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 1b3k_1_C DATA FIRST_RESID 7 DATA SEQUENCE YVAHLASDFG VRVFQQVAQA SKDRNVVFSP YGVASVLAML QLTTGGETQQ DATA SEQUENCE QIQAAMGFKI DDKGMAPALR HLYKELMGPW NKDEISTTDA IFVQRDLKLV DATA SEQUENCE QGFMPHFFRL FRSTVKQVDF SEVERARFII NDWVKTHTKG MISHLLGTGA DATA SEQUENCE VDQLTRLVLV NALYFNGQWK TPFPDSSTHR RLFHKSDGST VSVPMMAQTN DATA SEQUENCE KFNYTEFTTP DGHYYDILEL PYHGDTLSMF IAAPYEKEVP LSALTNILSA DATA SEQUENCE QLISHWKGNM TRLPRLLVLP KFSLETEVDL RKPLENLGMT DMFRQFQADF DATA SEQUENCE TSLSDQEPLH VALALQKVKI EVNESGTVAS SSTAVIVSAR MAPEEIIIDR DATA SEQUENCE PFLFVVRHNP TGTVLFMGQV MEP 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 7 Y HA 0.000 nan 4.550 nan 0.000 0.201 7 Y C 0.000 175.808 175.900 -0.153 0.000 1.272 7 Y CA 0.000 58.034 58.100 -0.110 0.000 1.940 7 Y CB 0.000 38.391 38.460 -0.115 0.000 1.050 8 V N 0.957 120.736 119.914 -0.224 0.000 2.374 8 V HA 0.045 4.165 4.120 0.000 0.000 0.241 8 V C 2.578 178.488 176.094 -0.306 0.000 1.034 8 V CA 1.895 63.933 62.300 -0.438 0.000 1.037 8 V CB -1.227 30.424 31.823 -0.288 0.000 0.682 8 V HN 0.380 nan 8.190 nan 0.000 0.463 9 A N -0.536 122.214 122.820 -0.116 0.000 1.940 9 A HA -0.300 4.020 4.320 0.000 0.000 0.219 9 A C 2.249 179.803 177.584 -0.050 0.000 1.176 9 A CA 2.104 54.121 52.037 -0.033 0.000 0.631 9 A CB -0.892 18.113 19.000 0.007 0.000 0.814 9 A HN 0.678 nan 8.150 nan 0.000 0.446 10 H N -0.185 118.792 119.070 -0.154 0.000 2.389 10 H HA 0.042 4.598 4.556 0.000 0.000 0.299 10 H C 1.868 177.088 175.328 -0.179 0.000 1.081 10 H CA 1.650 57.612 56.048 -0.144 0.000 1.345 10 H CB -0.090 29.593 29.762 -0.131 0.000 1.393 10 H HN 0.437 nan 8.280 nan 0.000 0.520 11 L N -0.204 120.915 121.223 -0.173 0.000 2.072 11 L HA -0.060 4.280 4.340 0.000 0.000 0.205 11 L C 2.970 179.840 176.870 0.000 0.000 1.079 11 L CA 0.867 55.590 54.840 -0.195 0.000 0.752 11 L CB -0.490 41.211 42.059 -0.597 0.000 0.906 11 L HN 0.221 nan 8.230 nan 0.000 0.436 12 A N -0.664 122.128 122.820 -0.046 0.000 1.933 12 A HA -0.171 4.149 4.320 0.000 0.000 0.218 12 A C 2.488 180.179 177.584 0.178 0.000 1.175 12 A CA 1.920 54.056 52.037 0.166 0.000 0.628 12 A CB -0.469 18.610 19.000 0.131 0.000 0.814 12 A HN 0.364 nan 8.150 nan 0.000 0.444 13 S N 0.175 115.904 115.700 0.048 0.000 2.348 13 S HA -0.151 4.319 4.470 0.000 0.000 0.221 13 S C 1.668 176.266 174.600 -0.003 0.000 1.033 13 S CA 1.461 59.658 58.200 -0.005 0.000 1.010 13 S CB -0.416 62.694 63.200 -0.150 0.000 0.891 13 S HN 0.608 nan 8.310 nan 0.000 0.442 14 D N 0.668 121.057 120.400 -0.019 0.000 2.097 14 D HA -0.060 4.580 4.640 0.000 0.000 0.195 14 D C 1.597 177.944 176.300 0.079 0.000 0.989 14 D CA 0.688 54.693 54.000 0.007 0.000 0.827 14 D CB -0.433 40.384 40.800 0.028 0.000 0.966 14 D HN 0.335 nan 8.370 nan 0.000 0.456 15 F N 1.560 121.545 119.950 0.058 0.000 2.120 15 F HA -0.144 4.383 4.527 0.000 0.000 0.300 15 F C 2.192 178.055 175.800 0.105 0.000 1.095 15 F CA 2.049 60.103 58.000 0.090 0.000 1.249 15 F CB -0.550 38.529 39.000 0.130 0.000 0.995 15 F HN -0.024 nan 8.300 nan 0.000 0.480 16 G N -0.514 108.293 108.800 0.012 0.000 2.421 16 G HA2 -0.133 3.827 3.960 0.000 0.000 0.217 16 G HA3 -0.133 3.827 3.960 0.000 0.000 0.217 16 G C 1.664 176.580 174.900 0.027 0.000 1.143 16 G CA 0.980 46.098 45.100 0.031 0.000 0.784 16 G HN 0.364 nan 8.290 nan 0.000 0.541 17 V N 0.298 120.206 119.914 -0.009 0.000 2.453 17 V HA -0.044 4.076 4.120 0.000 0.000 0.247 17 V C 2.684 178.753 176.094 -0.042 0.000 1.048 17 V CA 1.685 63.989 62.300 0.007 0.000 1.049 17 V CB -0.399 31.407 31.823 -0.029 0.000 0.672 17 V HN 0.334 nan 8.190 nan 0.000 0.457 18 R N -0.127 120.300 120.500 -0.121 0.000 2.152 18 R HA -0.107 4.233 4.340 0.000 0.000 0.232 18 R C 2.056 178.211 176.300 -0.243 0.000 1.117 18 R CA 1.239 57.245 56.100 -0.158 0.000 0.981 18 R CB -0.103 30.112 30.300 -0.141 0.000 0.870 18 R HN 0.425 nan 8.270 nan 0.000 0.451 19 V N 0.237 119.951 119.914 -0.334 0.000 2.649 19 V HA -0.152 3.968 4.120 0.000 0.000 0.248 19 V C 1.741 177.567 176.094 -0.447 0.000 1.054 19 V CA 1.168 63.268 62.300 -0.333 0.000 1.073 19 V CB -0.484 31.187 31.823 -0.254 0.000 0.699 19 V HN 0.290 nan 8.190 nan 0.000 0.463 20 F N 1.417 120.972 119.950 -0.659 0.000 2.146 20 F HA -0.151 4.376 4.527 -0.000 0.000 0.298 20 F C 2.407 177.933 175.800 -0.456 0.000 1.096 20 F CA 1.658 59.140 58.000 -0.863 0.000 1.275 20 F CB -0.380 38.262 39.000 -0.596 0.000 1.008 20 F HN 0.149 nan 8.300 nan 0.000 0.480 21 Q N -0.166 119.346 119.800 -0.480 0.000 2.152 21 Q HA -0.258 4.082 4.340 0.000 0.000 0.206 21 Q C 2.166 177.905 176.000 -0.435 0.000 0.985 21 Q CA 1.753 57.290 55.803 -0.444 0.000 0.863 21 Q CB -0.309 28.306 28.738 -0.204 0.000 0.904 21 Q HN 0.480 nan 