 A CB -1.283 17.704 19.000 -0.022 0.000 0.842 59 A HN 0.190 nan 8.150 nan 0.000 0.451 60 V N 0.547 120.473 119.914 0.020 0.000 2.277 60 V HA -0.412 3.752 4.120 0.073 0.000 0.255 60 V C 2.653 178.763 176.094 0.026 0.000 1.074 60 V CA 2.684 65.005 62.300 0.035 0.000 1.058 60 V CB -1.096 30.751 31.823 0.040 0.000 0.656 60 V HN 0.589 nan 8.190 nan 0.000 0.449 61 R N -0.666 119.842 120.500 0.014 0.000 2.115 61 R HA -0.150 4.234 4.340 0.073 0.000 0.226 61 R C 2.352 178.660 176.300 0.014 0.000 1.100 61 R CA 1.383 57.489 56.100 0.010 0.000 0.980 61 R CB -0.348 29.952 30.300 0.001 0.000 0.875 61 R HN 0.621 nan 8.270 nan 0.000 0.445 62 Q N 1.072 120.881 119.800 0.014 0.000 1.993 62 Q HA -0.174 4.210 4.340 0.073 0.000 0.202 62 Q C 2.211 178.227 176.000 0.026 0.000 0.984 62 Q CA 1.398 57.211 55.803 0.017 0.000 0.837 62 Q CB -0.093 28.654 28.738 0.014 0.000 0.902 62 Q HN 0.192 nan 8.270 nan 0.000 0.423 63 L N 0.482 121.726 121.223 0.035 0.000 2.043 63 L HA -0.215 4.169 4.340 0.073 0.000 0.212 63 L C 2.212 179.108 176.870 0.045 0.000 1.075 63 L CA 2.209 57.077 54.840 0.048 0.000 0.752 63 L CB -0.609 41.487 42.059 0.061 0.000 0.891 63 L HN 0.284 nan 8.230 nan 0.000 0.432 64 A N -0.621 122.222 122.820 0.039 0.000 1.902 64 A HA -0.291 4.072 4.320 0.073 0.000 0.217 64 A C 2.370 179.972 177.584 0.030 0.000 1.181 64 A CA 1.948 54.007 52.037 0.037 0.000 0.623 64 A CB -0.658 18.361 19.000 0.033 0.000 0.818 64 A HN 0.479 nan 8.150 nan 0.000 0.443 65 K N -0.699 119.716 120.400 0.025 0.000 2.281 65 K HA -0.103 4.261 4.320 0.073 0.000 0.203 65 K C 1.182 177.793 176.600 0.020 0.000 1.046 65 K CA 1.794 58.093 56.287 0.019 0.000 0.938 65 K CB -0.250 32.259 32.500 0.016 0.000 0.737 65 K HN 0.415 nan 8.250 nan 0.000 0.458 66 T N -0.334 114.235 114.554 0.026 0.000 3.086 66 T HA 0.119 4.513 4.350 0.073 0.000 0.250 66 T C -0.032 174.683 174.700 0.025 0.000 1.074 66 T CA 0.336 62.451 62.100 0.026 0.000 0.988 66 T CB -0.409 68.481 68.868 0.036 0.000 0.988 66 T HN 0.462 nan 8.240 nan 0.000 0.530 67 C N -1.195 118.121 119.300 0.026 0.000 3.295 67 C HA 0.478 4.982 4.460 0.073 0.000 0.341 67 C C 0.577 175.581 174.990 0.023 0.000 1.418 67 C CA -1.148 57.883 59.018 0.022 0.000 1.240 67 C CB 1.009 28.769 27.740 0.033 0.000 1.562 67 C HN 0.061 nan 8.230 nan 0.000 0.457 68 D N 0.305 120.716 120.400 0.018 0.000 2.144 68 D HA 0.059 4.743 4.640 0.073 0.000 0.200 68 D C 0.573 176.889 176.300 0.027 0.000 0.978 68 D CA 1.796 55.807 54.000 0.020 0.000 0.833 68 D CB 0.192 40.999 40.800 0.011 0.000 0.961 68 D HN 0.574 nan 8.370 nan 0.000 0.470 69 V N 0.318 120.250 119.914 0.031 0.000 2.888 69 V HA 0.398 4.562 4.120 0.073 0.000 0.309 69 V C -0.220 175.901 176.094 0.045 0.000 1.114 69 V CA -1.030 61.291 62.300 0.036 0.000 0.940 69 V CB 2.767 34.603 31.823 0.023 0.000 1.021 69 V HN -0.304 nan 8.190 nan 0.000 0.426 70 V N 1.918 121.866 119.914 0.057 0.000 2.555 70 V HA 0.788 4.951 4.120 0.073 0.000 0.302 70 V C 0.059 176.195 176.094 0.071 0.000 1.038 70 V CA -0.101 62.237 62.300 0.064 0.000 0.887 70 V CB 1.980 33.843 31.823 0.066 0.000 0.991 70 V HN 1.060 nan 8.190 nan 0.000 0.434 71 T N 2.726 117.326 114.554 0.077 0.000 2.901 71 T HA 0.816 5.210 4.350 0.073 0.000 0.293 71 T C -0.856 173.875 174.700 0.051 0.000 1.084 71 T CA -0.063 62.093 62.100 0.094 0.000 1.008 71 T CB 1.789 70.773 68.868 0.193 0.000 1.170 71 T HN 1.018 nan 8.240 nan 0.000 0.509 72 A N 1.424 124.245 122.820 0.003 0.000 2.330 72 A HA 0.622 4.985 4.320 0.073 0.000 0.327 72 A C 0.584 178.088 177.584 -0.133 0.000 1.155 72 A CA -0.483 51.511 52.037 -0.072 0.000 0.803 72 A CB 1.227 20.169 19.000 -0.096 0.000 1.208 72 A HN 0.873 nan 8.150 nan 0.000 0.477 73 E N 1.279 121.386 120.200 -0.154 0.000 2.474 73 E HA 0.197 4.591 4.350 0.073 0.000 0.195 73 E C -0.420 176.045 176.600 -0.226 0.000 1.039 73 E CA 0.455 56.751 56.400 -0.173 0.000 0.881 73 E CB -0.064 29.549 29.700 -0.146 0.000 0.970 73 E HN 0.687 nan 8.360 nan 0.000 0.486 78 D N 2.950 123.407 120.400 0.094 0.000 2.398 78 D HA 0.225 4.909 4.640 0.073 0.000 0.250 78 D C 1.550 177.859 176.300 0.015 0.000 1.287 78 D CA 0.859 54.902 54.000 0.072 0.000 0.992 78 D CB 1.214 42.071 40.800 0.095 0.000 1.071 78 D HN 1.052 nan 8.370 nan 0.000 0.514 79 T N 0.974 115.481 114.554 -0.077 0.000 3.160 79 T HA -0.100 4.293 4.350 0.073 0.000 0.257 79 T C 1.594 176.158 174.700 -0.225 0.000 1.147 79 T CA 0.363 62.412 62.100 -0.085 0.000 1.064 79 T CB -0.213 68.623 68.868 -0.054 0.000 0.949 79 T HN 0.245 nan 8.240 nan 0.000 0.526 80 Y N 1.959 122.217 120.300 -0.069 0.000 2.206 80 Y HA 0.377 4.971 4.550 0.073 0.000 0.292 80 Y C 2.928 178.703 175.900 -0.209 0.000 1.123 80 Y CA 0.015 58.023 58.100 -0.153 0.000 1.142 80 Y CB -1.096 37.319 38.460 -0.074 0.000 1.006 80 Y HN 0.313 nan 8.280 nan 0.000 0.518 81 A N 0.074 122.928 122.820 0.057 0.000 1.858 81 A HA -0.157 4.206 4.320 0.073 0.000 0.216 81 A C 2.303 179.835 177.584 -0.085 0.000 1.190 81 A CA 1.673 53.704 52.037 -0.009 0.000 0.617 81 A CB -1.198 17.816 19.000 0.023 0.000 0.827 81 A HN 0.429 nan 8.150 nan 0.000 0.443 82 L N -0.674 120.493 121.223 -0.093 0.000 2.042 82 L HA -0.266 4.118 4.340 0.073 0.000 0.210 82 L C 2.597 179.256 176.870 -0.352 0.000 1.076 82 L CA 1.972 56.745 54.840 -0.112 0.000 0.749 82 L CB -0.627 41.433 42.059 0.002 0.000 0.893 82 L HN 0.655 nan 8.230 nan 0.000 0.432 83 E N 0.671 120.448 120.200 -0.705 0.000 2.068 83 E HA -0.328 4.066 4.350 0.073 0.000 0.207 83 E C 1.992 178.244 176.600 -0.579 0.000 1.032 83 E CA 2.180 57.771 56.400 -1.348 0.000 0.839 83 E CB -0.099 28.914 29.700 -1.144 0.000 0.758 83 E HN 0.464 nan 8.360 nan 0.000 0.457 84 E N -0.432 119.574 120.200 -0.323 0.000 2.086 84 E HA -0.234 4.160 4.350 0.073 0.000 0.200 84 E C 2.239 178.781 176.600 -0.096 0.000 1.012 84 E CA 1.869 58.174 56.400 -0.159 0.000 0.812 84 E CB -0.199 29.439 29.700 -0.102 0.000 0.743 84 E HN 0.463 nan 8.360 nan 0.000 0.453 85 V N -1.632 118.231 119.914 -0.084 0.000 3.306 85 V HA 0.160 4.323 4.120 0.073 0.000 0.264 85 V C 1.977 178.072 176.094 0.003 0.000 1.149 85 V CA 1.108 63.391 62.300 -0.028 0.000 1.143 85 V CB -0.148 31.669 31.823 -0.009 0.000 0.767 85 V HN 0.190 nan 8.190 nan 0.000 0.476 86 A N 0.588 123.405 122.820 -0.005 0.000 2.285 86 A HA -0.113 4.251 4.320 0.073 0.000 0.214 86 A C 2.287 179.926 177.584 0.091 0.000 1.188 86 A CA 1.966 54.059 52.037 0.093 0.000 0.707 86 A CB -0.789 18.327 19.000 0.193 0.000 0.771 86 A HN 0.644 nan 8.150 nan 0.000 0.488 87 S N -0.656 115.073 115.700 0.049 0.000 2.425 87 S HA -0.038 4.476 4.470 0.073 0.000 0.225 87 S C 1.507 176.131 174.600 0.040 0.000 1.024 87 S CA 1.095 59.323 58.200 0.046 0.000 0.951 87 S CB -0.005 63.211 63.200 0.028 0.000 0.796 87 S HN 0.960 nan 8.310 nan 0.000 0.498 88 E N 0.062 120.282 120.200 0.034 0.000 2.603 88 E HA 0.443 4.837 4.350 0.073 0.000 0.211 88 E C -0.339 176.281 176.600 0.034 0.000 0.995 88 E CA -0.178 56.240 56.400 0.029 0.000 0.990 88 E CB 0.823 30.535 29.700 0.020 0.000 1.036 88 E HN 0.077 nan 8.360 nan 0.000 0.475 89 V N 1.588 121.529 119.914 0.045 0.000 2.851 89 V HA 0.143 4.307 4.120 0.073 0.000 0.290 89 V C -1.530 174.604 176.094 0.067 0.000 1.330 89 V CA -1.081 61.248 62.300 0.049 0.000 0.944 89 V CB 1.931 33.781 31.823 0.045 0.000 1.090 89 V HN 0.133 nan 8.190 nan 0.000 0.436 90 K N 6.121 126.558 120.400 0.061 0.000 2.451 90 K HA 0.383 4.747 4.320 0.073 0.000 0.280 90 K C -0.561 176.086 176.600 0.079 0.000 1.020 90 K CA 0.362 56.691 56.287 0.069 0.000 1.008 90 K CB 0.699 33.229 32.500 0.051 0.000 0.917 90 K HN 0.580 nan 8.250 nan 0.000 0.478 91 I N 3.101 123.734 120.570 0.104 0.000 2.418 91 I HA 0.116 4.330 4.170 0.073 0.000 0.287 91 I C -0.090 176.085 176.117 0.096 0.000 1.008 91 I CA -0.425 60.944 61.300 0.115 0.000 1.104 91 I CB 1.539 39.646 38.000 0.179 0.000 1.264 91 I HN 0.349 nan 8.210 nan 0.000 0.438 92 E N 7.885 128.130 120.200 0.076 0.000 2.248 92 E HA 0.460 4.854 4.350 0.073 0.000 0.267 92 E C -2.509 174.131 176.600 0.066 0.000 0.877 92 E CA -1.752 54.689 56.400 0.068 0.000 0.759 92 E CB 2.250 31.977 29.700 0.046 0.000 1.182 92 E HN 0.193 nan 8.360 nan 0.000 0.418 93 P HA 0.021 nan 4.420 nan 0.000 0.318 93 P C 0.088 177.423 177.300 0.059 0.000 1.309 93 P CA -0.436 62.716 63.100 0.087 0.000 0.736 93 P CB 0.139 31.949 31.700 0.183 0.000 1.440 94 S N -0.150 115.576 115.700 0.043 0.000 2.566 94 S HA -0.030 4.483 4.470 0.073 0.000 0.280 94 S C 1.462 176.043 174.600 -0.032 0.000 1.343 94 S CA -0.486 57.684 58.200 -0.049 0.000 1.036 94 S CB -0.427 62.657 63.200 -0.193 0.000 0.866 94 S HN 0.660 nan 8.310 nan 0.000 0.526 95 W N 1.579 122.885 121.300 0.010 0.000 2.418 95 W HA -0.034 4.669 4.660 0.072 0.000 0.292 95 W C 1.701 178.200 176.519 -0.033 0.000 1.213 95 W CA 0.842 58.173 57.345 -0.024 0.000 1.283 95 W CB -1.303 28.142 29.460 -0.024 0.000 1.119 95 W HN 0.745 nan 8.180 nan 0.000 0.542 96 Q N 2.142 121.588 119.800 -0.590 0.000 2.119 96 Q HA -0.075 4.308 4.340 0.073 0.000 0.201 96 Q C 2.449 178.358 176.000 -0.151 0.000 0.972 96 Q CA 3.002 58.520 55.803 -0.475 0.000 0.847 96 Q CB -0.781 27.498 28.738 -0.765 0.000 0.903 96 Q HN 0.226 nan 8.270 nan 0.000 0.433 97 A N 0.207 122.969 122.820 -0.096 0.000 1.877 97 A HA -0.129 4.234 4.320 0.073 0.000 0.216 97 A C 2.122 179.718 177.584 0.019 0.000 1.186 97 A CA 1.597 53.692 52.037 0.098 0.000 0.620 97 A CB -0.756 18.348 19.000 0.175 0.000 0.822 97 A HN 0.468 nan 8.150 nan 0.000 0.443 98 I N -1.093 119.470 120.570 -0.012 0.000 2.315 98 I HA -0.213 4.001 4.170 0.073 0.000 0.248 98 I C 2.647 178.753 176.117 -0.019 0.000 1.117 98 I CA 1.492 62.769 61.300 -0.038 0.000 1.404 98 I CB -0.310 37.678 38.000 -0.019 0.000 1.071 98 I HN 0.337 nan 8.210 nan 0.000 0.419 99 R N 0.580 121.089 120.500 0.015 0.000 2.073 99 R HA -0.146 4.238 4.340 0.073 0.000 0.234 99 R C 2.293 178.598 176.300 0.009 0.000 1.134 99 R CA 2.075 58.175 56.100 0.001 0.000 0.952 99 R CB -0.247 30.077 30.300 0.040 0.000 0.850 99 R HN 0.252 nan 8.270 nan 0.000 0.433 100 T N 1.293 115.864 114.554 0.028 0.000 2.668 100 T HA -0.088 4.305 4.350 0.073 0.000 0.262 100 T C 1.859 176.603 174.700 0.073 0.000 1.045 100 T CA 1.676 63.811 62.100 0.058 0.000 1.152 100 T CB -0.217 68.698 68.868 0.078 0.000 0.864 100 T HN 0.193 nan 8.240 nan 0.000 0.419 101 I N 2.083 122.687 120.570 0.056 0.000 2.236 101 I HA -0.312 3.902 4.170 0.073 0.000 0.249 101 I C 2.798 178.902 176.117 -0.021 0.000 1.102 101 I CA 1.729 63.014 61.300 -0.025 0.000 1.365 101 I CB -0.701 37.181 38.000 -0.197 0.000 1.051 101 I HN 0.452 nan 8.210 nan 0.000 0.420 102 Q N 1.103 120.891 119.800 -0.020 0.000 2.437 102 Q HA -0.128 4.256 4.340 0.073 0.000 0.210 102 Q C 0.817 176.828 176.000 0.018 0.000 0.972 102 Q CA 0.907 56.704 55.803 -0.010 0.000 0.903 102 Q CB -0.204 28.522 28.738 -0.020 0.000 0.967 