8.270 nan 0.000 0.422 22 Q N -0.113 119.467 119.800 -0.367 0.000 2.020 22 Q HA -0.132 4.208 4.340 0.000 0.000 0.202 22 Q C 2.461 178.280 176.000 -0.301 0.000 0.982 22 Q CA 1.837 57.476 55.803 -0.274 0.000 0.838 22 Q CB -0.800 27.815 28.738 -0.205 0.000 0.899 22 Q HN 0.502 nan 8.270 nan 0.000 0.423 23 V N -1.263 118.420 119.914 -0.386 0.000 2.594 23 V HA -0.090 4.030 4.120 0.000 0.000 0.253 23 V C 2.149 178.036 176.094 -0.345 0.000 1.069 23 V CA 1.654 63.778 62.300 -0.294 0.000 1.082 23 V CB -1.225 30.462 31.823 -0.227 0.000 0.680 23 V HN 0.198 nan 8.190 nan 0.000 0.469 24 A N 0.486 122.942 122.820 -0.606 0.000 1.825 24 A HA -0.189 4.131 4.320 0.000 0.000 0.214 24 A C 2.197 179.614 177.584 -0.278 0.000 1.206 24 A CA 1.736 53.461 52.037 -0.520 0.000 0.609 24 A CB -0.869 17.646 19.000 -0.807 0.000 0.851 24 A HN 0.595 nan 8.150 nan 0.000 0.445 25 Q N -0.555 119.086 119.800 -0.265 0.000 2.449 25 Q HA -0.107 4.233 4.340 0.000 0.000 0.214 25 Q C 1.637 177.565 176.000 -0.120 0.000 0.986 25 Q CA 0.935 56.644 55.803 -0.156 0.000 0.893 25 Q CB -0.400 28.254 28.738 -0.140 0.000 0.940 25 Q HN 0.662 nan 8.270 nan 0.000 0.477 26 A N -0.227 122.511 122.820 -0.136 0.000 2.348 26 A HA 0.181 4.501 4.320 0.000 0.000 0.224 26 A C 0.570 178.114 177.584 -0.066 0.000 1.227 26 A CA -0.130 51.852 52.037 -0.091 0.000 0.885 26 A CB 0.731 19.676 19.000 -0.092 0.000 0.933 26 A HN 0.056 nan 8.150 nan 0.000 0.506 27 S N 0.346 116.002 115.700 -0.073 0.000 2.512 27 S HA 0.223 4.693 4.470 0.000 0.000 0.161 27 S C -0.408 174.173 174.600 -0.030 0.000 1.383 27 S CA -0.773 57.404 58.200 -0.040 0.000 1.248 27 S CB 0.312 63.496 63.200 -0.027 0.000 1.488 27 S HN 0.405 nan 8.310 nan 0.000 0.382 28 K N 2.527 122.911 120.400 -0.026 0.000 2.485 28 K HA 0.083 4.403 4.320 0.000 0.000 0.277 28 K C -0.333 176.269 176.600 0.003 0.000 0.990 28 K CA 0.703 56.982 56.287 -0.012 0.000 0.994 28 K CB -0.060 32.435 32.500 -0.008 0.000 0.906 28 K HN 0.320 nan 8.250 nan 0.000 0.488 29 D N 2.461 122.869 120.400 0.013 0.000 2.812 29 D HA -0.223 4.417 4.640 0.000 0.000 0.237 29 D C -1.008 175.308 176.300 0.027 0.000 1.162 29 D CA 0.997 55.012 54.000 0.025 0.000 0.740 29 D CB -0.805 40.009 40.800 0.024 0.000 1.000 29 D HN 0.569 nan 8.370 nan 0.000 0.416 30 R N 0.117 120.632 120.500 0.026 0.000 2.536 30 R HA 0.280 4.621 4.340 0.000 0.000 0.269 30 R C -0.715 175.606 176.300 0.036 0.000 1.113 30 R CA -0.928 55.190 56.100 0.030 0.000 0.948 30 R CB 0.986 31.301 30.300 0.025 0.000 1.237 30 R HN -0.120 nan 8.270 nan 0.000 0.441 31 N N 0.993 119.716 118.700 0.038 0.000 2.412 31 N HA 0.194 4.934 4.740 0.000 0.000 0.258 31 N C -1.115 174.454 175.510 0.097 0.000 1.236 31 N CA 0.284 53.361 53.050 0.045 0.000 0.882 31 N CB 1.089 39.597 38.487 0.034 0.000 1.066 31 N HN 0.294 nan 8.380 nan 0.000 0.465 32 V N 3.640 123.640 119.914 0.144 0.000 2.697 32 V HA 0.417 4.538 4.120 0.000 0.000 0.300 32 V C -1.286 174.992 176.094 0.307 0.000 1.115 32 V CA -0.602 61.831 62.300 0.221 0.000 0.912 32 V CB 1.601 33.551 31.823 0.212 0.000 1.024 32 V HN 0.271 nan 8.190 nan 0.000 0.431 33 V N 7.685 127.803 119.914 0.340 0.000 2.483 33 V HA 0.717 4.837 4.120 0.000 0.000 0.295 33 V C -0.493 175.868 176.094 0.445 0.000 1.035 33 V CA -0.420 62.119 62.300 0.397 0.000 0.896 33 V CB 1.571 33.645 31.823 0.419 0.000 0.986 33 V HN 0.832 nan 8.190 nan 0.000 0.447 34 F N 2.715 122.789 119.950 0.206 0.000 2.645 34 F HA 0.642 5.169 4.527 -0.000 0.000 0.310 34 F C -0.326 175.586 175.800 0.188 0.000 1.102 34 F CA -0.451 57.677 58.000 0.213 0.000 0.952 34 F CB 2.299 41.471 39.000 0.288 0.000 1.326 34 F HN 0.343 nan 8.300 nan 0.000 0.456 35 S N 4.942 120.482 115.700 -0.267 0.000 2.667 35 S HA 0.437 4.907 4.470 0.000 0.000 0.304 35 S C -2.316 172.241 174.600 -0.073 0.000 1.135 35 S CA -1.574 56.552 58.200 -0.123 0.000 1.125 35 S CB 1.165 64.257 63.200 -0.180 0.000 0.996 35 S HN 0.441 nan 8.310 nan 0.000 0.474 36 P HA -0.143 nan 4.420 nan 0.000 0.215 36 P C 0.975 178.367 177.300 0.153 0.000 1.153 36 P CA 0.838 64.094 63.100 0.260 0.000 0.853 36 P CB -0.050 31.733 31.700 0.140 0.000 0.788 37 Y N 0.752 121.018 120.300 -0.056 0.000 2.097 37 Y HA -0.171 4.379 4.550 0.000 0.000 0.282 37 Y C 2.423 178.314 175.900 -0.015 0.000 1.152 37 Y CA 2.122 60.189 58.100 -0.055 0.000 1.136 37 Y CB -1.255 37.104 38.460 -0.168 0.000 0.975 37 Y HN -0.137 nan 8.280 nan 0.000 0.498 38 G N -0.257 108.394 108.800 -0.248 0.000 2.514 38 G HA2 -0.322 3.638 3.960 0.000 0.000 0.217 38 G HA3 -0.322 3.638 3.960 0.000 0.000 0.217 38 G C 1.839 176.631 174.900 -0.180 0.000 1.198 38 G CA 1.498 46.430 45.100 -0.279 0.000 0.780 38 G HN 0.450 nan 8.290 nan 0.000 0.565 39 V N 1.307 121.167 119.914 -0.091 0.000 2.594 39 V HA 0.008 4.128 4.120 0.000 0.000 0.253 39 V C 3.095 179.309 176.094 0.200 0.000 1.069 39 V CA 2.336 64.678 62.300 0.070 0.000 1.082 39 V CB -0.572 31.359 31.823 0.179 0.000 0.680 39 V HN 0.465 nan 8.190 nan 0.000 0.469 40 A N -1.045 121.883 122.820 0.180 0.000 1.898 40 A HA -0.180 4.140 4.320 0.000 0.000 0.216 40 A C 2.528 180.126 177.584 0.023 0.000 1.181 40 A CA 2.172 54.362 52.037 0.256 0.000 0.620 40 A CB -0.863 18.287 19.000 0.250 0.000 0.819 40 A HN 0.583 nan 8.150 nan 0.000 0.442 41 S N -0.258 115.341 115.700 -0.168 0.000 2.335 41 S HA -0.153 4.317 4.470 0.000 0.000 0.216 41 S C 2.123 176.618 174.600 -0.175 0.000 1.032 41 S CA 2.260 60.332 58.200 -0.213 0.000 1.000 41 S CB -0.990 61.980 63.200 -0.384 0.000 0.928 41 S HN 0.949 nan 8.310 nan 0.000 0.434 42 V N 1.521 121.352 119.914 -0.138 0.000 2.278 42 V HA -0.200 3.920 4.120 0.000 0.000 0.251 42 V C 2.370 178.403 176.094 -0.102 0.000 1.062 42 V CA 2.252 64.486 62.300 -0.111 0.000 1.038 42 V CB -1.389 30.414 31.823 -0.033 0.000 0.646 42 V HN 0.551 nan 8.190 nan 0.000 0.447 43 L N 0.450 121.644 121.223 -0.049 0.000 2.201 43 L HA -0.028 4.312 4.340 0.000 0.000 0.212 43 L C 2.962 179.737 176.870 -0.158 0.000 1.105 43 L CA 1.321 56.117 54.840 -0.074 0.000 0.775 43 L CB -0.839 41.190 42.059 -0.051 0.000 0.913 43 L HN 0.470 nan 8.230 nan 0.000 0.440 44 A N -0.258 122.464 122.820 -0.165 0.000 2.015 44 A HA -0.173 4.147 4.320 0.000 0.000 0.219 44 A C 2.267 179.788 177.584 -0.106 0.000 1.163 44 A CA 1.435 53.399 52.037 -0.122 0.000 0.646 44 A CB -0.264 18.759 19.000 0.037 0.000 0.806 44 A HN 0.357 nan 8.150 nan 0.000 0.448 45 M N -1.688 117.688 119.600 -0.374 0.000 2.299 45 M HA 0.063 4.543 4.480 0.000 0.000 0.264 45 M C 2.024 178.335 176.300 0.017 0.000 1.095 45 M CA 0.793 55.733 55.300 -0.600 0.000 1.165 45 M CB -0.330 31.788 32.600 -0.803 0.000 1.349 45 M HN 0.380 nan 8.290 nan 0.000 0.446 46 L N 1.112 122.333 121.223 -0.003 0.000 2.263 46 L HA -0.217 4.123 4.340 0.000 0.000 0.216 46 L C 2.280 179.208 176.870 0.097 0.000 1.111 46 L CA 1.823 56.719 54.840 0.093 0.000 0.773 46 L CB -0.649 41.444 42.059 0.056 0.000 0.906 46 L HN 0.344 nan 8.230 nan 0.000 0.439 47 Q N -1.358 118.461 119.800 0.032 0.000 2.050 47 Q HA -0.232 4.108 4.340 0.000 0.000 0.202 47 Q C 2.174 178.225 176.000 0.086 0.000 0.980 47 Q CA 1.769 57.569 55.803 -0.005 0.000 0.840 47 Q CB -0.284 28.414 28.738 -0.066 0.000 0.898 47 Q HN 0.475 nan 8.270 nan 0.000 0.424 48 L N 0.604 121.962 121.223 0.226 0.000 2.131 48 L HA -0.155 4.185 4.340 0.000 0.000 0.210 48 L C 2.457 179.605 176.870 0.463 0.000 1.092 48 L CA 2.179 57.202 54.840 0.304 0.000 0.759 48 L CB -0.660 41.614 42.059 0.358 0.000 0.903 48 L HN 0.342 nan 8.230 nan 0.000 0.435 49 T N -5.050 109.759 114.554 0.425 0.000 2.985 49 T HA -0.068 4.282 4.350 0.000 0.000 0.266 49 T C 1.201 175.963 174.700 0.104 0.000 1.076 49 T CA 0.881 63.138 62.100 0.262 0.000 1.135 49 T CB -0.659 68.364 68.868 0.257 0.000 0.890 49 T HN 0.326 nan 8.240 nan 0.000 0.480 50 T N 0.928 115.447 114.554 -0.058 0.000 2.889 50 T HA 0.587 4.937 4.350 0.000 0.000 0.291 50 T C 0.043 174.624 174.700 -0.198 0.000 0.995 50 T CA -0.196 61.667 62.100 -0.396 0.000 1.092 50 T CB 0.632 69.158 68.868 -0.569 0.000 0.954 50 T HN 0.589 nan 8.240 nan 0.000 0.506 51 G N 1.516 110.187 108.800 -0.215 0.000 2.574 51 G HA2 0.652 4.612 3.960 0.000 0.000 0.299 51 G HA3 0.652 4.612 3.960 0.000 0.000 0.299 51 G C 0.317 175.150 174.900 -0.111 0.000 1.298 51 G CA 0.065 45.101 45.100 -0.107 0.000 0.952 51 G HN 1.263 nan 8.290 nan 0.000 0.477 52 G N 0.433 109.193 108.800 -0.067 0.000 2.578 52 G HA2 -0.244 3.716 3.960 0.000 0.000 0.275 52 G HA3 -0.244 3.716 3.960 0.000 0.000 0.275 52 G C 1.076 175.932 174.900 -0.073 0.000 1.271 52 G CA 0.739 45.806 45.100 -0.055 0.000 0.941 52 G HN 0.871 nan 8.290 nan 0.000 0.564 53 E N -0.715 119.452 120.200 -0.056 0.000 2.365 53 E HA -0.325 4.025 4.350 0.000 0.000 0.252 53 E C 2.598 179.151 176.600 -0.079 0.000 1.017 53 E CA 2.652 59.020 56.400 -0.052 0.000 1.051 53 E CB -1.601 28.076 29.700 -0.037 0.000 0.978 53 E HN 0.769 nan 8.360 nan 0.000 0.523 54 T N 1.731 116.216 114.554 -0.115 0.000 2.649 54 T HA -0.298 4.052 4.350 0.000 0.000 0.268 54 T C 1.946 176.539 174.700 -0.178 0.000 1.036 54 T CA 2.244 64.246 62.100 -0.163 0.000 1.157 54 T CB -0.389 68.302 68.868 -0.295 0.000 0.861 54 T HN 0.363 nan 8.240 nan 0.000 0.445 55 Q N 0.686 120.370 119.800 -0.194 0.000 2.045 55 Q HA -0.244 4.096 4.340 0.000 0.000 0.206 55 Q C 2.409 178.338 176.000 -0.119 0.000 0.991 55 Q CA 1.786 57.489 55.803 -0.166 0.000 0.851 55 Q CB -0.193 28.466 28.738 -0.132 0.000 0.911 55 Q HN 0.630 nan 8.270 nan 0.000 0.418 56 Q N -0.293 119.456 119.800 -0.086 