102 Q HN 0.443 nan 8.270 nan 0.000 0.486 103 N N 0.787 119.505 118.700 0.030 0.000 2.511 103 N HA 0.113 4.897 4.740 0.073 0.000 0.249 103 N C -0.299 175.225 175.510 0.025 0.000 0.971 103 N CA -0.192 52.884 53.050 0.043 0.000 0.938 103 N CB 1.497 40.020 38.487 0.059 0.000 1.131 103 N HN 0.084 nan 8.380 nan 0.000 0.505 104 K N 2.377 122.789 120.400 0.021 0.000 2.113 104 K HA -0.149 4.215 4.320 0.073 0.000 0.208 104 K C 1.463 177.945 176.600 -0.197 0.000 1.047 104 K CA 1.553 57.835 56.287 -0.007 0.000 0.928 104 K CB -0.120 32.455 32.500 0.124 0.000 0.716 104 K HN 0.533 nan 8.250 nan 0.000 0.446 105 F N 1.421 121.062 119.950 -0.515 0.000 2.146 105 F HA -0.165 4.405 4.527 0.072 0.000 0.298 105 F C 1.555 177.164 175.800 -0.317 0.000 1.096 105 F CA 1.728 59.270 58.000 -0.763 0.000 1.275 105 F CB -0.258 38.282 39.000 -0.768 0.000 1.008 105 F HN 0.115 nan 8.300 nan 0.000 0.480 106 N N -0.289 118.369 118.700 -0.071 0.000 2.084 106 N HA -0.262 4.521 4.740 0.073 0.000 0.190 106 N C 1.959 177.467 175.510 -0.003 0.000 1.030 106 N CA 1.178 54.224 53.050 -0.006 0.000 0.849 106 N CB -0.324 38.210 38.487 0.077 0.000 1.012 106 N HN 0.449 nan 8.380 nan 0.000 0.423 107 Q N 1.536 121.349 119.800 0.022 0.000 2.045 107 Q HA -0.222 4.161 4.340 0.073 0.000 0.206 107 Q C 1.739 177.795 176.000 0.094 0.000 0.991 107 Q CA 1.547 57.426 55.803 0.127 0.000 0.851 107 Q CB 0.108 28.898 28.738 0.087 0.000 0.911 107 Q HN 0.270 nan 8.270 nan 0.000 0.418 108 K N -0.023 120.349 120.400 -0.047 0.000 1.987 108 K HA -0.198 4.165 4.320 0.073 0.000 0.216 108 K C 1.993 178.557 176.600 -0.061 0.000 1.051 108 K CA 1.800 58.052 56.287 -0.058 0.000 0.942 108 K CB -0.160 32.244 32.500 -0.160 0.000 0.722 108 K HN 0.320 nan 8.250 nan 0.000 0.444 109 E N -0.053 120.027 120.200 -0.200 0.000 2.160 109 E HA -0.237 4.157 4.350 0.073 0.000 0.195 109 E C 2.046 178.650 176.600 0.007 0.000 0.991 109 E CA 1.029 57.362 56.400 -0.111 0.000 0.810 109 E CB -0.439 29.171 29.700 -0.149 0.000 0.742 109 E HN 0.494 nan 8.360 nan 0.000 0.466 110 H N 1.033 120.088 119.070 -0.026 0.000 2.321 110 H HA -0.032 4.568 4.556 0.072 0.000 0.300 110 H C 2.013 177.421 175.328 0.135 0.000 1.087 110 H CA 1.075 57.137 56.048 0.023 0.000 1.319 110 H CB 0.072 29.822 29.762 -0.019 0.000 1.379 110 H HN 0.110 nan 8.280 nan 0.000 0.501 111 L N 0.367 121.571 121.223 -0.031 0.000 2.554 111 L HA 0.010 4.394 4.340 0.073 0.000 0.226 111 L C 2.628 179.526 176.870 0.046 0.000 1.137 111 L CA 0.117 54.965 54.840 0.013 0.000 0.863 111 L CB -0.097 41.979 42.059 0.028 0.000 0.985 111 L HN 0.130 nan 8.230 nan 0.000 0.451 112 R N 0.534 121.027 120.500 -0.012 0.000 2.189 112 R HA -0.081 4.303 4.340 0.073 0.000 0.218 112 R C 1.837 178.078 176.300 -0.098 0.000 1.074 112 R CA 0.752 56.826 56.100 -0.044 0.000 0.991 112 R CB 0.022 30.288 30.300 -0.057 0.000 0.883 112 R HN 0.315 nan 8.270 nan 0.000 0.457 113 K N -0.704 119.596 120.400 -0.167 0.000 2.288 113 K HA -0.080 4.283 4.320 0.073 0.000 0.201 113 K C 1.008 177.246 176.600 -0.603 0.000 1.048 113 K CA 1.039 57.078 56.287 -0.414 0.000 0.956 113 K CB 0.127 32.273 32.500 -0.590 0.000 0.746 113 K HN 0.240 nan 8.250 nan 0.000 0.461 114 Y N -0.825 119.336 120.300 -0.231 0.000 2.457 114 Y HA 0.227 4.821 4.550 0.073 0.000 0.263 114 Y C 1.182 177.008 175.900 -0.123 0.000 1.164 114 Y CA -0.004 57.985 58.100 -0.185 0.000 1.274 114 Y CB 0.981 39.306 38.460 -0.226 0.000 1.097 114 Y HN 0.110 nan 8.280 nan 0.000 0.523 115 G N 0.918 109.717 108.800 -0.003 0.000 2.149 115 G HA2 -0.229 3.775 3.960 0.073 0.000 0.235 115 G HA3 -0.229 3.775 3.960 0.073 0.000 0.235 115 G C -0.359 174.545 174.900 0.007 0.000 1.018 115 G CA -0.401 44.692 45.100 -0.011 0.000 0.728 115 G HN 0.088 nan 8.290 nan 0.000 0.508 116 I N 1.871 122.451 120.570 0.017 0.000 2.416 116 I HA 0.295 4.509 4.170 0.073 0.000 0.288 116 I C -1.524 174.599 176.117 0.009 0.000 1.051 116 I CA -3.344 57.962 61.300 0.010 0.000 1.375 116 I CB 0.436 38.443 38.000 0.011 0.000 1.407 116 I HN -0.035 nan 8.210 nan 0.000 0.516 117 P HA 0.353 nan 4.420 nan 0.000 0.271 117 P C -0.672 176.648 177.300 0.034 0.000 1.220 117 P CA -0.108 63.004 63.100 0.021 0.000 0.768 117 P CB 0.993 32.709 31.700 0.027 0.000 0.848 118 M N 0.998 120.625 119.600 0.044 0.000 2.773 118 M HA 0.489 5.013 4.480 0.073 0.000 0.270 118 M C -0.469 175.880 176.300 0.081 0.000 1.238 118 M CA -1.105 54.238 55.300 0.073 0.000 0.832 118 M CB 2.186 34.825 32.600 0.065 0.000 1.672 118 M HN 0.200 nan 8.290 nan 0.000 0.480 119 A N 0.852 123.749 122.820 0.128 0.000 2.466 119 A HA 0.326 4.690 4.320 0.073 0.000 0.238 119 A C -0.145 177.479 177.584 0.067 0.000 1.074 119 A CA -0.083 52.024 52.037 0.117 0.000 0.774 119 A CB -0.024 19.068 19.000 0.152 0.000 1.015 119 A HN 0.759 nan 8.150 nan 0.000 0.498 120 E N 1.416 121.637 120.200 0.034 0.000 2.392 120 E HA 0.426 4.819 4.350 0.073 0.000 0.259 120 E C -0.042 176.596 176.600 0.063 0.000 1.108 120 E CA -0.036 56.338 56.400 -0.044 0.000 0.916 120 E CB 0.509 30.209 29.700 -0.000 0.000 0.989 120 E HN 0.871 nan 8.360 nan 0.000 0.432 121 H N -0.942 118.223 119.070 0.158 0.000 2.960 121 H HA 0.659 5.258 4.556 0.072 0.000 0.323 121 H C -0.953 174.525 175.328 0.250 0.000 1.326 121 H CA -1.359 54.835 56.048 0.244 0.000 1.124 121 H CB 1.532 31.555 29.762 0.434 0.000 1.853 121 H HN 0.217 nan 8.280 nan 0.000 0.536 122 R N 1.072 121.910 120.500 0.563 0.000 2.522 122 R HA 0.186 4.570 4.340 0.073 0.000 0.283 122 R C -0.968 175.577 176.300 0.408 0.000 1.074 122 R CA -0.688 55.655 56.100 0.406 0.000 0.925 122 R CB 1.867 32.297 30.300 0.217 0.000 1.205 122 R HN 0.885 nan 8.270 nan 0.000 0.436 123 E N 3.018 123.423 120.200 0.342 0.000 2.331 123 E HA 0.213 4.606 4.350 0.073 0.000 0.272 123 E C -0.645 175.958 176.600 0.005 0.000 1.036 123 E CA -0.615 55.799 56.400 0.023 0.000 0.864 123 E CB 0.755 30.212 29.700 -0.406 0.000 1.035 123 E HN 0.185 nan 8.360 nan 0.000 0.408 124 L N 5.161 126.376 121.223 -0.015 0.000 2.276 124 L HA 0.136 4.519 4.340 0.073 0.000 0.286 124 L C 0.687 177.529 176.870 -0.046 0.000 1.061 124 L CA 0.220 55.059 54.840 -0.002 0.000 0.807 124 L CB 1.289 43.363 42.059 0.024 0.000 1.177 124 L HN 0.587 nan 8.230 nan 0.000 0.429 125 V N 2.972 122.870 119.914 -0.026 0.000 3.523 125 V HA 0.104 4.267 4.120 0.073 0.000 0.255 125 V C 1.467 177.553 176.094 -0.012 0.000 1.226 125 V CA 0.772 63.054 62.300 -0.031 0.000 1.092 125 V CB 0.298 32.105 31.823 -0.027 0.000 0.817 125 V HN 0.889 nan 8.190 nan 0.000 0.458 126 E N -0.455 119.745 120.200 -0.000 0.000 2.330 126 E HA 0.111 4.505 4.350 0.073 0.000 0.200 126 E C 0.545 177.148 176.600 0.005 0.000 0.922 126 E CA 0.521 56.923 56.400 0.004 0.000 0.935 126 E CB -0.084 29.622 29.700 0.010 0.000 0.917 126 E HN 0.542 nan 8.360 nan 0.000 0.491 127 N N 0.584 119.290 118.700 0.009 0.000 2.829 127 N HA -0.135 4.649 4.740 0.073 0.000 0.250 127 N C -0.477 175.039 175.510 0.009 0.000 1.090 127 N CA 1.352 54.407 53.050 0.008 0.000 0.781 127 N CB -1.818 36.670 38.487 0.002 0.000 1.124 127 N HN 0.260 nan 8.380 nan 0.000 0.559 128 T N -1.012 113.551 114.554 0.015 0.000 2.913 128 T HA 0.396 4.790 4.350 0.073 0.000 0.287 128 T C -1.564 173.152 174.700 0.026 0.000 1.008 128 T CA -1.809 60.302 62.100 0.017 0.000 1.067 128 T CB 1.172 70.051 68.868 0.018 0.000 0.996 128 T HN -0.209 nan 8.240 nan 0.000 0.513 129 P HA 0.134 nan 4.420 nan 0.000 0.218 129 P C 1.253 178.579 177.300 0.044 0.000 1.152 129 P CA 0.878 64.000 63.100 0.036 0.000 0.826 129 P CB -0.099 31.617 31.700 0.026 0.000 0.790 130 A N 0.910 123.751 122.820 0.035 0.000 1.851 130 A HA -0.264 4.100 4.320 0.073 0.000 0.216 130 A C 2.332 179.941 177.584 0.042 0.000 1.195 130 A CA 2.215 54.274 52.037 0.036 0.000 0.622 130 A CB -1.415 17.602 19.000 0.028 0.000 0.831 130 A HN 0.334 nan 8.150 nan 0.000 0.444 131 E N -0.102 120.120 120.200 0.038 0.000 2.023 131 E HA -0.214 4.180 4.350 0.073 0.000 0.196 131 E C 2.050 178.682 176.600 0.054 0.000 1.003 131 E CA 1.323 57.748 56.400 0.042 0.000 0.809 131 E CB -0.631 29.090 29.700 0.035 0.000 0.755 131 E HN 0.468 nan 8.360 nan 0.000 0.449 132 L N 0.991 122.250 121.223 0.059 0.000 1.997 132 L HA -0.361 4.023 4.340 0.073 0.000 0.227 132 L C 2.815 179.742 176.870 0.094 0.000 1.087 132 L CA 2.236 57.122 54.840 0.077 0.000 0.797 132 L CB -0.866 41.245 42.059 0.087 0.000 0.902 132 L HN 0.470 nan 8.230 nan 0.000 0.441 133 A N -0.710 122.174 122.820 0.107 0.000 1.954 133 A HA -0.335 4.029 4.320 0.073 0.000 0.222 133 A C 2.250 179.898 177.584 0.107 0.000 1.199 133 A CA 2.380 54.497 52.037 0.133 0.000 0.657 133 A CB -0.631 18.430 19.000 0.101 0.000 0.823 133 A HN 0.386 nan 8.150 nan 0.000 0.463 134 K N -0.409 120.035 120.400 0.073 0.000 1.991 134 K HA -0.100 4.264 4.320 0.073 0.000 0.212 134 K C 2.043 178.667 176.600 0.041 0.000 1.049 134 K CA 1.564 57.885 56.287 0.056 0.000 0.932 134 K CB -1.187 31.343 32.500 0.049 0.000 0.717 134 K HN 0.292 nan 8.250 nan 0.000 0.441 135 V N 0.652 120.588 119.914 0.038 0.000 2.278 135 V HA -0.283 3.881 4.120 0.073 0.000 0.251 135 V C 2.395 178.458 176.094 -0.052 0.000 1.062 135 V CA 2.333 64.645 62.300 0.019 0.000 1.038 135 V CB -1.126 30.717 31.823 0.033 0.000 0.646 135 V HN 0.546 nan 8.190 nan 0.000 0.447 136 G N -1.470 107.269 108.800 -0.102 0.000 2.475 136 G HA2 -0.287 3.717 3.960 0.073 0.000 0.220 136 G HA3 -0.287 3.717 3.960 0.073 0.000 0.220 136 G C 1.524 176.274 174.900 -0.250 0.000 1.125 136 G CA 1.004 45.856 45.100 -0.413 0.000 0.755 136 G HN 0.573 nan 8.290 nan 0.000 0.565 137 E N -0.186 119.992 120.200 -0.036 0.000 2.047 137 E HA -0.113 4.281 4.350 0.073 0.000 0.191 137 E C 2.713 179.309 176.600 -0.008 0.000 0.987 137 E CA 0.913 57.322 56.400 0.015 0.000 0.799 137 E CB -0.001 29.727 29.700 0.046 0.000 0.752 137 E HN 0.575 nan 8.360 nan 0.000 0.449 138 Q N 0.065 119.859 119.800 -0.009 0.000 2.020 138 Q HA -0.090 4.294 4.340 0.073 0.000 0.198 138 Q C 2.331 178.323 176.000 -0.013 0.000 0.974 138 Q CA 1.080 56.884 55.803 0.002 0.000 0.829 138 Q CB 0.007 28.756 28.738 0.019 0.000 0.894 138 Q HN 0.268 nan 8.270 nan 0.000 0.433 139 L N -0.472 120.727 121.223 -0.041 0.000 2.240 139 L HA 0.144 4.528 4.340 0.073 0.000 0.211 139 L C 0.982 177.805 176.870 -0.079 0.000 1.106 139 L CA 0.395 55.211 54.840 -0.039 0.000 0.793 139 L CB -0.545 41.505 42.059 -0.014 0.000 0.927 139 L HN 0.340 nan 8.230 nan 0.000 0.446 140 G N -1.026 107.652 108.800 -0.203 0.000 2.712 140 G HA2 -0.220 3.784 3.960 0.073 0.000 0.686 140 G HA3 -0.220 3.784 3.960 0.073 0.000 0.686 140 G C -1.124 173.548 174.900 -0.379 0.000 1.321 140 G CA -0.842 44.138 45.100 -0.201 0.000 0.813 140 G HN -0.013 nan 8.290 nan 0.000 0.599 141 Y N 0.961 121.266 120.300 0.008 0.000 2.496 141 Y HA 0.694 5.287 4.550 0.071 0.000 0.331 141 Y C -0.811 175.016 175.900 -0.123 0.000 1.140 141 Y CA -1.355 56.709 58.100 -0.060 0.000 1.166 141 Y CB 1.270 39.686 38.460 -0.073 0.000 1.249 141 Y HN 0.643 nan 8.280 nan 0.000 0.479 142 P HA 0.366 nan 4.420 nan 0.000 0.274 142 P C -1.192 176.008 177.300 -0.166 0.000 1.256 142 P CA -0.296 62.651 63.100 -0.254 0.000 0.795 142 P CB 1.233 32.418 31.700 -0.857 0.000 1.038 143 L N -2.716 118.524 121.223 0.029 0.000 2.491 143 L HA 0.627 5.010 4.340 0.073 0.000 0.254 143 L C -0.997 176.118 176.870 0.408 0.000 1.048 143 L CA -1.301 53.723 54.840 0.307 0.000 0.855 143 L CB 1.807 43.926 42.059 0.100 0.000 1.466 143 L HN 0.115 nan 8.230 nan 0.000 0.409 144 M N 2.590 122.395 119.600 0.342 0.000 2.088 144 M HA 0.435 4.959 4.480 0.073 0.000 0.346 144 M C -0.892 175.448 176.300 0.067 0.000 1.111 144 M CA -1.029 54.394 55.300 0.205 0.000 1.017 144 M CB 0.884 33.518 32.600 0.057 0.000 1.568 144 M HN 0.528 nan 8.290 nan 0.000 0.445 145 L N 7.155 128.449 121.223 0.117 0.000 2.260 145 L HA 0.457 4.840 4.340 0.073 0.000 0.289 145 L C -0.554 176.314 176.870 -0.004 0.000 1.057 145 L CA 0.241 55.121 54.840 0.067 0.000 0.811 145 L CB 0.062 42.237 42.059 0.194 0.000 1.184 145 L HN 0.519 nan 8.230 nan 0.000 0.429 146 K N 3.397 123.679 120.400 -0.197 0.000 2.371 146 K HA 0.511 4.875 4.320 0.073 0.000 0.251 146 K C -0.535 176.071 176.600 0.010 0.000 0.934 146 K CA -0.705 55.483 56.287 -0.164 0.000 0.798 146 K CB 1.555 33.833 32.500 -0.370 0.000 1.204 146 K HN 0.451 nan 8.250 nan 0.000 0.427 147 S N 1.774 117.542 115.700 0.113 0.000 2.548 147 S HA 0.116 4.630 4.470 0.073 0.000 0.277 147 S C 1.109 175.875 174.600 0.277 0.000 1.315 147 S CA -0.572 57.727 58.200 0.165 0.000 1.050 147 S CB 1.117 64.385 63.200 0.113 0.000 0.918 147 S HN 0.444 nan 8.310 nan 0.000 0.497 148 K N 0.998 121.553 120.400 0.258 0.000 2.097 148 K HA -0.041 4.323 4.320 0.073 0.000 0.205 148 K C 0.981 177.661 176.600 0.133 0.000 1.050 148 K CA 1.118 57.529 56.287 0.206 0.000 0.938 148 K CB -0.100 32.460 32.500 0.101 0.000 0.718 148 K HN 0.822 nan 8.250 nan 0.000 0.442 149 T N -1.854 112.764 114.554 0.106 0.000 2.858 149 T HA 0.475 4.869 4.350 0.073 0.000 0.285 149 T C 0.158 174.900 174.700 0.070 0.000 1.052 149 T CA -1.091 61.056 62.100 0.077 0.000 1.009 149 T CB 1.673 70.578 68.868 0.062 0.000 1.241 149 T HN 0.027 nan 8.240 nan 0.000 0.542 157 N N 0.041 118.815 118.700 0.122 0.000 2.240 157 N HA 0.736 5.520 4.740 0.073 0.000 0.302 157 N C -2.053 173.607 175.510 0.251 0.000 1.106 157 N CA -0.423 52.713 53.050 0.143 0.000 0.778 157 N CB 2.325 40.880 38.487 0.113 0.000 1.431 157 N HN 0.042 nan 8.380 nan 0.000 0.479 158 F N 0.827 120.813 119.950 0.060 0.000 2.585 158 F HA 0.342 4.915 4.527 0.077 0.000 0.319 158 F C -0.090 175.777 175.800 0.113 0.000 1.165 158 F CA -0.887 57.158 58.000 0.076 0.000 0.949 158 F CB 1.355 40.389 39.000 0.058 0.000 1.218 158 F HN 0.282 nan 8.300 nan 0.000 0.453 159 R N 5.825 126.208 120.500 -0.196 0.000 2.248 159 R HA 0.520 4.904 4.340 0.073 0.000 0.328 159 R C -1.673 174.421 176.300 -0.344 0.000 1.067 159 R CA -0.141 55.905 56.100 -0.090 0.000 0.924 159 R CB 0.610 30.894 30.300 -0.027 0.000 1.013 159 R HN 0.498 nan 8.270 nan 0.000 0.454 160 V N 6.305 126.190 119.914 -0.049 0.000 2.277 160 V HA 0.099 4.263 4.120 0.073 0.000 0.269 160 V C 0.669 176.816 176.094 0.088 0.000 1.036 160 V CA -0.825 61.516 62.300 0.068 0.000 0.821 160 V CB 0.892 32.886 31.823 0.284 0.000 1.052 160 V HN 0.790 nan 8.190 nan 0.000 0.462 161 N N 2.665 121.324 118.700 -0.069 0.000 2.166 161 N HA -0.085 4.699 4.740 0.073 0.000 0.186 161 N C 0.857 176.265 175.510 -0.171 0.000 1.019 161 N CA 1.390 54.362 53.050 -0.130 0.000 0.856 161 N CB 0.117 38.496 38.487 -0.180 0.000 0.993 161 N HN 0.863 nan 8.380 nan 0.000 0.426 162 S N -2.556 112.900 115.700 -0.407 0.000 2.636 162 S HA 0.212 4.726 4.470 0.073 0.000 0.266 162 S C 0.550 174.563 174.600 -0.979 0.000 1.147 162 S CA -0.718 56.839 58.200 -1.072 0.000 0.815 162 S CB 1.717 64.614 63.200 -0.506 0.000 1.119 162 S HN -0.007 nan 8.310 nan 0.000 0.470 163 Q N 0.980 120.212 119.800 -0.946 0.000 2.045 163 Q HA -0.281 4.103 4.340 0.073 0.000 0.215 163 Q C 1.260 177.192 176.000 -0.114 0.000 1.026 163 Q CA 3.094 58.706 55.803 -0.319 0.000 0.885 163 Q CB -0.624 28.026 28.738 -0.147 0.000 0.984 163 Q HN 0.793 nan 8.270 nan 0.000 0.414 164 D N -0.129 120.202 120.400 -0.115 0.000 2.265 164 D HA -0.167 4.516 4.640 0.073 0.000 0.208 164 D C 0.910 177.213 176.300 0.005 0.000 0.977 164 D CA 1.170 55.143 54.000 -0.044 0.000 0.871 164 D CB -0.299 40.468 40.800 -0.055 0.000 0.925 164 D HN 0.480 nan 8.370 nan 0.000 0.485 165 D N 0.679 121.086 120.400 0.013 0.000 2.363 165 D HA 0.008 4.692 4.640 0.073 0.000 0.220 165 D C 2.239 178.662 176.300 0.205 0.000 0.994 165 D CA -0.051 54.021 54.000 0.120 0.000 0.890 165 D CB 0.293 41.158 40.800 0.108 0.000 0.906 165 D HN 0.315 nan 8.370 nan 0.000 0.530 166 I N 1.545 122.194 120.570 0.131 0.000 2.118 166 I HA -0.254 3.960 4.170 0.073 0.000 0.241 166 I C -0.575 175.580 176.117 0.063 0.000 1.070 166 I CA 1.466 62.844 61.300 0.129 0.000 1.327 166 I CB -1.400 36.667 38.000 0.111 0.000 1.034 166 I HN -0.020 nan 8.210 nan 0.000 0.405 167 P HA -0.265 nan 4.420 nan 0.000 0.213 167 P C 1.349 178.618 177.300 -0.052 0.000 1.176 167 P CA 1.734 64.833 63.100 -0.001 0.000 0.919 167 P CB -0.171 31.534 31.700 0.009 0.000 0.791 168 E N -0.474 119.705 120.200 -0.035 0.000 2.472 168 E HA -0.120 4.273 4.350 0.073 0.000 0.200 168 E C 1.541 177.834 176.600 -0.512 0.000 1.046 168 E CA 0.831 57.151 56.400 -0.132 0.000 0.871 168 E CB -0.372 29.338 29.700 0.018 0.000 0.806 168 E HN 0.121 nan 8.360 nan 0.000 0.533 169 A N 0.852 123.412 122.820 -0.433 0.000 1.935 169 A HA 0.052 4.415 4.320 0.073 0.000 0.214 169 A C 2.088 179.390 177.584 -0.470 0.000 1.178 169 A CA 0.373 51.892 52.037 -0.863 0.000 0.640 169 A CB -0.240 18.816 19.000 0.092 0.000 0.825 169 A HN 0.292 nan 8.150 nan 0.000 0.447 170 L N -0.115 120.980 121.223 -0.213 0.000 2.313 170 L HA -0.077 4.306 4.340 0.073 0.000 0.214 170 L C 2.457 179.250 176.870 -0.128 0.000 1.119 170 L CA 1.036 55.803 54.840 -0.121 0.000 0.809 170 L CB -0.334 41.695 42.059 -0.051 0.000 0.933 170 L HN 0.553 nan 8.230 nan 0.000 0.449 171 E N 1.624 121.724 120.200 -0.168 0.000 1.993 171 E HA -0.281 4.113 4.350 0.073 0.000 0.198 171 E C 2.157 178.661 176.600 -0.160 0.000 0.999 171 E CA 1.435 57.753 56.400 -0.137 0.000 0.850 171 E CB -0.231 29.380 29.700 -0.148 0.000 0.796 171 E HN 0.218 nan 8.360 nan 0.000 0.482 172 A N 1.337 124.003 122.820 -0.257 0.000 1.941 172 A HA -0.229 4.135 4.320 0.073 0.000 0.233 172 A C 1.916 179.422 177.584 -0.129 0.000 1.649 172 A CA 2.413 54.303 52.037 -0.245 0.000 0.726 172 A CB -1.059 17.647 19.000 -0.490 0.000 0.843 172 A HN 0.420 nan 8.150 nan 0.000 0.511 173 L N 0.388 121.537 121.223 -0.124 0.000 2.599 173 L HA 0.290 4.673 4.340 0.073 0.000 0.241 173 L C -0.399 176.448 176.870 -0.038 0.000 1.207 173 L CA -0.877 53.937 54.840 -0.045 0.000 0.987 173 L CB 0.692 42.739 42.059 -0.019 0.000 1.318 173 L HN 0.300 nan 8.230 nan 0.000 0.458 174 K N -1.723 118.656 120.400 -0.036 0.000 2.419 174 K HA 0.496 4.860 4.320 0.073 0.000 0.246 174 K C 0.471 177.066 176.600 -0.008 0.000 1.037 174 K CA -0.767 55.505 56.287 -0.026 0.000 0.982 174 K CB 0.411 32.893 32.500 -0.030 0.000 1.283 174 K HN 0.058 nan 8.250 nan 0.000 0.500 175 D N -1.466 118.931 120.400 -0.004 0.000 2.463 175 D HA -0.227 4.457 4.640 0.073 0.000 0.165 175 D C -0.531 175.775 176.300 0.010 0.000 1.471 175 D CA 2.270 56.272 54.000 0.004 0.000 1.333 175 D CB -0.550 40.253 40.800 0.006 0.000 1.227 175 D HN 0.771 nan 8.370 nan 0.000 0.427 176 R N 0.793 121.301 120.500 0.014 0.000 2.536 176 R HA 0.637 5.020 4.340 0.073 0.000 0.279 176 R C -2.612 173.704 176.300 0.025 0.000 1.001 176 R CA -1.616 54.499 56.100 0.025 0.000 1.027 176 R CB 0.522 30.843 30.300 0.035 0.000 1.096 176 R HN 0.021 nan 8.270 nan 0.000 0.502 177 P HA 0.173 nan 4.420 nan 0.000 0.276 177 P C -0.942 176.392 177.300 0.057 0.000 1.243 177 P CA -0.144 62.968 63.100 0.020 0.000 0.768 177 P CB 0.924 32.629 31.700 0.009 0.000 0.856 178 L N 3.982 125.238 121.223 0.054 0.000 2.309 178 L HA 0.637 5.021 4.340 0.073 0.000 0.261 178 L C -0.719 176.249 176.870 0.163 0.000 1.021 178 L CA -1.095 53.816 54.840 0.117 0.000 0.823 178 L CB 1.887 43.983 42.059 0.062 0.000 1.366 178 L HN 0.418 nan 8.230 nan 0.000 0.423 179 Y N 0.420 120.721 120.300 0.001 0.000 2.513 179 Y HA 0.843 5.437 4.550 0.074 0.000 0.340 179 Y C -1.045 174.917 175.900 0.104 0.000 1.055 179 Y CA -1.614 56.504 58.100 0.029 0.000 1.020 179 Y CB 1.121 39.618 38.460 0.061 0.000 1.301 179 Y HN 0.521 nan 8.280 nan 0.000 0.453 180 A N 2.814 125.652 122.820 0.031 0.000 2.292 180 A HA 0.638 5.001 4.320 0.073 0.000 0.319 180 A C -0.700 176.904 177.584 0.033 0.000 1.206 180 A CA -0.629 51.392 52.037 -0.027 0.000 0.835 180 A CB 0.864 19.898 19.000 0.057 0.000 1.164 180 A HN 0.839 nan 8.150 nan 0.000 0.505 181 E N 1.660 121.842 120.200 -0.029 0.000 2.195 181 E HA 0.404 4.797 4.350 0.073 0.000 0.271 181 E C -0.224 176.450 176.600 0.122 0.000 0.923 181 E CA -0.719 55.738 56.400 0.095 0.000 0.790 181 E CB 1.046 30.771 29.700 0.042 0.000 1.155 181 E HN 0.609 nan 8.360 nan 0.000 0.402 182 K N 3.781 124.263 120.400 0.137 0.000 2.436 182 K HA -0.039 4.325 4.320 0.073 0.000 0.275 182 K C -0.465 176.230 176.600 0.158 0.000 0.999 182 K CA -0.396 55.976 56.287 0.142 0.000 0.980 182 K CB 0.485 33.054 32.500 0.116 0.000 0.919 182 K HN 0.520 nan 8.250 nan 0.000 0.484 183 W N 2.751 124.014 121.300 -0.061 0.000 2.231 183 W HA 0.083 4.780 4.660 0.063 0.000 0.341 183 W C -0.532 175.854 176.519 -0.222 0.000 1.298 183 W CA -0.259 56.974 57.345 -0.188 0.000 1.266 183 W CB 0.518 29.773 29.460 -0.340 0.000 1.172 183 W HN 0.647 nan 8.180 nan 0.000 0.568 184 A N 6.382 128.547 122.820 -1.090 0.000 2.256 184 A HA 0.323 4.687 4.320 0.073 0.000 0.317 184 A C -1.553 175.553 177.584 -0.795 0.000 1.318 184 A CA -0.524 51.085 52.037 -0.713 0.000 0.894 184 A CB 0.168 18.540 19.000 -1.047 0.000 1.165 184 A HN 0.563 nan 8.150 nan 0.000 0.525 185 Y N 3.253 123.467 120.300 -0.143 0.000 2.636 185 Y HA 0.294 4.887 4.550 0.071 0.000 0.334 185 Y C 0.135 175.955 175.900 -0.132 0.000 1.286 185 Y CA -0.139 57.912 58.100 -0.082 0.000 1.688 185 Y CB -0.552 37.927 38.460 0.032 0.000 1.662 185 Y HN 0.620 nan 8.280 nan 0.000 0.465 186 F N 0.539 120.383 119.950 -0.177 0.000 2.394 186 F HA 0.433 4.986 4.527 0.042 0.000 0.340 186 F C 0.845 176.642 175.800 -0.006 0.000 1.105 186 F CA -1.191 56.740 58.000 -0.116 0.000 1.124 186 F CB 1.170 39.995 39.000 -0.292 0.000 1.145 186 F HN 0.242 nan 8.300 nan 0.000 0.505 187 K N 3.308 123.851 120.400 0.237 0.000 2.379 187 K HA 0.319 4.683 4.320 0.073 0.000 0.194 187 K C -0.123 176.631 176.600 0.257 0.000 1.031 