0.000 2.124 56 Q HA -0.219 4.121 4.340 0.000 0.000 0.202 56 Q C 2.230 178.197 176.000 -0.056 0.000 0.977 56 Q CA 1.650 57.415 55.803 -0.062 0.000 0.850 56 Q CB -0.032 28.683 28.738 -0.039 0.000 0.901 56 Q HN 0.531 nan 8.270 nan 0.000 0.429 57 Q N 0.409 120.179 119.800 -0.049 0.000 2.045 57 Q HA -0.204 4.136 4.340 0.000 0.000 0.206 57 Q C 2.197 178.179 176.000 -0.031 0.000 0.991 57 Q CA 1.431 57.222 55.803 -0.019 0.000 0.851 57 Q CB -0.308 28.429 28.738 -0.002 0.000 0.911 57 Q HN 0.444 nan 8.270 nan 0.000 0.418 58 I N 0.841 121.367 120.570 -0.075 0.000 2.118 58 I HA -0.356 3.814 4.170 0.000 0.000 0.241 58 I C 2.568 178.564 176.117 -0.202 0.000 1.070 58 I CA 1.559 62.782 61.300 -0.128 0.000 1.327 58 I CB -0.500 37.397 38.000 -0.171 0.000 1.034 58 I HN 0.313 nan 8.210 nan 0.000 0.405 59 Q N 0.665 120.350 119.800 -0.191 0.000 2.045 59 Q HA -0.251 4.089 4.340 0.000 0.000 0.206 59 Q C 2.481 178.401 176.000 -0.133 0.000 0.991 59 Q CA 2.092 57.769 55.803 -0.211 0.000 0.851 59 Q CB -0.411 28.242 28.738 -0.142 0.000 0.911 59 Q HN 0.607 nan 8.270 nan 0.000 0.418 60 A N 1.226 124.011 122.820 -0.059 0.000 1.873 60 A HA -0.229 4.092 4.320 0.000 0.000 0.218 60 A C 2.346 179.945 177.584 0.024 0.000 1.193 60 A CA 1.988 54.023 52.037 -0.003 0.000 0.629 60 A CB -1.116 17.891 19.000 0.011 0.000 0.826 60 A HN 0.450 nan 8.150 nan 0.000 0.447 61 A N -1.040 121.798 122.820 0.031 0.000 1.978 61 A HA -0.110 4.210 4.320 0.000 0.000 0.220 61 A C 2.197 179.874 177.584 0.154 0.000 1.170 61 A CA 1.888 54.007 52.037 0.136 0.000 0.636 61 A CB -0.495 18.631 19.000 0.210 0.000 0.810 61 A HN 0.572 nan 8.150 nan 0.000 0.448 62 M N -2.363 117.147 119.600 -0.150 0.000 2.501 62 M HA 0.175 4.655 4.480 0.000 0.000 0.261 62 M C 1.515 177.869 176.300 0.090 0.000 1.129 62 M CA 0.857 55.985 55.300 -0.287 0.000 1.126 62 M CB 0.274 32.374 32.600 -0.833 0.000 1.359 62 M HN 0.631 nan 8.290 nan 0.000 0.471 63 G N 2.048 110.898 108.800 0.083 0.000 2.157 63 G HA2 -0.272 3.688 3.960 0.000 0.000 0.248 63 G HA3 -0.272 3.688 3.960 0.000 0.000 0.248 63 G C -0.126 174.996 174.900 0.369 0.000 0.979 63 G CA 0.310 45.542 45.100 0.222 0.000 0.650 63 G HN 0.560 nan 8.290 nan 0.000 0.529 64 F N -1.823 118.135 119.950 0.013 0.000 2.688 64 F HA 0.730 5.257 4.527 0.000 0.000 0.308 64 F C -0.819 174.990 175.800 0.015 0.000 1.117 64 F CA -2.263 55.772 58.000 0.059 0.000 0.976 64 F CB 0.711 39.766 39.000 0.092 0.000 1.291 64 F HN -0.020 nan 8.300 nan 0.000 0.439 65 K N 3.175 123.604 120.400 0.048 0.000 2.234 65 K HA 0.362 4.683 4.320 0.000 0.000 0.277 65 K C 0.637 177.267 176.600 0.050 0.000 1.038 65 K CA -0.722 55.535 56.287 -0.051 0.000 0.888 65 K CB 2.292 34.794 32.500 0.003 0.000 1.091 65 K HN 0.781 nan 8.250 nan 0.000 0.467 66 I N 2.380 122.930 120.570 -0.035 0.000 2.248 66 I HA -0.275 3.895 4.170 0.000 0.000 0.248 66 I C 1.290 177.434 176.117 0.045 0.000 1.107 66 I CA 1.908 63.257 61.300 0.081 0.000 1.373 66 I CB -0.088 37.961 38.000 0.081 0.000 1.055 66 I HN 0.663 nan 8.210 nan 0.000 0.418 67 D N 0.355 120.765 120.400 0.017 0.000 2.363 67 D HA -0.055 4.585 4.640 0.000 0.000 0.226 67 D C 0.130 176.452 176.300 0.036 0.000 1.020 67 D CA 0.228 54.237 54.000 0.015 0.000 0.892 67 D CB -0.216 40.606 40.800 0.038 0.000 0.900 67 D HN 0.373 nan 8.370 nan 0.000 0.531 68 D N 0.695 121.130 120.400 0.058 0.000 2.345 68 D HA 0.016 4.656 4.640 0.000 0.000 0.247 68 D C 0.384 176.712 176.300 0.047 0.000 1.108 68 D CA -0.221 53.813 54.000 0.056 0.000 0.894 68 D CB 0.996 41.844 40.800 0.081 0.000 1.203 68 D HN -0.103 nan 8.370 nan 0.000 0.430 69 K N 0.459 120.874 120.400 0.025 0.000 2.511 69 K HA 0.178 4.498 4.320 0.000 0.000 0.280 69 K C 1.042 177.652 176.600 0.017 0.000 1.008 69 K CA 1.014 57.308 56.287 0.011 0.000 1.050 69 K CB 0.041 32.541 32.500 -0.000 0.000 0.889 69 K HN 0.599 nan 8.250 nan 0.000 0.484 70 G N 3.747 112.553 108.800 0.010 0.000 2.358 70 G HA2 -0.313 3.647 3.960 0.000 0.000 0.224 70 G HA3 -0.313 3.647 3.960 0.000 0.000 0.224 70 G C 0.954 175.871 174.900 0.029 0.000 1.073 70 G CA 0.330 45.438 45.100 0.013 0.000 0.635 70 G HN 0.464 nan 8.290 nan 0.000 0.509 71 M N 1.183 120.820 119.600 0.062 0.000 2.200 71 M HA 0.071 4.551 4.480 0.000 0.000 0.261 71 M C 3.105 179.449 176.300 0.074 0.000 1.074 71 M CA 2.793 58.151 55.300 0.097 0.000 1.098 71 M CB -1.905 30.828 32.600 0.221 0.000 1.268 71 M HN 0.870 nan 8.290 nan 0.000 0.432 72 A N 1.303 124.145 122.820 0.037 0.000 1.884 72 A HA -0.171 4.149 4.320 0.000 0.000 0.219 72 A C -0.032 177.535 177.584 -0.027 0.000 1.197 72 A CA 2.437 54.448 52.037 -0.044 0.000 0.637 72 A CB -2.396 16.451 19.000 -0.255 0.000 0.827 72 A HN 0.471 nan 8.150 nan 0.000 0.450 73 P HA -0.147 nan 4.420 nan 0.000 0.218 