187 K CA 0.187 56.573 56.287 0.166 0.000 1.037 187 K CB 0.556 33.119 32.500 0.106 0.000 0.824 187 K HN 0.860 nan 8.250 nan 0.000 0.516 188 M N 1.340 121.165 119.600 0.374 0.000 2.471 188 M HA 0.218 4.741 4.480 0.073 0.000 0.284 188 M C -2.050 174.352 176.300 0.170 0.000 1.203 188 M CA -0.397 55.058 55.300 0.258 0.000 0.915 188 M CB 2.787 35.463 32.600 0.126 0.000 1.734 188 M HN 0.017 nan 8.290 nan 0.000 0.485 189 E N 4.124 124.354 120.200 0.050 0.000 2.151 189 E HA 0.597 4.991 4.350 0.073 0.000 0.275 189 E C -1.463 175.104 176.600 -0.054 0.000 0.936 189 E CA -0.538 55.801 56.400 -0.100 0.000 0.777 189 E CB 1.984 31.564 29.700 -0.201 0.000 1.108 189 E HN 0.504 nan 8.360 nan 0.000 0.401 190 L N 1.694 122.863 121.223 -0.090 0.000 2.333 190 L HA 0.814 5.198 4.340 0.073 0.000 0.269 190 L C -0.327 176.484 176.870 -0.098 0.000 1.010 190 L CA -0.928 53.872 54.840 -0.067 0.000 0.818 190 L CB 1.804 43.834 42.059 -0.048 0.000 1.306 190 L HN 0.542 nan 8.230 nan 0.000 0.430 191 A N 1.877 124.662 122.820 -0.059 0.000 2.475 191 A HA 0.886 5.250 4.320 0.073 0.000 0.301 191 A C -1.364 176.202 177.584 -0.030 0.000 1.059 191 A CA -0.533 51.464 52.037 -0.067 0.000 0.710 191 A CB 2.094 21.079 19.000 -0.024 0.000 1.288 191 A HN 0.365 nan 8.150 nan 0.000 0.408 192 V N 2.944 122.835 119.914 -0.039 0.000 2.760 192 V HA 0.388 4.552 4.120 0.073 0.000 0.309 192 V C -0.935 175.168 176.094 0.015 0.000 1.077 192 V CA -0.555 61.756 62.300 0.017 0.000 0.910 192 V CB 1.857 33.690 31.823 0.016 0.000 1.008 192 V HN 0.758 nan 8.190 nan 0.000 0.424 193 I N 4.954 125.578 120.570 0.090 0.000 2.315 193 I HA 0.426 4.640 4.170 0.073 0.000 0.291 193 I C -0.041 176.200 176.117 0.207 0.000 1.006 193 I CA -0.219 61.131 61.300 0.083 0.000 1.265 193 I CB 1.548 39.516 38.000 -0.054 0.000 1.387 193 I HN 0.241 nan 8.210 nan 0.000 0.475 194 V N 7.306 127.301 119.914 0.135 0.000 2.513 194 V HA 0.480 4.644 4.120 0.073 0.000 0.299 194 V C -0.020 176.176 176.094 0.171 0.000 1.035 194 V CA -0.748 61.625 62.300 0.123 0.000 0.889 194 V CB 2.386 34.228 31.823 0.030 0.000 0.988 194 V HN 0.419 nan 8.190 nan 0.000 0.440 195 V N 3.890 123.873 119.914 0.116 0.000 2.378 195 V HA 0.498 4.662 4.120 0.073 0.000 0.288 195 V C -0.158 175.974 176.094 0.063 0.000 1.016 195 V CA -0.846 61.525 62.300 0.118 0.000 0.840 195 V CB 1.391 33.258 31.823 0.073 0.000 0.994 195 V HN 0.820 nan 8.190 nan 0.000 0.431 196 K N 3.439 123.905 120.400 0.111 0.000 2.339 196 K HA 0.589 4.953 4.320 0.073 0.000 0.264 196 K C 0.107 176.746 176.600 0.065 0.000 0.986 196 K CA -0.289 56.027 56.287 0.048 0.000 0.866 196 K CB 1.585 34.100 32.500 0.025 0.000 1.103 196 K HN 0.945 nan 8.250 nan 0.000 0.441 197 T N -0.293 114.275 114.554 0.023 0.000 2.923 197 T HA 0.207 4.600 4.350 0.073 0.000 0.281 197 T C 1.276 175.981 174.700 0.008 0.000 0.995 197 T CA -0.805 61.303 62.100 0.014 0.000 0.985 197 T CB 1.443 70.309 68.868 -0.004 0.000 1.114 197 T HN 0.404 nan 8.240 nan 0.000 0.548 198 K N 0.330 120.734 120.400 0.006 0.000 2.089 198 K HA -0.196 4.168 4.320 0.073 0.000 0.210 198 K C 1.224 177.822 176.600 -0.004 0.000 1.048 198 K CA 2.119 58.408 56.287 0.004 0.000 0.926 198 K CB -0.653 31.849 32.500 0.003 0.000 0.714 198 K HN 0.663 nan 8.250 nan 0.000 0.448 199 D N -0.320 120.074 120.400 -0.009 0.000 2.262 199 D HA 0.064 4.748 4.640 0.073 0.000 0.212 199 D C 0.338 176.625 176.300 -0.022 0.000 0.964 199 D CA 0.588 54.579 54.000 -0.015 0.000 0.875 199 D CB 0.573 41.363 40.800 -0.017 0.000 0.996 199 D HN 0.274 nan 8.370 nan 0.000 0.497 200 E N -0.829 119.357 120.200 -0.025 0.000 2.456 200 E HA 0.471 4.864 4.350 0.073 0.000 0.276 200 E C -1.375 175.202 176.600 -0.038 0.000 0.981 200 E CA -0.758 55.622 56.400 -0.033 0.000 0.814 200 E CB 3.267 32.946 29.700 -0.035 0.000 1.382 200 E HN -0.333 nan 8.360 nan 0.000 0.459 201 V N 2.510 122.395 119.914 -0.048 0.000 2.376 201 V HA 0.431 4.595 4.120 0.073 0.000 0.287 201 V C -0.479 175.582 176.094 -0.054 0.000 1.015 201 V CA -0.542 61.724 62.300 -0.058 0.000 0.834 201 V CB 0.705 32.478 31.823 -0.084 0.000 1.001 201 V HN 0.413 nan 8.190 nan 0.000 0.428 202 L N 3.408 124.598 121.223 -0.054 0.000 2.279 202 L HA 1.005 5.388 4.340 0.073 0.000 0.262 202 L C 0.068 176.898 176.870 -0.066 0.000 1.019 202 L CA -0.605 54.192 54.840 -0.073 0.000 0.823 202 L CB 2.233 44.232 42.059 -0.100 0.000 1.358 202 L HN 0.716 nan 8.230 nan 0.000 0.432 203 S N -1.375 114.272 115.700 -0.089 0.000 2.588 203 S HA 0.651 5.164 4.470 0.073 0.000 0.269 203 S C -1.405 173.149 174.600 -0.076 0.000 1.157 203 S CA -0.760 57.420 58.200 -0.032 0.000 0.824 203 S CB 1.215 64.424 63.200 0.015 0.000 1.126 203 S HN 0.387 nan 8.310 nan 0.000 0.464 204 Y N 0.756 121.071 120.300 0.025 0.000 2.418 204 Y HA 0.617 5.212 4.550 0.074 0.000 0.327 204 Y C -2.105 173.835 175.900 0.067 0.000 1.309 204 Y CA -2.057 56.080 58.100 0.062 0.000 1.423 204 Y CB 0.264 38.787 38.460 0.105 0.000 1.423 204 Y HN 0.478 nan 8.280 nan 0.000 0.532 205 P HA 0.095 nan 4.420 nan 0.000 0.273 205 P C -0.828 176.545 177.300 0.121 0.000 1.250 205 P CA -0.343 62.850 63.100 0.155 0.000 0.793 205 P CB 0.318 32.093 31.700 0.125 0.000 1.011 206 T N 0.376 114.964 114.554 0.056 0.000 2.884 206 T HA 0.381 4.774 4.350 0.073 0.000 0.298 206 T C 0.365 175.060 174.700 -0.008 0.000 0.998 206 T CA -0.237 61.878 62.100 0.024 0.000 1.124 206 T CB -0.021 68.853 68.868 0.010 0.000 0.931 206 T HN 0.312 nan 8.240 nan 0.000 0.531 207 V N 0.492 120.391 119.914 -0.025 0.000 3.158 207 V HA 0.764 4.927 4.120 0.073 0.000 0.315 207 V C -0.487 175.596 176.094 -0.018 0.000 1.148 207 V CA -1.226 61.032 62.300 -0.071 0.000 1.042 207 V CB 2.076 33.810 31.823 -0.147 0.000 1.101 207 V HN 0.888 nan 8.190 nan 0.000 0.448 208 E N 1.336 121.549 120.200 0.022 0.000 2.176 208 E HA 0.552 4.945 4.350 0.073 0.000 0.267 208 E C -0.846 175.821 176.600 0.112 0.000 0.893 208 E CA -0.401 56.035 56.400 0.060 0.000 0.761 208 E CB 2.034 31.768 29.700 0.058 0.000 1.133 208 E HN 1.030 nan 8.360 nan 0.000 0.409 209 T N 0.593 115.185 114.554 0.063 0.000 2.771 209 T HA 0.504 4.898 4.350 0.073 0.000 0.281 209 T C -0.200 174.552 174.700 0.086 0.000 0.982 209 T CA -0.726 61.410 62.100 0.061 0.000 0.978 209 T CB 1.222 70.094 68.868 0.007 0.000 0.930 209 T HN 0.183 nan 8.240 nan 0.000 0.447 210 V N 3.833 123.818 119.914 0.119 0.000 2.417 210 V HA 0.437 4.601 4.120 0.073 0.000 0.291 210 V C 0.131 176.277 176.094 0.086 0.000 1.024 210 V CA -0.838 61.538 62.300 0.127 0.000 0.861 210 V CB 1.398 33.336 31.823 0.192 0.000 0.985 210 V HN 0.932 nan 8.190 nan 0.000 0.436 211 Q N 2.300 122.152 119.800 0.087 0.000 2.194 211 Q HA 0.708 5.092 4.340 0.073 0.000 0.245 211 Q C -0.653 175.392 176.000 0.074 0.000 0.993 211 Q CA -0.697 55.148 55.803 0.069 0.000 0.930 211 Q CB 2.320 31.100 28.738 0.070 0.000 1.238 211 Q HN 0.837 nan 8.270 nan 0.000 0.486 212 E N 1.024 121.260 120.200 0.060 0.000 2.404 212 E HA 0.057 4.451 4.350 0.073 0.000 0.298 212 E C -1.473 175.157 176.600 0.051 0.000 0.908 212 E CA -0.171 56.264 56.400 0.058 0.000 0.808 212 E CB 0.608 30.340 29.700 0.053 0.000 1.380 212 E HN 0.617 nan 8.360 nan 0.000 0.392 213 D N 3.565 123.998 120.400 0.055 0.000 2.873 213 D HA -0.152 4.532 4.640 0.073 0.000 0.228 213 D C -0.425 175.906 176.300 0.052 0.000 1.122 213 D CA 1.499 55.530 54.000 0.051 0.000 0.758 213 D CB -1.293 39.533 40.800 0.043 0.000 1.094 213 D HN 0.608 nan 8.370 nan 0.000 0.434 214 S N -2.318 113.418 115.700 0.060 0.000 3.261 214 S HA -0.258 4.255 4.470 0.073 0.000 0.287 214 S C 0.442 175.068 174.600 0.043 0.000 1.281 214 S CA 1.341 59.577 58.200 0.059 0.000 1.053 214 S CB -1.272 61.968 63.200 0.066 0.000 1.251 214 S HN 0.627 nan 8.310 nan 0.000 0.659 215 I N -0.106 120.484 120.570 0.034 0.000 2.647 215 I HA 0.396 4.610 4.170 0.073 0.000 0.295 215 I C 0.846 176.969 176.117 0.010 0.000 1.078 215 I CA -1.022 60.288 61.300 0.016 0.000 1.048 215 I CB 1.669 39.680 38.000 0.018 0.000 1.239 215 I HN 0.277 nan 8.210 nan 0.000 0.421 216 C N 5.222 124.513 119.300 -0.016 0.000 2.465 216 C HA -0.019 4.485 4.460 0.073 0.000 0.402 216 C C 1.544 176.527 174.990 -0.012 0.000 1.448 216 C CA 0.687 59.688 59.018 -0.029 0.000 1.589 216 C CB -0.597 27.091 27.740 -0.087 0.000 2.535 216 C HN 1.010 nan 8.230 nan 0.000 0.600 217 K N 3.275 123.676 120.400 0.003 0.000 2.410 217 K HA 0.340 4.704 4.320 0.073 0.000 0.204 217 K C -0.241 176.353 176.600 -0.011 0.000 1.268 217 K CA 0.086 56.379 56.287 0.009 0.000 0.896 217 K CB 0.134 32.653 32.500 0.032 0.000 1.401 217 K HN 0.724 nan 8.250 nan 0.000 0.479 218 L N 1.746 122.964 121.223 -0.007 0.000 2.370 218 L HA 0.470 4.854 4.340 0.073 0.000 0.266 218 L C -1.358 175.451 176.870 -0.101 0.000 1.002 218 L CA -1.075 53.718 54.840 -0.078 0.000 0.818 218 L CB 2.497 44.537 42.059 -0.031 0.000 1.325 218 L HN -0.179 nan 8.230 nan 0.000 0.418 219 V N 2.247 122.012 119.914 -0.247 0.000 2.577 219 V HA 0.400 4.564 4.120 0.073 0.000 0.303 219 V C -1.442 174.437 176.094 -0.358 0.000 1.042 219 V CA -0.639 61.555 62.300 -0.178 0.000 0.872 219 V CB 1.821 33.579 31.823 -0.110 0.000 0.998 219 V HN 0.420 nan 8.190 nan 0.000 0.423 220 Y N 2.886 123.132 120.300 -0.091 0.000 2.334 220 Y HA 0.746 5.328 4.550 0.053 0.000 0.336 220 Y C 0.389 176.173 175.900 -0.193 0.000 0.960 220 Y CA -0.584 57.453 58.100 -0.105 0.000 1.164 220 Y CB 1.991 40.417 38.460 -0.057 0.000 1.155 220 Y HN 0.692 nan 8.280 nan 0.000 0.478 221 A N 6.585 129.304 122.820 -0.169 0.000 2.310 221 A HA 0.677 5.040 4.320 0.073 0.000 0.304 221 A C -2.860 174.615 177.584 -0.181 0.000 1.231 221 A CA -1.825 49.984 52.037 -0.381 0.000 0.799 221 A CB 0.845 19.198 19.000 -1.079 0.000 1.162 221 A HN 0.377 nan 8.150 nan 0.000 0.486 222 P HA 0.418 nan 4.420 nan 0.000 0.279 222 P C 0.209 177.492 177.300 -0.029 0.000 1.276 222 P CA -0.265 62.783 63.100 -0.087 0.000 0.801 222 P CB 0.842 32.525 31.700 -0.028 0.000 1.127 223 A N 1.636 124.443 122.820 -0.022 0.000 2.598 223 A HA -0.057 4.307 4.320 0.073 0.000 0.239 223 A C 0.566 178.143 177.584 -0.012 0.000 1.032 223 A CA 0.364 52.401 52.037 0.000 0.000 0.760 223 A CB -0.735 18.263 19.000 -0.003 0.000 0.946 223 A HN 0.405 nan 8.150 nan 0.000 0.512 224 R N 1.815 122.287 120.500 -0.047 0.000 2.490 224 R HA 0.184 4.568 4.340 0.073 0.000 0.280 224 R C 0.373 176.644 176.300 -0.049 0.000 1.077 224 R CA 0.469 56.527 56.100 -0.069 0.000 1.065 224 R CB 0.181 30.378 30.300 -0.171 0.000 1.003 224 R HN 0.954 nan 8.270 nan 0.000 0.470 225 N N -1.043 117.638 118.700 -0.032 0.000 2.698 225 N HA -0.199 4.584 4.740 0.073 0.000 0.258 225 N C -1.252 174.251 175.510 -0.011 0.000 0.978 225 N CA 0.126 53.163 53.050 -0.021 0.000 0.777 225 N CB -1.076 37.397 38.487 -0.022 0.000 0.907 225 N HN 0.136 nan 8.380 nan 0.000 0.543 226 V N 0.458 120.369 119.914 -0.006 0.000 2.407 