73 P C 1.590 178.926 177.300 0.061 0.000 1.149 73 P CA 1.902 65.003 63.100 0.002 0.000 0.817 73 P CB -0.174 31.523 31.700 -0.005 0.000 0.785 74 A N 0.821 123.669 122.820 0.046 0.000 1.865 74 A HA -0.164 4.156 4.320 0.000 0.000 0.217 74 A C 2.516 180.167 177.584 0.112 0.000 1.191 74 A CA 1.656 53.718 52.037 0.043 0.000 0.623 74 A CB -1.659 17.339 19.000 -0.003 0.000 0.826 74 A HN 0.120 nan 8.150 nan 0.000 0.444 75 L N -1.020 120.274 121.223 0.119 0.000 2.042 75 L HA -0.244 4.096 4.340 0.000 0.000 0.210 75 L C 2.900 179.908 176.870 0.230 0.000 1.076 75 L CA 1.647 56.599 54.840 0.187 0.000 0.749 75 L CB -0.607 41.575 42.059 0.204 0.000 0.893 75 L HN 0.389 nan 8.230 nan 0.000 0.432 76 R N -1.127 119.475 120.500 0.170 0.000 2.083 76 R HA -0.228 4.113 4.340 0.000 0.000 0.237 76 R C 2.377 178.809 176.300 0.220 0.000 1.137 76 R CA 1.619 57.815 56.100 0.161 0.000 0.951 76 R CB -0.848 29.488 30.300 0.060 0.000 0.851 76 R HN 0.469 nan 8.270 nan 0.000 0.434 77 H N 1.543 120.670 119.070 0.095 0.000 2.251 77 H HA -0.185 4.371 4.556 0.000 0.000 0.294 77 H C 2.078 177.460 175.328 0.090 0.000 1.078 77 H CA 2.119 58.217 56.048 0.082 0.000 1.246 77 H CB -0.378 29.418 29.762 0.056 0.000 1.358 77 H HN 0.127 nan 8.280 nan 0.000 0.488 78 L N 0.613 122.093 121.223 0.429 0.000 2.043 78 L HA -0.229 4.111 4.340 0.000 0.000 0.212 78 L C 2.618 179.542 176.870 0.091 0.000 1.075 78 L CA 2.266 57.258 54.840 0.253 0.000 0.752 78 L CB -1.476 40.691 42.059 0.181 0.000 0.891 78 L HN 0.362 nan 8.230 nan 0.000 0.432 79 Y N 0.442 120.809 120.300 0.111 0.000 2.128 79 Y HA -0.327 4.223 4.550 0.000 0.000 0.284 79 Y C 2.736 178.659 175.900 0.038 0.000 1.154 79 Y CA 2.573 60.741 58.100 0.113 0.000 1.149 79 Y CB -0.267 38.281 38.460 0.148 0.000 0.976 79 Y HN 0.288 nan 8.280 nan 0.000 0.505 80 K N 0.308 120.742 120.400 0.056 0.000 2.002 80 K HA -0.267 4.053 4.320 0.000 0.000 0.209 80 K C 2.234 178.767 176.600 -0.111 0.000 1.048 80 K CA 1.891 58.156 56.287 -0.036 0.000 0.930 80 K CB -0.372 32.129 32.500 0.001 0.000 0.714 80 K HN 0.478 nan 8.250 nan 0.000 0.438 81 E N 0.385 120.523 120.200 -0.104 0.000 2.265 81 E HA -0.175 4.175 4.350 0.000 0.000 0.196 81 E C 1.882 178.569 176.600 0.144 0.000 0.996 81 E CA 0.644 57.050 56.400 0.011 0.000 0.832 81 E CB 0.079 29.783 29.700 0.007 0.000 0.756 81 E HN 0.342 nan 8.360 nan 0.000 0.491 82 L N -0.224 120.946 121.223 -0.088 0.000 2.102 82 L HA -0.058 4.282 4.340 0.000 0.000 0.202 82 L C 2.004 178.784 176.870 -0.151 0.000 1.076 82 L CA 0.467 55.287 54.840 -0.034 0.000 0.761 82 L CB -0.135 41.740 42.059 -0.306 0.000 0.921 82 L HN 0.203 nan 8.230 nan 0.000 0.444 83 M N 0.633 120.026 119.600 -0.346 0.000 2.654 83 M HA 0.125 4.605 4.480 0.000 0.000 0.217 83 M C 1.165 177.285 176.300 -0.300 0.000 1.183 83 M CA -0.026 55.056 55.300 -0.363 0.000 0.991 83 M CB -1.715 30.652 32.600 -0.389 0.000 1.749 83 M HN 0.103 nan 8.290 nan 0.000 0.475 84 G N 1.892 110.537 108.800 -0.258 0.000 2.443 84 G HA2 0.077 4.037 3.960 0.000 0.000 0.286 84 G HA3 0.077 4.037 3.960 0.000 0.000 0.286 84 G C -1.617 173.094 174.900 -0.314 0.000 1.393 84 G CA -0.504 44.499 45.100 -0.161 0.000 1.080 84 G HN 0.241 nan 8.290 nan 0.000 0.566 85 P HA -0.003 nan 4.420 nan 0.000 0.217 85 P C 1.844 179.069 177.300 -0.125 0.000 1.154 85 P CA 1.371 64.413 63.100 -0.095 0.000 0.841 85 P CB -0.054 31.664 31.700 0.031 0.000 0.790 86 W N 0.621 121.942 121.300 0.035 0.000 2.363 86 W HA -0.130 4.530 4.660 0.000 0.000 0.296 86 W C 1.381 178.006 176.519 0.177 0.000 1.212 86 W CA 0.753 58.134 57.345 0.060 0.000 1.260 86 W CB -2.215 27.235 29.460 -0.016 0.000 1.131 86 W HN -0.017 nan 8.180 nan 0.000 0.530 87 N N 2.411 120.199 118.700 -1.520 0.000 2.112 87 N HA -0.343 4.398 4.740 0.000 0.000 0.200 87 N C 1.006 176.265 175.510 -0.418 0.000 1.011 87 N CA 3.230 55.461 53.050 -1.366 0.000 0.891 87 N CB -0.769 37.075 38.487 -1.071 0.000 1.060 87 N HN 0.295 nan 8.380 nan 0.000 0.478 88 K N -0.052 120.196 120.400 -0.253 0.000 3.096 88 K HA -0.238 4.082 4.320 0.000 0.000 0.266 88 K C -0.930 175.588 176.600 -0.136 0.000 1.043 88 K CA 0.965 57.185 56.287 -0.111 0.000 0.758 88 K CB -1.374 31.131 32.500 0.010 0.000 1.260 88 K HN 0.446 nan 8.250 nan 0.000 0.481 89 D N -1.160 119.151 120.400 -0.148 0.000 2.983 89 D HA -0.195 4.445 4.640 0.000 0.000 0.225 89 D C 0.386 176.633 176.300 -0.088 0.000 1.174 89 D CA 1.782 55.723 54.000 -0.100 0.000 0.831 89 D CB -0.553 40.198 40.800 -0.081 0.000 1.104 89 D HN 0.764 nan 8.370 nan 0.000 0.421 90 E N -0.497 119.618 120.200 -0.141 0.000 2.250 90 E HA 0.190 4.540 4.350 0.000 0.000 0.192 90 E C 1.017 177.560 176.600 -0.094 0.000 0.986 90 E CA 0.452 56.722 56.400 -0.217 0.000 0.849 90 E CB 1.077 30.640 29.700 -0.228 0.000 0.797 90 E HN 0.503 nan 8.360 nan 0.000 0.482 91 I N 0.266 120.882 120.570 0.076 0.000 2.607 91 I HA 0.252 4.422 4.170 0.000 0.000 0.290 91 I C -1.476 174.751 176.117 0.183 0.000 1.129 91 I CA -0.501 60.955 61.300 0.260 0.000 1.042 91 I CB 2.037 40.310 38.000 0.455 0.000 1.242 91 I HN -0.182 nan 8.210 nan 0.000 0.421 92 S N 4.099 119.966 115.700 0.278 0.000 2.568 92 S HA 0.773 5.243 4.470 0.000 0.000 0.302 92 S C -0.686 174.084 174.600 0.283 0.000 1.082 92 S CA -0.523 57.815 58.200 0.230 0.000 1.009 92 S CB 2.043 65.380 63.200 0.229 0.000 1.069 92 S HN 0.724 nan 8.310 nan 0.000 0.500 93 T N 0.462 115.171 114.554 0.259 0.000 2.889 93 T HA 0.724 5.074 4.350 0.000 0.000 0.315 93 T C -1.483 173.413 174.700 0.326 0.000 1.291 93 T CA -0.290 61.994 62.100 0.308 0.000 1.028 93 T CB 1.953 71.037 68.868 0.359 0.000 1.235 93 T HN 0.628 nan 8.240 nan 0.000 0.491 94 T N 2.494 117.218 114.554 0.284 0.000 2.977 94 T HA 0.535 4.885 4.350 0.000 0.000 0.345 94 T C -2.113 172.723 174.700 0.225 0.000 1.562 94 T CA -0.532 61.739 62.100 0.285 0.000 1.090 94 T CB 1.410 70.449 68.868 0.285 0.000 1.383 94 T HN 0.745 nan 8.240 nan 0.000 0.484 95 D N 0.995 121.514 120.400 0.198 0.000 2.533 95 D HA 0.919 5.559 4.640 0.000 0.000 0.247 95 D C -0.866 175.455 176.300 0.035 0.000 1.056 95 D CA -0.324 53.722 54.000 0.078 0.000 1.054 95 D CB 1.921 42.697 40.800 -0.041 0.000 1.400 95 D HN 0.843 nan 8.370 nan 0.000 0.533 96 A N 0.355 123.099 122.820 -0.128 0.000 2.581 96 A HA 0.453 4.774 4.320 0.000 0.000 0.309 96 A C -1.843 175.502 177.584 -0.397 0.000 1.022 96 A CA -0.613 51.144 52.037 -0.466 0.000 0.833 96 A CB 0.209 18.695 19.000 -0.856 0.000 1.208 96 A HN 0.434 nan 8.150 nan 0.000 0.388 97 I N 2.150 122.381 120.570 -0.566 0.000 2.436 97 I HA 0.564 4.734 4.170 0.000 0.000 0.289 97 I C -1.224 174.568 176.117 -0.542 0.000 1.010 97 I CA -0.475 60.612 61.300 -0.355 0.000 1.098 97 I CB 1.612 39.445 38.000 -0.279 0.000 1.266 97 I HN 0.533 nan 8.210 nan 0.000 0.434 98 F N 6.056 125.890 119.950 -0.194 0.000 2.444 98 F HA 0.612 5.140 4.527 0.001 0.000 0.342 98 F C 0.042 175.818 175.800 -0.041 0.000 1.121 98 F CA -0.918 56.993 58.000 -0.149 0.000 0.997 98 F CB 1.689 40.648 39.000 -0.068 0.000 1.130 98 F HN 0.088 nan 8.300 nan 0.000 0.454 99 V N 2.990 122.919 119.914 0.025 0.000 2.914 99 V HA 0.475 4.596 4.120 0.000 0.000 0.314 99 V C -0.765 175.330 176.094 0.002 0.000 1.084 99 V CA -0.860 61.454 62.300 0.023 0.000 0.963 99 V CB 2.035 33.776 31.823 -0.137 0.000 1.025 99 V HN 0.697 nan 8.190 nan 0.000 0.432 100 Q N 4.034 123.883 119.800 0.082 0.000 2.242 100 Q HA 0.057 4.398 4.340 0.000 0.000 0.284 100 Q C 1.492 177.453 176.000 -0.066 0.000 1.130 100 Q CA 1.205 57.020 55.803 0.021 0.000 0.940 100 Q CB 0.577 29.364 28.738 0.081 0.000 1.146 100 Q HN 0.808 nan 8.270 nan 0.000 0.388 101 R N 3.797 124.231 120.500 -0.110 0.000 2.143 101 R HA -0.266 4.074 4.340 0.000 0.000 0.239 101 R C 0.903 177.165 176.300 -0.065 0.000 1.126 101 R CA 2.145 58.189 56.100 -0.094 0.000 0.927 101 R CB -1.149 29.094 30.300 -0.095 0.000 0.860 101 R HN 0.761 nan 8.270 nan 0.000 0.433 102 D N 1.000 121.369 120.400 -0.051 0.000 2.421 102 D HA -0.144 4.496 4.640 0.000 0.000 0.223 102 D C 0.035 176.314 176.300 -0.035 0.000 0.979 102 D CA 0.552 54.531 54.000 -0.036 0.000 0.959 102 D CB -0.250 40.534 40.800 -0.026 0.000 0.874 102 D HN 0.188 nan 8.370 nan 0.000 0.513 103 L N 1.159 122.354 121.223 -0.046 0.000 2.360 103 L HA 0.072 4.412 4.340 0.000 0.000 0.276 103 L C 1.042 177.883 176.870 -0.047 0.000 1.121 103 L CA -0.145 54.665 54.840 -0.050 0.000 0.845 103 L CB 0.789 42.806 42.059 -0.071 0.000 1.143 103 L HN -0.117 nan 8.230 nan 0.000 0.452 104 K N 5.167 125.545 120.400 -0.035 0.000 1.985 104 K HA 0.092 4.412 4.320 0.000 0.000 0.234 104 K C -0.555 176.024 176.600 -0.034 0.000 1.140 104 K CA -0.117 56.154 56.287 -0.025 0.000 1.141 104 K CB -0.383 32.108 32.500 -0.015 0.000 1.165 104 K HN 0.519 nan 8.250 nan 0.000 0.301 105 L N 4.389 125.589 121.223 -0.039 0.000 2.426 105 L HA 0.065 4.405 4.340 0.000 0.000 0.271 105 L C 0.683 177.552 176.870 -0.002 0.000 1.169 105 L CA -0.763 54.044 54.840 -0.055 0.000 0.836 105 L CB 0.791 42.819 42.059 -0.051 0.000 1.112 105 L HN 0.336 nan 8.230 nan 0.000 0.465 106 V N 1.062 120.974 119.914 -0.005 0.000 2.644 106 V HA -0.044 4.076 4.120 0.000 0.000 0.305 106 V C 0.487 176.654 176.094 0.122 0.000 1.053 106 V CA -0.486 61.849 62.300 0.058 0.000 1.186 106 V CB 0.283 32.151 31.823 0.074 0.000 0.895 106 V HN 0.969 nan 8.190 nan 0.000 0.490 107 Q N 4.006 123.860 119.800 0.090 0.000 2.398 107 Q HA 0.150 4.490 4.340 0.000 0.000 0.329 107 Q C 1.304 177.377 176.000 0.121 0.000 1.079 107 Q CA 1.098 56.953 55.803 