226 V HA 0.440 4.603 4.120 0.073 0.000 0.291 226 V C 0.696 176.793 176.094 0.004 0.000 1.018 226 V CA -0.502 61.800 62.300 0.003 0.000 0.842 226 V CB 1.559 33.385 31.823 0.005 0.000 0.996 226 V HN 0.615 nan 8.190 nan 0.000 0.426 227 S N 3.027 118.730 115.700 0.005 0.000 2.563 227 S HA -0.022 4.492 4.470 0.073 0.000 0.269 227 S C 0.865 175.468 174.600 0.006 0.000 1.364 227 S CA 0.140 58.343 58.200 0.005 0.000 1.010 227 S CB 0.489 63.693 63.200 0.006 0.000 0.877 227 S HN 0.698 nan 8.310 nan 0.000 0.549 228 D N 1.572 121.976 120.400 0.006 0.000 2.178 228 D HA 0.016 4.699 4.640 0.073 0.000 0.202 228 D C 2.147 178.451 176.300 0.007 0.000 0.974 228 D CA 1.597 55.602 54.000 0.007 0.000 0.841 228 D CB -0.798 40.006 40.800 0.007 0.000 0.953 228 D HN 0.714 nan 8.370 nan 0.000 0.478 229 A N 0.364 123.187 122.820 0.006 0.000 1.969 229 A HA -0.082 4.282 4.320 0.073 0.000 0.218 229 A C 2.294 179.883 177.584 0.008 0.000 1.169 229 A CA 0.618 52.658 52.037 0.006 0.000 0.635 229 A CB -0.475 18.528 19.000 0.005 0.000 0.810 229 A HN 0.179 nan 8.150 nan 0.000 0.445 230 I N -0.421 120.155 120.570 0.010 0.000 2.233 230 I HA -0.228 3.986 4.170 0.073 0.000 0.243 230 I C 2.521 178.644 176.117 0.010 0.000 1.093 230 I CA 1.130 62.437 61.300 0.012 0.000 1.380 230 I CB -0.462 37.547 38.000 0.016 0.000 1.067 230 I HN 0.392 nan 8.210 nan 0.000 0.413 231 N N 1.177 119.883 118.700 0.010 0.000 2.011 231 N HA -0.275 4.508 4.740 0.073 0.000 0.199 231 N C 1.858 177.374 175.510 0.010 0.000 1.047 231 N CA 1.998 55.054 53.050 0.010 0.000 0.863 231 N CB -0.232 38.263 38.487 0.012 0.000 1.056 231 N HN 0.416 nan 8.380 nan 0.000 0.427 232 Q N 0.235 120.040 119.800 0.008 0.000 2.197 232 Q HA -0.145 4.239 4.340 0.073 0.000 0.207 232 Q C 2.107 178.107 176.000 0.001 0.000 0.984 232 Q CA 1.101 56.907 55.803 0.005 0.000 0.869 232 Q CB -0.087 28.652 28.738 0.003 0.000 0.906 232 Q HN 0.381 nan 8.270 nan 0.000 0.426 233 K N 0.380 120.782 120.400 0.002 0.000 2.057 233 K HA -0.094 4.269 4.320 0.073 0.000 0.206 233 K C 2.032 178.631 176.600 -0.003 0.000 1.050 233 K CA 1.015 57.302 56.287 0.001 0.000 0.935 233 K CB -0.046 32.458 32.500 0.005 0.000 0.715 233 K HN 0.152 nan 8.250 nan 0.000 0.439 234 A N 1.252 124.071 122.820 -0.002 0.000 1.898 234 A HA -0.201 4.163 4.320 0.073 0.000 0.216 234 A C 2.019 179.595 177.584 -0.014 0.000 1.181 234 A CA 1.315 53.346 52.037 -0.010 0.000 0.620 234 A CB -0.437 18.557 19.000 -0.010 0.000 0.819 234 A HN 0.425 nan 8.150 nan 0.000 0.442 235 Q N -0.746 119.051 119.800 -0.005 0.000 2.061 235 Q HA -0.236 4.147 4.340 0.073 0.000 0.204 235 Q C 2.153 178.143 176.000 -0.017 0.000 0.984 235 Q CA 1.727 57.528 55.803 -0.004 0.000 0.846 235 Q CB -0.228 28.514 28.738 0.007 0.000 0.902 235 Q HN 0.844 nan 8.270 nan 0.000 0.421 236 E N 0.469 120.659 120.200 -0.016 0.000 2.051 236 E HA -0.225 4.168 4.350 0.073 0.000 0.192 236 E C 1.971 178.554 176.600 -0.027 0.000 0.991 236 E CA 0.929 57.316 56.400 -0.021 0.000 0.799 236 E CB -0.011 29.680 29.700 -0.015 0.000 0.748 236 E HN 0.205 nan 8.360 nan 0.000 0.449 237 L N 0.907 122.115 121.223 -0.024 0.000 2.027 237 L HA -0.058 4.326 4.340 0.073 0.000 0.206 237 L C 2.252 179.096 176.870 -0.043 0.000 1.074 237 L CA 2.274 57.097 54.840 -0.029 0.000 0.745 237 L CB -0.964 41.081 42.059 -0.024 0.000 0.898 237 L HN 0.141 nan 8.230 nan 0.000 0.433 238 A N -0.216 122.576 122.820 -0.046 0.000 1.908 238 A HA -0.237 4.127 4.320 0.073 0.000 0.218 238 A C 2.435 179.975 177.584 -0.074 0.000 1.181 238 A CA 1.941 53.942 52.037 -0.059 0.000 0.627 238 A CB -0.572 18.399 19.000 -0.049 0.000 0.818 238 A HN 0.549 nan 8.150 nan 0.000 0.445 239 R N -0.714 119.747 120.500 -0.065 0.000 2.075 239 R HA -0.102 4.282 4.340 0.073 0.000 0.232 239 R C 2.378 178.619 176.300 -0.099 0.000 1.126 239 R CA 1.520 57.571 56.100 -0.083 0.000 0.963 239 R CB -0.275 29.988 30.300 -0.062 0.000 0.858 239 R HN 0.633 nan 8.270 nan 0.000 0.435 240 K N 0.794 121.147 120.400 -0.078 0.000 2.026 240 K HA -0.110 4.254 4.320 0.073 0.000 0.208 240 K C 2.065 178.593 176.600 -0.121 0.000 1.048 240 K CA 1.459 57.695 56.287 -0.084 0.000 0.929 240 K CB -0.095 32.373 32.500 -0.052 0.000 0.713 240 K HN 0.132 nan 8.250 nan 0.000 0.439 241 A N 0.514 123.276 122.820 -0.097 0.000 1.898 241 A HA -0.081 4.282 4.320 0.073 0.000 0.216 241 A C 2.163 179.715 177.584 -0.054 0.000 1.181 241 A CA 1.508 53.493 52.037 -0.087 0.000 0.620 241 A CB -0.492 18.493 19.000 -0.025 0.000 0.819 241 A HN 0.187 nan 8.150 nan 0.000 0.442 242 V N -0.159 119.671 119.914 -0.139 0.000 2.759 242 V HA -0.162 4.001 4.120 0.073 0.000 0.256 242 V C 2.861 178.812 176.094 -0.238 0.000 1.080 242 V CA 1.444 63.563 62.300 -0.301 0.000 1.101 242 V CB -1.011 30.500 31.823 -0.520 0.000 0.698 242 V HN 0.593 nan 8.190 nan 0.000 0.477 243 A N 0.292 122.995 122.820 -0.195 0.000 2.067 243 A HA 0.025 4.389 4.320 0.073 0.000 0.219 243 A C 2.210 179.652 177.584 -0.236 0.000 1.158 243 A CA 1.378 53.306 52.037 -0.182 0.000 0.661 243 A CB -0.445 18.467 19.000 -0.146 0.000 0.801 243 A HN 0.570 nan 8.150 nan 0.000 0.452 244 A N -1.470 121.109 122.820 -0.401 0.000 2.255 244 A HA 0.419 4.783 4.320 0.073 0.000 0.206 244 A C 0.161 177.291 177.584 -0.756 0.000 1.193 244 A CA 0.241 51.764 52.037 -0.856 0.000 0.794 244 A CB -0.544 17.318 19.000 -1.896 0.000 0.794 244 A HN 0.339 nan 8.150 nan 0.000 0.481 245 F N -1.697 118.123 119.950 -0.217 0.000 2.611 245 F HA 0.510 5.081 4.527 0.073 0.000 0.324 245 F C -0.336 175.392 175.800 -0.120 0.000 1.061 245 F CA -1.383 56.533 58.000 -0.140 0.000 0.954 245 F CB 1.256 40.176 39.000 -0.133 0.000 1.301 245 F HN -0.111 nan 8.300 nan 0.000 0.482 246 D N -0.013 120.460 120.400 0.121 0.000 2.163 246 D HA 0.650 5.334 4.640 0.073 0.000 0.248 246 D C -0.048 176.307 176.300 0.093 0.000 1.035 246 D CA 0.427 54.454 54.000 0.045 0.000 0.872 246 D CB 1.669 42.446 40.800 -0.038 0.000 1.183 246 D HN 0.884 nan 8.370 nan 0.000 0.445 247 G N 1.083 109.934 108.800 0.085 0.000 2.334 247 G HA2 0.137 4.141 3.960 0.073 0.000 0.566 247 G HA3 0.137 4.141 3.960 0.073 0.000 0.566 247 G C -1.296 173.699 174.900 0.157 0.000 1.413 247 G CA -1.049 44.123 45.100 0.120 0.000 0.993 247 G HN 0.400 nan 8.290 nan 0.000 0.642 248 K N -0.610 119.877 120.400 0.145 0.000 2.295 248 K HA 0.917 5.280 4.320 0.073 0.000 0.239 248 K C 0.420 177.147 176.600 0.211 0.000 0.991 248 K CA 0.219 56.593 56.287 0.145 0.000 0.845 248 K CB 2.103 34.640 32.500 0.062 0.000 1.197 248 K HN 2.164 nan 8.250 nan 0.000 0.441 249 G N -0.666 108.278 108.800 0.239 0.000 2.347 249 G HA2 -0.009 3.995 3.960 0.073 0.000 0.477 249 G HA3 -0.009 3.995 3.960 0.073 0.000 0.477 249 G C -1.622 173.510 174.900 0.386 0.000 1.349 249 G CA -1.126 44.157 45.100 0.306 0.000 1.000 249 G HN 0.353 nan 8.290 nan 0.000 0.605 250 V N 0.619 120.746 119.914 0.354 0.000 2.530 250 V HA 0.625 4.788 4.120 0.073 0.000 0.282 250 V C -0.218 175.850 176.094 -0.043 0.000 1.048 250 V CA 0.164 62.556 62.300 0.153 0.000 0.997 250 V CB 0.646 32.456 31.823 -0.022 0.000 0.987 250 V HN 0.537 nan 8.190 nan 0.000 0.477 251 F N 2.077 121.971 119.950 -0.094 0.000 2.532 251 F HA 0.712 5.282 4.527 0.071 0.000 0.321 251 F C 0.685 176.373 175.800 -0.185 0.000 1.089 251 F CA -0.913 56.992 58.000 -0.159 0.000 0.926 251 F CB 1.988 40.884 39.000 -0.173 0.000 1.168 251 F HN 0.502 nan 8.300 nan 0.000 0.459 252 G N 1.788 110.518 108.800 -0.116 0.000 2.384 252 G HA2 0.551 4.555 3.960 0.073 0.000 0.316 252 G HA3 0.551 4.555 3.960 0.073 0.000 0.316 252 G C -1.562 173.111 174.900 -0.378 0.000 1.160 252 G CA -0.555 44.340 45.100 -0.342 0.000 0.936 252 G HN 0.448 nan 8.290 nan 0.000 0.455 253 V N 3.059 122.818 119.914 -0.258 0.000 2.347 253 V HA 0.330 4.493 4.120 0.073 0.000 0.280 253 V C -0.007 175.943 176.094 -0.240 0.000 1.021 253 V CA -0.703 61.469 62.300 -0.214 0.000 0.847 253 V CB 1.232 32.979 31.823 -0.127 0.000 0.990 253 V HN 0.769 nan 8.190 nan 0.000 0.444 254 E N 5.022 125.059 120.200 -0.271 0.000 2.191 254 E HA 0.713 5.107 4.350 0.073 0.000 0.278 254 E C -0.750 175.638 176.600 -0.353 0.000 0.972 254 E CA -0.418 55.809 56.400 -0.289 0.000 0.804 254 E CB 1.995 31.519 29.700 -0.294 0.000 1.110 254 E HN 0.601 nan 8.360 nan 0.000 0.394 255 M N 1.785 121.171 119.600 -0.357 0.000 2.691 255 M HA 0.520 5.044 4.480 0.073 0.000 0.293 255 M C -1.042 174.993 176.300 -0.442 0.000 1.259 255 M CA -0.654 54.416 55.300 -0.383 0.000 0.827 255 M CB 1.860 34.355 32.600 -0.175 0.000 1.753 255 M HN 0.388 nan 8.290 nan 0.000 0.465 256 F N 1.478 121.346 119.950 -0.137 0.000 2.493 256 F HA 0.497 5.062 4.527 0.063 0.000 0.329 256 F C -0.780 175.008 175.800 -0.021 0.000 1.126 256 F CA -1.138 56.777 58.000 -0.142 0.000 0.937 256 F CB 1.670 40.621 39.000 -0.083 0.000 1.146 256 F HN 0.251 nan 8.300 nan 0.000 0.442 257 L N 5.894 127.260 121.223 0.239 0.000 2.261 257 L HA 0.446 4.830 4.340 0.073 0.000 0.289 257 L C -0.692 176.303 176.870 0.209 0.000 1.059 257 L CA -0.193 54.748 54.840 0.169 0.000 0.816 257 L CB 0.078 42.211 42.059 0.124 0.000 1.191 257 L HN 0.491 nan 8.230 nan 0.000 0.431 258 L N 3.907 125.231 121.223 0.168 0.000 2.468 258 L HA 0.277 4.660 4.340 0.073 0.000 0.254 258 L C 1.403 178.342 176.870 0.115 0.000 1.171 258 L CA -0.489 54.443 54.840 0.155 0.000 0.809 258 L CB 0.463 42.602 42.059 0.133 0.000 1.155 258 L HN 0.608 nan 8.230 nan 0.000 0.473 259 E N 0.567 120.828 120.200 0.102 0.000 2.118 259 E HA -0.237 4.157 4.350 0.073 0.000 0.195 259 E C 0.715 177.344 176.600 0.048 0.000 0.992 259 E CA 1.555 57.995 56.400 0.067 0.000 0.804 259 E CB -0.076 29.654 29.700 0.050 0.000 0.741 259 E HN 0.694 nan 8.360 nan 0.000 0.458 260 D N -0.108 120.321 120.400 0.048 0.000 2.323 260 D HA -0.068 4.616 4.640 0.073 0.000 0.239 260 D C -0.219 176.104 176.300 0.038 0.000 1.129 260 D CA 0.178 54.199 54.000 0.034 0.000 0.865 260 D CB -0.016 40.802 40.800 0.030 0.000 0.913 260 D HN -0.079 nan 8.370 nan 0.000 0.517 261 D N -0.669 119.759 120.400 0.048 0.000 3.006 261 D HA -0.203 4.480 4.640 0.073 0.000 0.208 261 D C 0.042 176.371 176.300 0.048 0.000 1.116 261 D CA 1.295 55.323 54.000 0.047 0.000 0.998 261 D CB -1.720 39.099 40.800 0.032 0.000 1.124 261 D HN 0.552 nan 8.370 nan 0.000 0.413 262 S N -0.292 115.440 115.700 0.054 0.000 2.614 262 S HA 0.555 5.068 4.470 0.073 0.000 0.265 262 S C 0.329 174.971 174.600 0.070 0.000 1.303 262 S CA -0.596 57.635 58.200 0.052 0.000 1.000 262 S CB 1.537 64.767 63.200 0.050 0.000 0.935 262 S HN 0.230 nan 8.310 nan 0.000 0.551 263 I N 1.440 122.046 120.570 0.060 0.000 2.474 263 I HA 0.477 4.691 4.170 0.073 0.000 0.294 263 I C -0.189 175.968 176.117 0.067 0.000 1.005 263 I CA -0.478 60.860 61.300 0.065 0.000 1.113 263 I CB 1.932 39.950 38.000 0.030 0.000 1.289 263 I HN 0.607 nan 8.210 nan 0.000 0.436 264 M N 5.700 125.358 119.600 0.096 0.000 