0.087 0.000 1.041 107 Q CB -0.191 28.581 28.738 0.057 0.000 1.084 107 Q HN 2.019 nan 8.270 nan 0.000 0.386 108 G N 3.998 112.866 108.800 0.114 0.000 2.168 108 G HA2 -0.343 3.617 3.960 0.000 0.000 0.257 108 G HA3 -0.343 3.617 3.960 0.000 0.000 0.257 108 G C 0.049 175.055 174.900 0.177 0.000 0.997 108 G CA 0.467 45.635 45.100 0.113 0.000 0.708 108 G HN 0.790 nan 8.290 nan 0.000 0.520 109 F N 0.514 120.526 119.950 0.104 0.000 2.074 109 F HA 0.110 4.637 4.527 0.000 0.000 0.293 109 F C 2.683 178.597 175.800 0.189 0.000 1.116 109 F CA 2.102 60.194 58.000 0.153 0.000 1.212 109 F CB -0.202 38.857 39.000 0.098 0.000 0.998 109 F HN 0.149 nan 8.300 nan 0.000 0.471 110 M N 1.320 121.079 119.600 0.264 0.000 2.088 110 M HA -0.184 4.296 4.480 0.000 0.000 0.256 110 M C -0.272 176.098 176.300 0.116 0.000 1.071 110 M CA 2.202 57.599 55.300 0.161 0.000 1.097 110 M CB -2.849 29.841 32.600 0.150 0.000 1.315 110 M HN 0.134 nan 8.290 nan 0.000 0.406 111 P HA -0.202 nan 4.420 nan 0.000 0.216 111 P C 1.532 178.927 177.300 0.159 0.000 1.150 111 P CA 1.719 64.884 63.100 0.109 0.000 0.837 111 P CB -0.427 31.308 31.700 0.058 0.000 0.786 112 H N -1.359 117.678 119.070 -0.056 0.000 2.293 112 H HA -0.145 4.411 4.556 0.000 0.000 0.300 112 H C 2.125 177.348 175.328 -0.174 0.000 1.082 112 H CA 1.044 57.015 56.048 -0.128 0.000 1.308 112 H CB -0.442 29.208 29.762 -0.187 0.000 1.375 112 H HN -0.081 nan 8.280 nan 0.000 0.495 113 F N 0.823 120.525 119.950 -0.413 0.000 2.043 113 F HA -0.327 4.200 4.527 0.000 0.000 0.297 113 F C 2.320 178.068 175.800 -0.087 0.000 1.118 113 F CA 2.019 59.796 58.000 -0.372 0.000 1.202 113 F CB -0.838 37.943 39.000 -0.366 0.000 0.965 113 F HN 0.223 nan 8.300 nan 0.000 0.482 114 F N 1.041 121.042 119.950 0.085 0.000 2.250 114 F HA -0.181 4.346 4.527 0.000 0.000 0.301 114 F C 2.564 178.318 175.800 -0.076 0.000 1.077 114 F CA 1.764 59.790 58.000 0.043 0.000 1.348 114 F CB -0.515 38.538 39.000 0.088 0.000 1.040 114 F HN -0.063 nan 8.300 nan 0.000 0.509 115 R N -0.030 120.482 120.500 0.019 0.000 2.070 115 R HA -0.179 4.161 4.340 0.000 0.000 0.232 115 R C 1.984 178.107 176.300 -0.295 0.000 1.138 115 R CA 2.142 58.204 56.100 -0.063 0.000 0.936 115 R CB -0.466 29.864 30.300 0.050 0.000 0.839 115 R HN 0.316 nan 8.270 nan 0.000 0.429 116 L N -0.626 120.304 121.223 -0.488 0.000 2.109 116 L HA -0.029 4.311 4.340 0.000 0.000 0.207 116 L C 1.593 177.941 176.870 -0.870 0.000 1.086 116 L CA 1.521 55.898 54.840 -0.771 0.000 0.760 116 L CB -0.311 41.013 42.059 -1.225 0.000 0.910 116 L HN 0.153 nan 8.230 nan 0.000 0.437 117 F N -1.520 118.113 119.950 -0.530 0.000 2.678 117 F HA 0.292 4.819 4.527 0.001 0.000 0.305 117 F C 0.869 176.387 175.800 -0.469 0.000 1.090 117 F CA -0.606 57.087 58.000 -0.512 0.000 1.272 117 F CB -0.038 38.531 39.000 -0.719 0.000 1.060 117 F HN -0.130 nan 8.300 nan 0.000 0.576 118 R N 0.175 120.364 120.500 -0.519 0.000 3.847 118 R HA -0.184 4.156 4.340 0.000 0.000 0.304 118 R C -0.302 175.774 176.300 -0.373 0.000 1.203 118 R CA 0.814 56.460 56.100 -0.757 0.000 0.835 118 R CB -2.602 27.454 30.300 -0.407 0.000 1.253 118 R HN 0.313 nan 8.270 nan 0.000 0.516 119 S N -1.096 114.560 115.700 -0.074 0.000 2.745 119 S HA 0.714 5.184 4.470 0.000 0.000 0.306 119 S C -0.011 174.908 174.600 0.530 0.000 1.137 119 S CA -0.284 58.066 58.200 0.249 0.000 0.900 119 S CB 2.722 66.050 63.200 0.214 0.000 1.176 119 S HN 0.256 nan 8.310 nan 0.000 0.520 120 T N -1.376 113.405 114.554 0.379 0.000 2.900 120 T HA 0.589 4.939 4.350 0.000 0.000 0.295 120 T C -0.725 173.891 174.700 -0.140 0.000 1.044 120 T CA -0.693 61.544 62.100 0.229 0.000 0.995 120 T CB 1.066 70.020 68.868 0.143 0.000 1.072 120 T HN 0.277 nan 8.240 nan 0.000 0.473 121 V N 4.307 123.989 119.914 -0.387 0.000 2.397 121 V HA 0.157 4.277 4.120 0.000 0.000 0.262 121 V C 0.582 176.424 176.094 -0.420 0.000 1.047 121 V CA -0.615 61.361 62.300 -0.541 0.000 1.003 121 V CB -0.486 31.014 31.823 -0.540 0.000 1.037 121 V HN 0.722 nan 8.190 nan 0.000 0.480 122 K N 5.198 125.238 120.400 -0.601 0.000 2.511 122 K HA 0.067 4.387 4.320 0.000 0.000 0.280 122 K C 0.017 176.408 176.600 -0.348 0.000 1.008 122 K CA 0.432 56.371 56.287 -0.580 0.000 1.050 122 K CB 0.238 32.055 32.500 -1.138 0.000 0.889 122 K HN 0.647 nan 8.250 nan 0.000 0.484 123 Q N 1.814 121.478 119.800 -0.226 0.000 2.372 123 Q HA 0.325 4.665 4.340 0.000 0.000 0.259 123 Q C -0.206 175.684 176.000 -0.183 0.000 0.993 123 Q CA -0.713 54.984 55.803 -0.177 0.000 0.854 123 Q CB 1.525 30.182 28.738 -0.136 0.000 1.231 123 Q HN 0.504 nan 8.270 nan 0.000 0.462 124 V N -1.053 118.689 119.914 -0.285 0.000 3.046 124 V HA 0.552 4.672 4.120 0.000 0.000 0.316 124 V C -0.749 175.059 176.094 -0.476 0.000 1.104 124 