2.464 264 M HA 0.461 4.984 4.480 0.073 0.000 0.308 264 M C -1.322 174.983 176.300 0.009 0.000 1.127 264 M CA -0.984 54.375 55.300 0.098 0.000 0.913 264 M CB 2.481 35.208 32.600 0.211 0.000 1.689 264 M HN 0.466 nan 8.290 nan 0.000 0.445 265 L N 3.669 124.877 121.223 -0.024 0.000 2.380 265 L HA 0.240 4.624 4.340 0.073 0.000 0.273 265 L C 0.210 176.961 176.870 -0.198 0.000 1.138 265 L CA 0.398 55.170 54.840 -0.113 0.000 0.832 265 L CB 1.425 43.448 42.059 -0.060 0.000 1.124 265 L HN 1.018 nan 8.230 nan 0.000 0.454 266 C N 3.881 122.934 119.300 -0.410 0.000 2.519 266 C HA 0.475 4.979 4.460 0.073 0.000 0.297 266 C C 0.455 175.308 174.990 -0.229 0.000 1.414 266 C CA 0.744 59.445 59.018 -0.529 0.000 1.893 266 C CB -0.699 26.297 27.740 -1.239 0.000 2.134 266 C HN 0.988 nan 8.230 nan 0.000 0.580 267 E N -0.138 119.931 120.200 -0.218 0.000 2.401 267 E HA 0.633 5.026 4.350 0.073 0.000 0.280 267 E C -1.599 174.913 176.600 -0.148 0.000 1.039 267 E CA -0.660 55.666 56.400 -0.123 0.000 0.814 267 E CB 0.918 30.575 29.700 -0.072 0.000 1.275 267 E HN 0.371 nan 8.360 nan 0.000 0.448 268 I N 0.834 121.337 120.570 -0.113 0.000 2.646 268 I HA 0.709 4.922 4.170 0.073 0.000 0.299 268 I C -0.888 175.145 176.117 -0.140 0.000 1.036 268 I CA -0.955 60.262 61.300 -0.138 0.000 1.074 268 I CB 2.177 40.112 38.000 -0.108 0.000 1.258 268 I HN 0.733 nan 8.210 nan 0.000 0.430 269 A N 2.736 125.452 122.820 -0.174 0.000 2.304 269 A HA 0.538 4.902 4.320 0.073 0.000 0.314 269 A C -0.032 177.392 177.584 -0.266 0.000 1.187 269 A CA -0.544 51.392 52.037 -0.168 0.000 0.810 269 A CB 0.714 19.665 19.000 -0.082 0.000 1.183 269 A HN 0.700 nan 8.150 nan 0.000 0.487 270 S N 2.208 117.679 115.700 -0.382 0.000 3.811 270 S HA 0.452 4.966 4.470 0.073 0.000 0.205 270 S C 0.204 174.339 174.600 -0.776 0.000 1.445 270 S CA -0.428 57.251 58.200 -0.868 0.000 1.097 270 S CB -1.055 61.774 63.200 -0.618 0.000 1.350 270 S HN 0.934 nan 8.310 nan 0.000 0.471 271 R N -0.858 119.299 120.500 -0.571 0.000 2.780 271 R HA 0.494 4.877 4.340 0.073 0.000 0.280 271 R C -0.892 175.205 176.300 -0.338 0.000 1.016 271 R CA -1.321 54.501 56.100 -0.464 0.000 0.854 271 R CB 0.072 30.178 30.300 -0.324 0.000 1.293 271 R HN 0.243 nan 8.270 nan 0.000 0.483 272 I N -0.534 119.813 120.570 -0.373 0.000 2.775 272 I HA 0.214 4.428 4.170 0.073 0.000 0.290 272 I C -0.063 175.983 176.117 -0.118 0.000 1.203 272 I CA 0.158 61.268 61.300 -0.316 0.000 1.433 272 I CB 0.315 38.074 38.000 -0.402 0.000 1.354 272 I HN 0.478 nan 8.210 nan 0.000 0.579 273 H N 5.005 123.936 119.070 -0.232 0.000 2.747 273 H HA 0.201 4.799 4.556 0.070 0.000 0.371 273 H C 0.181 175.366 175.328 -0.237 0.000 1.161 273 H CA -0.648 55.289 56.048 -0.184 0.000 1.167 273 H CB 2.056 31.706 29.762 -0.187 0.000 1.732 273 H HN 0.865 nan 8.280 nan 0.000 0.544 274 N N 0.540 118.787 118.700 -0.756 0.000 2.192 274 N HA -0.225 4.558 4.740 0.073 0.000 0.188 274 N C 1.665 176.754 175.510 -0.701 0.000 1.013 274 N CA 1.657 54.182 53.050 -0.875 0.000 0.863 274 N CB 0.149 38.253 38.487 -0.638 0.000 0.990 274 N HN 0.548 nan 8.380 nan 0.000 0.430 275 S N -1.272 114.253 115.700 -0.293 0.000 2.474 275 S HA -0.014 4.499 4.470 0.073 0.000 0.235 275 S C 1.757 176.358 174.600 0.002 0.000 0.997 275 S CA 0.918 59.092 58.200 -0.045 0.000 0.949 275 S CB -0.178 63.124 63.200 0.171 0.000 0.766 275 S HN 0.384 nan 8.310 nan 0.000 0.517 276 G N -0.076 108.650 108.800 -0.123 0.000 2.939 276 G HA2 0.102 4.106 3.960 0.073 0.000 0.210 276 G HA3 0.102 4.106 3.960 0.073 0.000 0.210 276 G C 0.998 175.727 174.900 -0.286 0.000 1.160 276 G CA -0.067 44.880 45.100 -0.256 0.000 0.770 276 G HN 0.523 nan 8.290 nan 0.000 0.543 277 H N 0.656 119.588 119.070 -0.230 0.000 2.357 277 H HA -0.242 4.360 4.556 0.076 0.000 0.296 277 H C 2.187 177.365 175.328 -0.249 0.000 1.108 277 H CA 1.305 57.198 56.048 -0.258 0.000 1.273 277 H CB -0.976 28.403 29.762 -0.639 0.000 1.367 277 H HN 0.700 nan 8.280 nan 0.000 0.498 278 Y N 1.302 121.581 120.300 -0.036 0.000 2.365 278 Y HA -0.223 4.373 4.550 0.077 0.000 0.287 278 Y C 2.307 178.210 175.900 0.006 0.000 1.162 278 Y CA 1.515 59.609 58.100 -0.011 0.000 1.260 278 Y CB -1.177 37.264 38.460 -0.033 0.000 0.976 278 Y HN 0.209 nan 8.280 nan 0.000 0.548 279 T N -1.768 112.101 114.554 -1.141 0.000 3.051 279 T HA -0.106 4.287 4.350 0.073 0.000 0.269 279 T C 1.644 176.233 174.700 -0.185 0.000 1.127 279 T CA 1.270 62.903 62.100 -0.778 0.000 1.107 279 T CB -0.848 67.461 68.868 -0.932 0.000 0.898 279 T HN 0.579 nan 8.240 nan 0.000 0.517 280 I N 1.062 121.591 120.570 -0.067 0.000 2.113 280 I HA -0.141 4.073 4.170 0.073 0.000 0.238 280 I C 2.669 178.848 176.117 0.104 0.000 1.070 280 I CA 1.740 63.085 61.300 0.074 0.000 1.332 280 I CB -0.344 37.727 38.000 0.118 0.000 1.044 280 I HN 0.257 nan 8.210 nan 0.000 0.402 281 E N 0.771 121.050 120.200 0.132 0.000 2.250 281 E HA 0.008 4.401 4.350 0.073 0.000 0.192 281 E C 2.117 178.805 176.600 0.147 0.000 0.986 281 E CA 0.740 57.227 56.400 0.144 0.000 0.849 281 E CB -0.259 29.541 29.700 0.166 0.000 0.797 281 E HN 0.467 nan 8.360 nan 0.000 0.482 282 G N 0.210 109.112 108.800 0.170 0.000 2.433 282 G HA2 -0.200 3.803 3.960 0.073 0.000 0.216 282 G HA3 -0.200 3.803 3.960 0.073 0.000 0.216 282 G C 0.639 175.661 174.900 0.203 0.000 1.186 282 G CA 0.907 46.161 45.100 0.256 0.000 0.779 282 G HN 0.307 nan 8.290 nan 0.000 0.543 283 C N -1.375 118.014 119.300 0.148 0.000 2.595 283 C HA 0.773 5.277 4.460 0.073 0.000 0.338 283 C C 1.979 177.048 174.990 0.131 0.000 1.219 283 C CA -0.243 58.879 59.018 0.173 0.000 1.811 283 C CB 1.440 29.351 27.740 0.285 0.000 2.313 283 C HN 0.478 nan 8.230 nan 0.000 0.499 284 A N 0.558 123.445 122.820 0.112 0.000 1.969 284 A HA 0.115 4.478 4.320 0.073 0.000 0.218 284 A C 0.589 178.228 177.584 0.091 0.000 1.169 284 A CA 1.346 53.434 52.037 0.084 0.000 0.635 284 A CB -0.276 18.759 19.000 0.059 0.000 0.810 284 A HN 0.749 nan 8.150 nan 0.000 0.445 285 L N 1.179 122.472 121.223 0.116 0.000 2.343 285 L HA 0.302 4.686 4.340 0.073 0.000 0.278 285 L C 0.295 177.289 176.870 0.206 0.000 0.996 285 L CA -0.704 54.215 54.840 0.132 0.000 0.831 285 L CB 1.895 44.008 42.059 0.090 0.000 1.232 285 L HN 0.341 nan 8.230 nan 0.000 0.413 286 S N 1.202 116.992 115.700 0.151 0.000 2.634 286 S HA 0.083 4.596 4.470 0.073 0.000 0.261 286 S C 0.982 175.602 174.600 0.033 0.000 1.271 286 S CA -0.327 57.921 58.200 0.079 0.000 0.985 286 S CB 1.034 64.322 63.200 0.147 0.000 0.968 286 S HN 0.764 nan 8.310 nan 0.000 0.568 287 Q N 0.130 119.748 119.800 -0.303 0.000 2.170 287 Q HA -0.147 4.236 4.340 0.073 0.000 0.203 287 Q C 1.426 177.173 176.000 -0.422 0.000 0.976 287 Q CA 1.590 57.139 55.803 -0.424 0.000 0.858 287 Q CB -0.746 27.535 28.738 -0.761 0.000 0.907 287 Q HN 0.752 nan 8.270 nan 0.000 0.433 288 F N 2.317 122.267 119.950 -0.000 0.000 2.113 288 F HA -0.132 4.438 4.527 0.071 0.000 0.297 288 F C 2.014 177.866 175.800 0.087 0.000 1.103 288 F CA 1.360 59.385 58.000 0.042 0.000 1.248 288 F CB -0.391 38.609 39.000 0.000 0.000 0.999 288 F HN 0.079 nan 8.300 nan 0.000 0.475 289 D N 0.542 121.070 120.400 0.213 0.000 2.117 289 D HA -0.156 4.528 4.640 0.073 0.000 0.197 289 D C 2.361 178.736 176.300 0.124 0.000 0.987 289 D CA 1.552 55.647 54.000 0.159 0.000 0.829 289 D CB -0.717 40.164 40.800 0.135 0.000 0.961 289 D HN 0.281 nan 8.370 nan 0.000 0.460 290 A N 0.691 123.586 122.820 0.125 0.000 1.930 290 A HA -0.228 4.135 4.320 0.073 0.000 0.217 290 A C 2.045 179.689 177.584 0.100 0.000 1.175 290 A CA 1.885 53.986 52.037 0.108 0.000 0.627 290 A CB -0.893 18.203 19.000 0.160 0.000 0.815 290 A HN 0.292 nan 8.150 nan 0.000 0.443 291 H N 0.030 119.110 119.070 0.017 0.000 2.319 291 H HA -0.091 4.509 4.556 0.074 0.000 0.299 291 H C 1.770 177.119 175.328 0.035 0.000 1.092 291 H CA 2.048 58.099 56.048 0.005 0.000 1.302 291 H CB -0.386 29.350 29.762 -0.043 0.000 1.373 291 H HN 0.344 nan 8.280 nan 0.000 0.497 292 L N -0.090 121.098 121.223 -0.058 0.000 1.990 292 L HA -0.244 4.140 4.340 0.073 0.000 0.213 292 L C 2.734 179.575 176.870 -0.048 0.000 1.072 292 L CA 2.031 56.831 54.840 -0.067 0.000 0.755 292 L CB -0.304 41.792 42.059 0.061 0.000 0.889 292 L HN 0.352 nan 8.230 nan 0.000 0.432 293 R N -0.831 119.672 120.500 0.004 0.000 2.148 293 R HA -0.085 4.298 4.340 0.073 0.000 0.227 293 R C 2.285 178.578 176.300 -0.012 0.000 1.103 293 R CA 1.030 57.141 56.100 0.018 0.000 0.983 293 R CB -0.350 29.964 30.300 0.022 0.000 0.874 293 R HN 0.383 nan 8.270 nan 0.000 0.451 294 A N 1.965 124.763 122.820 -0.036 0.000 1.855 294 A HA -0.114 4.250 4.320 0.073 0.000 0.215 294 A C 2.181 179.732 177.584 -0.054 0.000 1.191 294 A CA 1.354 53.373 52.037 -0.029 0.000 0.613 294 A CB -0.610 18.395 19.000 0.007 0.000 0.829 294 A HN 0.447 nan 8.150 nan 0.000 0.442 295 I N -2.970 117.512 120.570 -0.146 0.000 2.756 295 I HA -0.008 4.205 4.170 0.073 0.000 0.262 295 I C 1.272 177.356 176.117 -0.055 0.000 1.225 295 I CA 1.364 62.588 61.300 -0.127 0.000 1.472 295 I CB -0.122 37.734 38.000 -0.240 0.000 1.094 295 I HN 0.203 nan 8.210 nan 0.000 0.454 296 L N 0.932 122.135 121.223 -0.032 0.000 2.693 296 L HA 0.231 4.615 4.340 0.073 0.000 0.235 296 L C -0.140 176.747 176.870 0.028 0.000 1.127 296 L CA -0.012 54.835 54.840 0.012 0.000 0.914 296 L CB -0.119 41.964 42.059 0.039 0.000 1.193 296 L HN 0.190 nan 8.230 nan 0.000 0.502 297 D N 1.059 121.466 120.400 0.011 0.000 2.800 297 D HA -0.149 4.535 4.640 0.073 0.000 0.232 297 D C -0.178 176.130 176.300 0.014 0.000 1.137 297 D CA 0.848 54.855 54.000 0.012 0.000 0.718 297 D CB -1.274 39.536 40.800 0.017 0.000 1.084 297 D HN 0.240 nan 8.370 nan 0.000 0.432 298 L N -0.539 120.693 121.223 0.015 0.000 2.387 298 L HA 0.517 4.901 4.340 0.073 0.000 0.266 298 L C -1.753 175.100 176.870 -0.030 0.000 1.059 298 L CA -1.943 52.895 54.840 -0.003 0.000 0.801 298 L CB 0.518 42.592 42.059 0.025 0.000 1.223 298 L HN -0.288 nan 8.230 nan 0.000 0.456 299 P HA 0.179 nan 4.420 nan 0.000 0.269 299 P C -0.940 176.329 177.300 -0.051 0.000 1.209 299 P CA 0.259 63.321 63.100 -0.062 0.000 0.776 299 P CB 0.445 32.090 31.700 -0.092 0.000 0.876 300 I N 3.230 123.771 120.570 -0.047 0.000 2.595 300 I HA 0.236 4.450 4.170 0.073 0.000 0.276 300 I C -2.351 173.732 176.117 -0.056 0.000 1.109 300 I CA -1.977 59.296 61.300 -0.046 0.000 1.084 300 I CB 1.565 39.539 38.000 -0.043 0.000 1.206 300 I HN 0.126 nan 8.210 nan 0.000 0.486 301 P HA 0.106 nan 4.420 nan 0.000 0.264 301 P C 0.757 178.015 177.300 -0.070 0.000 1.193 301 P CA 0.102 63.170 63.100 -0.053 0.000 0.763 301 P CB 1.257 32.932 31.700 -0.042 0.000 0.810 302 A N 3.470 126.247 122.820 -0.072 0.000 1.930 302 A HA -0.225 4.138 4.320 0.073 0.000 0.217 302 A C 2.079 179.611 177.584 -0.086 0.000 1.175 302 A CA 1.454 53.435 52.037 -0.094 0.000 0.627 302 A CB -0.948 18.006 19.000 -0.077 0.000 0.815 302 A HN 0.625 nan 8.150 nan 0.000 0.443 303 Q N -0.228 119.541 119.800 -0.052 0.000 2.291 303 Q HA -0.106 4.278 4.340 0.073 0.000 0.206 303 Q C 1.880 177.866 176.000 -0.023 0.000 0.976 303 Q CA 1.451 57.236 55.803 -0.030 0.000 0.875 303 Q CB -0.104 28.623 28.738 -0.018 0.000 0.927 303 Q HN 0.630 nan 8.270 nan 0.000 0.450 304 S N -0.159 115.520 115.700 -0.035 0.000 2.515 304 S HA 0.042 4.556 4.470 0.073 0.000 0.231 304 S C 1.291 175.874 174.600 -0.028 0.000 0.987 304 S CA 0.428 58.620 58.200 -0.014 0.000 0.936 304 S CB 0.143 63.335 63.200 -0.014 0.000 0.766 304 S HN 0.375 nan 8.310 nan 0.000 0.528 305 L N 0.657 121.805 121.223 -0.125 0.000 2.585 305 L HA 0.246 4.629 4.340 0.073 0.000 0.226 305 L C 0.661 177.492 176.870 -0.065 0.000 1.113 305 L CA 0.261 54.923 54.840 -0.297 0.000 0.876 305 L CB -0.098 41.581 42.059 -0.634 0.000 1.072 305 L HN 0.233 nan 8.230 nan 0.000 0.468 306 E N 0.794 120.998 120.200 0.007 0.000 2.392 306 E HA 0.233 4.626 4.350 0.073 0.000 0.259 306 E C -0.194 176.497 176.600 0.151 0.000 1.108 306 E CA -0.354 56.092 56.400 0.075 0.000 0.916 306 E CB 1.449 31.174 29.700 0.043 0.000 0.989 306 E HN 0.108 nan 8.360 nan 0.000 0.432 307 I N 3.112 123.782 120.570 0.166 0.000 2.396 307 I HA 0.007 4.220 4.170 0.073 0.000 0.289 307 I C 1.684 177.879 176.117 0.130 0.000 1.056 307 I CA 0.083 61.495 61.300 0.187 0.000 1.365 307 I CB 0.507 38.614 38.000 0.178 0.000 1.407 307 I HN 0.442 nan 8.210 nan 0.000 0.509 308 R N 4.832 125.410 120.500 0.131 0.000 2.073 308 R HA -0.076 4.307 4.340 0.073 0.000 0.234 308 R C -0.012 176.342 176.300 0.090 0.000 1.134 308 R CA 1.182 57.341 56.100 0.099 0.000 0.952 308 R CB -0.100 30.260 30.300 0.100 0.000 0.850 308 R HN 0.673 nan 8.270 nan 0.000 0.433 309 Q N -0.792 119.070 119.800 0.103 0.000 2.534 309 Q HA 0.362 4.746 4.340 0.073 0.000 0.290 309 Q C -2.867 173.185 176.000 0.087 0.000 0.991 309 Q CA -2.400 53.454 55.803 0.086 0.000 0.783 309 Q CB 1.915 30.701 28.738 0.080 0.000 1.470 309 Q HN -0.106 nan 8.270 nan 0.000 0.406 310 P HA 0.011 nan 4.420 nan 0.000 0.262 310 P C -0.973 176.362 177.300 0.058 0.000 1.182 310 P CA 0.481 63.612 63.100 0.051 0.000 0.761 310 P CB 0.583 32.312 31.700 0.048 0.000 0.795 311 S N 2.255 117.971 115.700 0.027 0.000 2.599 311 S HA 0.745 5.259 4.470 0.073 0.000 0.287 311 S C -0.292 174.289 174.600 -0.032 0.000 1.105 311 S CA -0.633 57.591 58.200 0.041 0.000 0.899 311 S CB 1.309 64.574 63.200 0.108 0.000 1.100 311 S HN 0.263 nan 8.310 nan 0.000 0.482 312 I N 1.940 122.487 120.570 -0.038 0.000 2.607 312 I HA 0.445 4.659 4.170 0.073 0.000 0.290 312 I C -0.869 175.196 176.117 -0.086 0.000 1.129 312 I CA -0.395 60.794 61.300 -0.184 0.000 1.042 312 I CB 2.000 39.850 38.000 -0.249 0.000 1.242 312 I HN 0.431 nan 8.210 nan 0.000 0.421 313 M N 7.041 126.575 119.600 -0.111 0.000 2.383 313 M HA 0.611 5.134 4.480 0.073 0.000 0.325 313 M C -2.141 174.126 176.300 -0.055 0.000 1.092 313 M CA -0.860 54.441 55.300 0.002 0.000 0.961 313 M CB 2.455 35.067 32.600 0.020 0.000 1.672 313 M HN 0.592 nan 8.290 nan 0.000 0.438 314 L N 5.208 126.443 121.223 0.020 0.000 2.362 314 L HA 0.576 4.960 4.340 0.073 0.000 0.275 314 L C -1.137 175.769 176.870 0.061 0.000 0.998 314 L CA -0.239 54.602 54.840 0.002 0.000 0.820 314 L CB 1.622 43.681 42.059 0.001 0.000 1.270 314 L HN 0.689 nan 8.230 nan 0.000 0.415 315 N N 4.096 122.820 118.700 0.040 0.000 2.503 315 N HA 0.412 5.196 4.740 0.073 0.000 0.267 315 N C -0.763 174.767 175.510 0.032 0.000 1.214 315 N CA 0.041 53.131 53.050 0.067 0.000 0.959 315 N CB 1.205 39.714 38.487 0.037 0.000 1.142 315 N HN 0.641 nan 8.380 nan 0.000 0.455 316 I N 3.384 123.953 120.570 -0.003 0.000 2.337 316 I HA 0.239 4.452 4.170 0.073 0.000 0.285 316 I C -0.159 175.936 176.117 -0.038 0.000 1.041 316 I CA -0.458 60.828 61.300 -0.024 0.000 1.199 316 I CB 0.359 38.323 38.000 -0.059 0.000 1.370 316 I HN 0.185 nan 8.210 nan 0.000 0.470 317 I N 4.456 125.023 120.570 -0.004 0.000 2.428 317 I HA 0.341 4.555 4.170 0.073 0.000 0.296 317 I C 1.111 177.231 176.117 0.005 0.000 0.985 317 I CA -0.527 60.771 61.300 -0.004 0.000 1.260 317 I CB 1.041 39.048 38.000 0.013 0.000 1.389 317 I HN 0.491 nan 8.210 nan 0.000 0.484 318 G N 3.523 112.317 108.800 -0.010 0.000 2.178 318 G HA2 0.304 4.308 3.960 0.073 0.000 0.244 318 G HA3 0.304 4.308 3.960 0.073 0.000 0.244 318 G C 0.465 175.382 174.900 0.028 0.000 1.213 318 G CA 0.096 45.199 45.100 0.005 0.000 0.912 318 G HN 0.961 nan 8.290 nan 0.000 0.474 319 G N 0.920 109.747 108.800 0.045 0.000 2.782 319 G HA2 0.581 4.585 3.960 0.073 0.000 0.201 319 G HA3 0.581 4.585 3.960 0.073 0.000 0.201 319 G C 1.272 176.194 174.900 0.036 0.000 1.374 319 G CA 0.450 45.573 45.100 0.039 0.000 1.039 319 G HN 0.955 nan 8.290 nan 0.000 0.576 320 A N -0.623 122.215 122.820 0.031 0.000 1.840 320 A HA 0.515 4.879 4.320 0.073 0.000 0.214 320 A C 1.617 179.218 177.584 0.029 0.000 1.198 320 A CA 1.962 54.016 52.037 0.027 0.000 0.608 320 A CB -0.798 18.215 19.000 0.022 0.000 0.839 320 A HN 1.526 nan 8.150 nan 0.000 0.443 321 A N -0.683 122.156 122.820 0.030 0.000 2.288 321 A HA 0.615 4.978 4.320 0.073 0.000 0.320 321 A C -1.700 175.913 177.584 0.048 0.000 1.217 321 A CA -1.613 50.442 52.037 0.030 0.000 0.840 321 A CB 0.497 19.509 19.000 0.019 0.000 1.179 321 A HN 0.105 nan 8.150 nan 0.000 0.504 322 P HA -0.215 nan 4.420 nan 0.000 0.223 322 P C 0.440 177.843 177.300 0.171 0.000 1.138 322 P CA 1.906 65.067 63.100 0.102 0.000 0.787 322 P CB 0.138 31.882 31.700 0.074 0.000 0.752 323 D N -3.059 117.382 120.400 0.068 0.000 2.379 323 D HA -0.048 4.636 4.640 0.073 0.000 0.208 323 D C 1.421 177.639 176.300 -0.137 0.000 1.065 323 D CA 0.754 54.715 54.000 -0.065 0.000 0.848 323 D CB -1.191 39.576 40.800 -0.054 0.000 0.949 323 D HN 0.156 nan 8.370 nan 0.000 0.509 324 T N 0.340 114.893 114.554 -0.002 0.000 2.607 324 T HA -0.365 4.029 4.350 0.073 0.000 0.267 324 T C 2.084 176.763 174.700 -0.036 0.000 1.049 324 T CA 2.092 64.188 62.100 -0.006 0.000 1.162 324 T CB -1.444 67.449 68.868 0.041 0.000 0.863 324 T HN 0.448 nan 8.240 nan 0.000 0.424 325 H N 2.489 121.544 119.070 -0.026 0.000 2.444 325 H HA -0.129 4.470 4.556 0.072 0.000 0.294 325 H C 2.147 177.449 175.328 -0.045 0.000 1.125 325 H CA 1.826 57.850 56.048 -0.041 0.000 1.230 325 H CB -1.029 28.701 29.762 -0.054 0.000 1.361 325 H HN 0.447 nan 8.280 nan 0.000 0.508 326 L N 0.300 121.236 121.223 -0.479 0.000 2.291 326 L HA -0.110 4.274 4.340 0.073 0.000 0.214 326 L C 2.752 179.525 176.870 -0.160 0.000 1.120 326 L CA 0.989 55.626 54.840 -0.338 0.000 0.799 326 L CB -0.266 41.553 42.059 -0.400 0.000 0.925 326 L HN 0.267 nan 8.230 nan 0.000 0.446 327 Q N -0.138 119.587 119.800 -0.123 0.000 2.123 327 Q HA -0.035 4.349 4.340 0.073 0.000 0.196 327 Q C 2.529 178.503 176.000 -0.044 0.000 0.958 327 Q CA 1.247 57.009 55.803 -0.068 0.000 0.841 327 Q CB -0.192 28.517 28.738 -0.048 0.000 0.915 327 Q HN 0.488 nan 8.270 nan 0.000 0.455 328 A N 1.247 124.048 122.820 -0.032 0.000 1.883 328 A HA -0.213 4.150 4.320 0.073 0.000 0.217 328 A C 2.276 179.848 177.584 -0.020 0.000 1.186 328 A CA 1.897 53.928 52.037 -0.010 0.000 0.624 328 A CB -0.998 18.011 19.000 0.015 0.000 0.822 328 A HN 0.401 nan 8.150 nan 0.000 0.444 329 A N -0.720 122.079 122.820 -0.035 0.000 1.898 329 A HA -0.139 4.224 4.320 0.073 0.000 0.216 329 A C 2.023 179.580 177.584 -0.044 0.000 1.181 329 A CA 1.728 53.740 52.037 -0.041 0.000 0.620 329 A CB -0.566 18.404 19.000 -0.051 0.000 0.819 329 A HN 0.663 nan 8.150 nan 0.000 0.442 330 E N -0.596 119.573 120.200 -0.052 0.000 2.118 330 E HA -0.239 4.154 4.350 0.073 0.000 0.195 330 E C 2.028 178.608 176.600 -0.034 0.000 0.992 330 E CA 1.377 57.750 56.400 -0.046 0.000 0.804 330 E CB -0.331 29.338 29.700 -0.051 0.000 0.741 330 E HN 0.652 nan 8.360 nan 0.000 0.458 331 C N 0.209 119.492 119.300 -0.028 0.000 2.436 331 C HA -0.007 4.496 4.460 0.073 0.000 0.277 331 C C 2.890 177.869 174.990 -0.018 0.000 1.241 331 C CA 1.327 60.333 59.018 -0.019 0.000 1.721 331 C CB -1.205 26.528 27.740 -0.012 0.000 2.043 331 C HN 0.585 nan 8.230 nan 0.000 0.472 332 A N 0.613 123.423 122.820 -0.017 0.000 2.032 332 A HA -0.131 4.233 4.320 0.073 0.000 0.221 332 A C 2.201 179.770 177.584 -0.024 0.000 1.165 332 A CA 1.976 54.004 52.037 -0.015 0.000 0.645 332 A CB -0.815 18.176 19.000 -0.016 0.000 0.807 332 A HN 0.747 nan 8.150 nan 0.000 0.453 333 L N -0.847 120.358 121.223 -0.030 0.000 2.127 333 L HA -0.161 4.223 4.340 0.073 0.000 0.211 333 L C 2.186 179.036 176.870 -0.034 0.000 1.089 333 L CA 1.566 56.386 54.840 -0.034 0.000 0.757 333 L CB -0.309 41.729 42.059 -0.035 0.000 0.899 333 L HN 0.321 nan 8.230 nan 0.000 0.434 334 S N -0.874 114.808 115.700 -0.030 0.000 2.577 334 S HA 0.230 4.744 4.470 0.073 0.000 0.219 334 S C 0.689 175.266 174.600 -0.039 0.000 0.962 334 S CA -0.269 57.912 58.200 -0.032 0.000 0.921 334 S CB 0.192 63.378 63.200 -0.024 0.000 0.789 334 S HN 0.052 nan 8.310 nan 0.000 0.497 335 I N 3.681 124.228 120.570 -0.038 0.000 2.395 335 I HA 0.286 4.500 4.170 0.073 0.000 0.289 335 I C -2.476 173.585 176.117 -0.094 0.000 1.023 335 I CA -2.936 58.336 61.300 -0.046 0.000 1.350 335 I CB 0.220 38.211 38.000 -0.014 0.000 1.409 335 I HN -0.144 nan 8.210 nan 0.000 0.507 336 P HA 0.118 nan 4.420 nan 0.000 0.267 336 P C -0.020 177.120 177.300 -0.267 0.000 1.205 336 P CA 0.226 63.127 63.100 -0.333 0.000 0.765 336 P CB 0.234 31.473 31.700 -0.767 0.000 0.828 337 N N -0.411 118.207 118.700 -0.136 0.000 2.708 337 N HA -0.206 4.577 4.740 0.073 0.000 0.251 337 N C -0.196 175.326 175.510 0.020 0.000 1.123 337 N CA 1.282 54.317 53.050 -0.026 0.000 0.739 337 N CB -1.873 36.638 38.487 0.039 0.000 1.113 337 N HN 0.564 nan 8.380 nan 0.000 0.561 338 A N 0.202 123.021 122.820 -0.001 0.000 2.302 338 A HA 0.494 4.857 4.320 0.073 0.000 0.295 338 A C 0.591 178.192 177.584 0.027 0.000 1.235 338 A CA -0.015 52.038 52.037 0.026 0.000 0.876 338 A CB 0.606 19.612 19.000 0.010 0.000 1.133 338 A HN 0.218 nan 8.150 nan 0.000 0.533 339 S N 3.509 119.251 115.700 0.070 0.000 2.422 339 S HA 0.508 5.021 4.470 0.073 0.000 0.298 339 S C -0.176 174.464 174.600 0.066 0.000 1.118 339 S CA -0.568 57.669 58.200 0.063 0.000 1.083 339 S CB -0.367 62.916 63.200 0.138 0.000 0.971 339 S HN 0.496 nan 8.310 nan 0.000 0.478 340 I N 6.228 126.760 120.570 -0.063 0.000 2.371 340 I HA 0.285 4.499 4.170 0.073 0.000 0.290 340 I C 0.289 176.220 176.117 -0.309 0.000 1.028 340 I CA -0.274 60.956 61.300 -0.116 0.000 1.345 340 I CB 0.541 38.479 38.000 -0.105 0.000 1.407 340 I HN 0.569 nan 8.210 nan 0.000 0.501 341 H N 7.606 126.491 119.070 -0.308 0.000 2.762 341 H HA 0.431 5.032 4.556 0.073 0.000 0.310 341 H C -0.808 174.336 175.328 -0.306 0.000 1.004 341 H CA -0.598 55.241 56.048 -0.348 0.000 1.267 341 H CB 1.670 31.005 29.762 -0.712 0.000 1.437 341 H HN 0.393 nan 8.280 nan 0.000 0.498 342 L N 3.348 124.518 121.223 -0.089 0.000 2.282 342 L HA 0.213 4.597 4.340 0.073 0.000 0.288 342 L C 0.698 177.638 176.870 0.116 0.000 1.033 342 L CA -0.560 54.229 54.840 -0.085 0.000 0.807 342 L CB 1.297 43.338 42.059 -0.029 0.000 1.209 342 L HN 0.685 nan 8.230 nan 0.000 0.423 343 Y N 0.626 120.909 120.300 -0.028 0.000 2.529 343 Y HA -0.103 4.490 4.550 0.072 0.000 0.290 343 Y C 1.731 177.606 175.900 -0.041 0.000 1.177 343 Y CA -0.139 57.936 58.100 -0.042 0.000 1.305 343 Y CB 0.420 38.855 38.460 -0.042 0.000 1.047 343 Y HN 0.835 nan 8.280 nan 0.000 0.522 344 S N 0.293 116.065 115.700 0.119 0.000 3.473 344 S HA -0.245 4.269 4.470 0.073 0.000 0.339 344 S C 1.031 175.661 174.600 0.051 0.000 1.148 344 S CA 0.693 58.933 58.200 0.066 0.000 0.969 344 S CB -1.061 62.164 63.200 0.041 0.000 0.936 344 S HN 0.552 nan 8.310 nan 0.000 0.530 345 K N 0.281 120.713 120.400 0.054 0.000 2.551 345 K HA 0.248 4.612 4.320 0.073 0.000 0.192 345 K C 1.638 178.242 176.600 0.008 0.000 1.027 345 K CA 0.470 56.774 56.287 0.028 0.000 1.059 345 K CB -0.223 32.294 32.500 0.028 0.000 0.831 345 K HN 0.723 nan 8.250 nan 0.000 0.508 346 G N 1.057 109.870 108.800 0.021 0.000 2.520 346 G HA2 -0.305 3.699 3.960 0.073 0.000 0.248 346 G HA3 -0.305 3.699 3.960 0.073 0.000 0.248 346 G C -0.463 174.463 174.900 0.043 0.000 1.161 346 G CA -0.315 44.806 45.100 0.034 0.000 0.946 346 G HN 0.381 nan 8.290 nan 0.000 0.565 347 A N 0.393 123.235 122.820 0.037 0.000 2.366 347 A HA 0.874 5.238 4.320 0.073 0.000 0.272 347 A C 0.973 178.562 177.584 0.009 0.000 1.135 347 A CA 1.258 53.327 52.037 0.053 0.000 0.804 347 A CB 0.380 19.413 19.000 0.055 0.000 1.064 347 A HN 2.499 nan 8.150 nan 0.000 0.499 348 A N 2.852 125.696 122.820 0.040 0.000 2.492 348 A HA 0.494 4.858 4.320 0.073 0.000 0.236 348 A C 0.449 178.041 177.584 0.013 0.000 1.078 348 A CA 0.434 52.475 52.037 0.007 0.000 0.773 348 A CB 0.148 19.215 19.000 0.111 0.000 1.023 348 A HN 0.782 nan 8.150 nan 0.000 0.504 349 K N 0.925 121.327 120.400 0.003 0.000 2.557 349 K HA 0.342 4.706 4.320 0.073 0.000 0.261 349 K C -3.123 173.485 176.600 0.012 0.000 0.932 349 K CA -1.716 54.578 56.287 0.011 0.000 0.829 349 K CB 2.084 34.588 32.500 0.006 0.000 1.358 349 K HN 0.287 nan 8.250 nan 0.000 0.430 350 P HA -0.038 nan 4.420 nan 0.000 0.263 350 P C 0.712 178.023 177.300 0.019 0.000 1.195 350 P CA 1.373 64.485 63.100 0.021 0.000 0.762 350 P CB 0.390 32.104 31.700 0.023 0.000 0.799 351 G N 2.741 111.552 108.800 0.018 0.000 2.245 351 G HA2 -0.329 3.674 3.960 0.073 0.000 0.264 351 G HA3 -0.329 3.674 3.960 0.073 0.000 0.264 351 G C 0.490 175.398 174.900 0.013 0.000 0.985 351 G CA 0.181 45.292 45.100 0.018 0.000 0.625 351 G HN 0.716 nan 8.290 nan 0.000 0.536 352 R N 1.456 121.959 120.500 0.006 0.000 2.590 352 R HA 0.385 4.768 4.340 0.073 0.000 0.274 352 R C 0.420 176.719 176.300 -0.001 0.000 1.061 352 R CA -0.068 56.035 56.100 0.004 0.000 1.081 352 R CB 0.293 30.587 30.300 -0.009 0.000 0.984 352 R HN 0.312 nan 8.270 nan 0.000 0.448 353 K N 5.423 125.846 120.400 0.038 0.000 2.316 353 K HA 0.109 4.472 4.320 0.073 0.000 0.289 353 K C 0.289 176.917 176.600 0.047 0.000 1.070 353 K CA -0.480 55.846 56.287 0.066 0.000 0.928 353 K CB 0.973 33.574 32.500 0.169 0.000 1.039 353 K HN 0.537 nan 8.250 nan 0.000 0.480 354 M N 1.143 120.651 119.600 -0.153 0.000 2.545 354 M HA 0.130 4.654 4.480 0.073 0.000 0.264 354 M C 0.978 176.871 176.300 -0.678 0.000 1.155 354 M CA 0.585 55.684 55.300 -0.335 0.000 1.162 354 M CB -0.109 32.233 32.600 -0.429 0.000 1.330 354 M HN 0.908 nan 8.290 nan 0.000 0.479 355 G N -0.829 107.433 108.800 -0.896 0.000 2.500 355 G HA2 0.490 4.494 3.960 0.073 0.000 0.299 355 G HA3 0.490 4.494 3.960 0.073 0.000 0.299 355 G C -1.528 172.999 174.900 -0.620 0.000 1.242 355 G CA -0.558 43.752 45.100 -1.318 0.000 0.859 355 G HN 0.469 nan 8.290 nan 0.000 0.481 356 H N -1.625 117.274 119.070 -0.286 0.000 3.037 356 H HA 0.649 5.248 4.556 0.073 0.000 0.336 356 H C -2.217 173.149 175.328 0.063 0.000 1.323 356 H CA -0.773 55.258 56.048 -0.027 0.000 1.159 356 H CB 1.387 31.224 29.762 0.125 0.000 1.882 356 H HN 0.530 nan 8.280 nan 0.000 0.535 357 I N 1.592 122.272 120.570 0.183 0.000 2.533 357 I HA 0.337 4.551 4.170 0.073 0.000 0.290 357 I C -0.394 175.857 176.117 0.224 0.000 1.056 357 I CA -0.228 61.158 61.300 0.143 0.000 1.057 357 I CB 2.402 40.442 38.000 0.066 0.000 1.240 357 I HN 0.596 nan 8.210 nan 0.000 0.423 358 T N 5.027 119.720 114.554 0.232 0.000 2.812 358 T HA 0.624 5.018 4.350 0.073 0.000 0.282 358 T C -0.594 174.190 174.700 0.140 0.000 0.990 358 T CA -0.525 61.694 62.100 0.198 0.000 0.960 358 T CB 1.688 70.703 68.868 0.246 0.000 0.948 358 T HN 0.181 nan 8.240 nan 0.000 0.438 359 V N 4.084 124.063 119.914 0.107 0.000 2.495 359 V HA 0.692 4.856 4.120 0.073 0.000 0.298 359 V C 0.452 176.617 176.094 0.117 0.000 1.031 359 V CA -0.731 61.633 62.300 0.107 0.000 0.871 359 V CB 1.921 33.805 31.823 0.102 0.000 0.988 359 V HN 1.113 nan 8.190 nan 0.000 0.432 360 T N 1.508 116.143 114.554 0.134 0.000 2.940 360 T HA 0.979 5.373 4.350 0.073 0.000 0.288 360 T C -0.407 174.384 174.700 0.153 0.000 1.045 360 T CA -0.482 61.695 62.100 0.128 0.000 1.018 360 T CB 2.313 71.253 68.868 0.120 0.000 1.151 360 T HN 1.350 nan 8.240 nan 0.000 0.529 361 A N 0.830 123.716 122.820 0.110 0.000 2.586 361 A HA 0.724 5.088 4.320 0.073 0.000 0.291 361 A C -2.671 174.952 177.584 0.066 0.000 1.062 361 A CA -1.337 50.757 52.037 0.095 0.000 0.666 361 A CB 0.530 19.542 19.000 0.021 0.000 1.281 361 A HN 0.501 nan 8.150 nan 0.000 0.421 362 P HA -0.025 nan 4.420 nan 0.000 0.218 362 P C 0.723 178.049 177.300 0.044 0.000 1.149 362 P CA 2.318 65.450 63.100 0.052 0.000 0.817 362 P CB 0.083 31.813 31.700 0.050 0.000 0.785 363 T N -5.825 108.750 114.554 0.034 0.000 2.907 363 T HA 0.447 4.841 4.350 0.073 0.000 0.292 363 T C 0.696 175.418 174.700 0.037 0.000 1.043 363 T CA -0.799 61.326 62.100 0.041 0.000 1.003 363 T CB 1.338 70.241 68.868 0.058 0.000 1.084 363 T HN -0.285 nan 8.240 nan 0.000 0.483 364 M N 1.103 120.737 119.600 0.056 0.000 2.159 364 M HA -0.007 4.516 4.480 0.073 0.000 0.263 364 M C 1.979 178.320 176.300 0.068 0.000 1.063 364 M CA 2.068 57.407 55.300 0.066 0.000 1.110 364 M CB -1.382 31.263 32.600 0.074 0.000 1.374 364 M HN 0.981 nan 8.290 nan 0.000 0.411 365 H N -0.062 118.998 119.070 -0.016 0.000 2.319 365 H HA -0.166 4.432 4.556 0.069 0.000 0.297 365 H C 1.931 177.217 175.328 -0.071 0.000 1.097 365 H CA 2.636 58.667 56.048 -0.029 0.000 1.285 365 H CB -0.331 29.414 29.762 -0.028 0.000 1.368 365 H HN 0.606 nan 8.280 nan 0.000 0.495 366 E N -0.373 119.719 120.200 -0.181 0.000 2.033 366 E HA -0.216 4.177 4.350 0.073 0.000 0.199 366 E C 2.370 178.657 176.600 -0.522 0.000 1.011 366 E CA 1.190 57.352 56.400 -0.397 0.000 0.815 366 E CB -0.345 29.188 29.700 -0.278 0.000 0.755 366 E HN 0.610 nan 8.360 nan 0.000 0.451 367 A N 0.914 123.579 122.820 -0.259 0.000 1.986 367 A HA -0.272 4.092 4.320 0.073 0.000 0.220 367 A C 1.893 179.438 177.584 -0.065 0.000 1.171 367 A CA 1.696 53.665 52.037 -0.113 0.000 0.640 367 A CB -0.492 18.516 19.000 0.013 0.000 0.811 367 A HN 0.278 nan 8.150 nan 0.000 0.451 368 E N -0.946 119.206 120.200 -0.080 0.000 2.072 368 E HA -0.111 4.283 4.350 0.073 0.000 0.190 368 E C 2.117 178.676 176.600 -0.068 0.000 0.982 368 E CA 1.530 57.920 56.400 -0.016 0.000 0.803 368 E CB -0.278 29.424 29.700 0.003 0.000 0.755 368 E HN 0.662 nan 8.360 nan 0.000 0.453 369 T N 0.192 114.617 114.554 -0.214 0.000 2.643 369 T HA -0.171 4.223 4.350 0.073 0.000 0.264 369 T C 1.652 176.345 174.700 -0.012 0.000 1.045 369 T CA 1.411 63.403 62.100 -0.180 0.000 1.155 369 T CB -0.616 68.061 68.868 -0.318 0.000 0.863 369 T HN 0.361 nan 8.240 nan 0.000 0.420 370 H N -0.000 119.041 119.070 -0.049 0.000 2.353 370 H HA -0.025 4.574 4.556 0.073 0.000 0.298 370 H C 2.300 177.622 175.328 -0.009 0.000 1.103 370 H CA 1.284 57.319 56.048 -0.021 0.000 1.293 370 H CB -0.095 29.660 29.762 -0.011 0.000 1.372 370 H HN 0.210 nan 8.280 nan 0.000 0.501 371 I N 0.404 121.054 120.570 0.133 0.000 2.716 371 I HA -0.191 4.022 4.170 0.073 0.000 0.259 371 I C 2.348 178.497 176.117 0.054 0.000 1.172 371 I CA 0.350 61.696 61.300 0.077 0.000 1.478 371 I CB 0.107 38.140 38.000 0.055 0.000 1.104 371 I HN 0.177 nan 8.210 nan 0.000 0.439 372 Q N 1.644 121.473 119.800 0.048 0.000 2.142 372 Q HA -0.233 4.151 4.340 0.073 0.000 0.213 372 Q C -0.869 175.154 176.000 0.038 0.000 1.004 372 Q CA 2.647 58.475 55.803 0.042 0.000 0.883 372 Q CB -1.551 27.206 28.738 0.031 0.000 0.939 372 Q HN 0.319 nan 8.270 nan 0.000 0.413 373 P HA -0.076 nan 4.420 nan 0.000 0.218 373 P C 1.293 178.608 177.300 0.024 0.000 1.152 373 P CA 0.818 63.934 63.100 0.027 0.000 0.826 373 P CB -0.174 31.541 31.700 0.024 0.000 0.790 374 L N -0.585 120.654 121.223 0.026 0.000 2.141 374 L HA -0.081 4.303 4.340 0.073 0.000 0.209 374 L C 2.032 178.916 176.870 0.023 0.000 1.094 374 L CA 1.666 56.518 54.840 0.020 0.000 0.763 374 L CB -1.019 41.052 42.059 0.020 0.000 0.908 374 L HN -0.155 nan 8.230 nan 0.000 0.437 375 I N -0.583 120.005 120.570 0.030 0.000 2.315 375 I HA -0.213 4.001 4.170 0.073 0.000 0.248 375 I C 1.761 177.897 176.117 0.031 0.000 1.117 375 I CA 1.090 62.410 61.300 0.033 0.000 1.404 375 I CB -0.820 37.207 38.000 0.045 0.000 1.071 375 I HN 0.250 nan 8.210 nan 0.000 0.419 376 D N 0.950 121.367 120.400 0.029 0.000 2.219 376 D HA -0.095 4.589 4.640 0.073 0.000 0.205 376 D C 2.382 178.695 176.300 0.021 0.000 0.970 376 D CA 0.936 54.951 54.000 0.026 0.000 0.851 376 D CB -0.087 40.728 40.800 0.024 0.000 0.943 376 D HN 0.170 nan 8.370 nan 0.000 0.488 377 V N 0.455 120.380 119.914 0.018 0.000 2.453 377 V HA -0.150 4.014 4.120 0.073 0.000 0.247 377 V C 2.558 178.661 176.094 0.015 0.000 1.048 377 V CA 0.782 63.090 62.300 0.013 0.000 1.049 377 V CB -0.036 31.792 31.823 0.008 0.000 0.672 377 V HN 0.043 nan 8.190 nan 0.000 0.457 378 V N 0.075 120.000 119.914 0.018 0.000 2.307 378 V HA -0.233 3.931 4.120 0.073 0.000 0.245 378 V C 2.285 178.393 176.094 0.022 0.000 1.045 378 V CA 2.168 64.480 62.300 0.020 0.000 1.024 378 V CB -0.618 31.218 31.823 0.022 0.000 0.651 378 V HN 0.562 nan 8.190 nan 0.000 0.449 379 D N -0.098 120.317 120.400 0.025 0.000 2.160 379 D HA -0.152 4.532 4.640 0.073 0.000 0.189 379 D C 1.456 177.770 176.300 0.022 0.000 1.003 379 D CA 0.997 55.013 54.000 0.027 0.000 0.846 379 D CB -0.419 40.399 40.800 0.029 0.000 0.949 379 D HN 0.360 nan 8.370 nan 0.000 0.446 380 R N 0.000 120.512 120.500 0.019 0.000 2.786 380 R HA 0.000 4.384 4.340 0.073 0.000 0.208 380 R CA 0.000 56.110 56.100 0.016 0.000 0.921 380 R CB 0.000 30.308 30.300 0.013 0.000 0.687 380 R HN 0.000 nan 8.270 nan 0.000 0.535