V CA -1.084 60.986 62.300 -0.384 0.000 1.006 124 V CB 2.281 33.792 31.823 -0.521 0.000 1.058 124 V HN 0.549 nan 8.190 nan 0.000 0.440 125 D N 1.279 121.471 120.400 -0.346 0.000 2.467 125 D HA 0.368 5.008 4.640 0.000 0.000 0.220 125 D C 0.263 176.438 176.300 -0.208 0.000 1.103 125 D CA -0.590 53.277 54.000 -0.221 0.000 0.886 125 D CB 0.410 41.147 40.800 -0.105 0.000 1.025 125 D HN 0.451 nan 8.370 nan 0.000 0.514 126 F N 1.536 121.460 119.950 -0.044 0.000 2.773 126 F HA -0.040 4.487 4.527 -0.000 0.000 0.299 126 F C 2.311 178.088 175.800 -0.037 0.000 1.204 126 F CA 0.257 58.227 58.000 -0.050 0.000 1.454 126 F CB -0.250 38.707 39.000 -0.072 0.000 1.117 126 F HN 0.289 nan 8.300 nan 0.000 0.590 127 S N -1.179 114.579 115.700 0.096 0.000 2.436 127 S HA -0.040 4.430 4.470 0.000 0.000 0.228 127 S C 1.058 175.687 174.600 0.048 0.000 1.014 127 S CA 0.584 58.820 58.200 0.061 0.000 0.950 127 S CB -0.065 63.153 63.200 0.030 0.000 0.784 127 S HN 0.208 nan 8.310 nan 0.000 0.504 128 E N 2.184 122.405 120.200 0.035 0.000 2.122 128 E HA 0.186 4.537 4.350 0.000 0.000 0.288 128 E C 0.985 177.618 176.600 0.054 0.000 1.260 128 E CA -0.143 56.276 56.400 0.032 0.000 1.344 128 E CB 0.288 29.995 29.700 0.013 0.000 1.337 128 E HN 0.118 nan 8.360 nan 0.000 0.484 129 V N 1.145 121.101 119.914 0.070 0.000 2.278 129 V HA -0.304 3.816 4.120 0.000 0.000 0.251 129 V C 2.280 178.419 176.094 0.075 0.000 1.062 129 V CA 1.775 64.125 62.300 0.083 0.000 1.038 129 V CB -0.161 31.698 31.823 0.060 0.000 0.646 129 V HN 0.398 nan 8.190 nan 0.000 0.447 130 E N -0.318 119.918 120.200 0.060 0.000 2.077 130 E HA -0.208 4.142 4.350 0.000 0.000 0.193 130 E C 2.325 178.985 176.600 0.100 0.000 0.989 130 E CA 1.277 57.715 56.400 0.064 0.000 0.800 130 E CB -0.266 29.456 29.700 0.036 0.000 0.746 130 E HN 0.462 nan 8.360 nan 0.000 0.452 131 R N 0.943 121.501 120.500 0.097 0.000 2.061 131 R HA -0.003 4.338 4.340 0.000 0.000 0.230 131 R C 2.135 178.518 176.300 0.138 0.000 1.140 131 R CA 1.923 58.111 56.100 0.147 0.000 0.940 131 R CB -0.984 29.369 30.300 0.088 0.000 0.839 131 R HN 0.095 nan 8.270 nan 0.000 0.429 132 A N 0.889 123.735 122.820 0.042 0.000 1.865 132 A HA -0.221 4.099 4.320 0.000 0.000 0.217 132 A C 2.281 179.855 177.584 -0.016 0.000 1.191 132 A CA 1.900 53.911 52.037 -0.044 0.000 0.623 132 A CB -0.776 18.190 19.000 -0.057 0.000 0.826 132 A HN 0.460 nan 8.150 nan 0.000 0.444 133 R N -1.781 118.752 120.500 0.055 0.000 2.154 133 R HA -0.221 4.119 4.340 0.000 0.000 0.248 133 R C 1.873 178.203 176.300 0.050 0.000 1.155 133 R CA 2.142 58.261 56.100 0.031 0.000 0.979 133 R CB -0.414 29.924 30.300 0.064 0.000 0.869 133 R HN 0.574 nan 8.270 nan 0.000 0.452 134 F N 0.708 120.631 119.950 -0.044 0.000 2.179 134 F HA 0.042 4.569 4.527 0.001 0.000 0.292 134 F C 1.805 177.598 175.800 -0.012 0.000 1.089 134 F CA 0.865 58.853 58.000 -0.019 0.000 1.295 134 F CB -0.463 38.543 39.000 0.010 0.000 1.041 134 F HN -0.081 nan 8.300 nan 0.000 0.487 135 I N 0.550 120.934 120.570 -0.309 0.000 2.185 135 I HA -0.384 3.787 4.170 0.000 0.000 0.246 135 I C 2.464 178.445 176.117 -0.226 0.000 1.088 135 I CA 1.830 62.916 61.300 -0.356 0.000 1.347 135 I CB -0.588 37.319 38.000 -0.156 0.000 1.041 135 I HN 0.201 nan 8.210 nan 0.000 0.415 136 I N 0.658 121.043 120.570 -0.308 0.000 2.113 136 I HA -0.330 3.840 4.170 0.000 0.000 0.238 136 I C 2.192 178.237 176.117 -0.120 0.000 1.070 136 I CA 1.984 63.025 61.300 -0.431 0.000 1.332 136 I CB -0.690 36.936 38.000 -0.624 0.000 1.044 136 I HN 0.319 nan 8.210 nan 0.000 0.402 137 N N 0.559 119.180 118.700 -0.131 0.000 2.094 137 N HA -0.274 4.467 4.740 0.000 0.000 0.191 137 N C 1.459 176.980 175.510 0.020 0.000 1.023 137 N CA 1.709 54.729 53.050 -0.050 0.000 0.857 137 N CB -0.267 38.189 38.487 -0.052 0.000 1.013 137 N HN 0.351 nan 8.380 nan 0.000 0.426 138 D N 0.465 120.801 120.400 -0.106 0.000 2.221 138 D HA -0.186 4.455 4.640 0.000 0.000 0.204 138 D C 1.615 177.941 176.300 0.043 0.000 0.982 138 D CA 0.717 54.645 54.000 -0.119 0.000 0.857 138 D CB -0.021 40.431 40.800 -0.580 0.000 0.934 138 D HN 0.390 nan 8.370 nan 0.000 0.475 139 W N 0.554 121.816 121.300 -0.062 0.000 2.408 139 W HA -0.135 4.525 4.660 -0.000 0.000 0.311 139 W C 1.567 178.104 176.519 0.029 0.000 1.190 139 W CA 0.746 58.090 57.345 -0.001 0.000 1.321 139 W CB -0.521 28.957 29.460 0.030 0.000 1.143 139 W HN -0.154 nan 8.180 nan 0.000 0.501 140 V N 1.876 121.932 119.914 0.237 0.000 2.568 140 V HA -0.308 3.812 4.120 0.000 0.000 0.253 140 V C 2.477 178.613 176.094 0.071 0.000 1.072 140 V CA 2.367 64.760 62.300 0.155 0.000 1.084 140 V CB -0.994 30.934 31.823 0.174 0.000 0.676 140 V HN 0.179 nan 8.190 nan 0.000 0.469 141 K N 0.813 121.250 120.400 0.062 0.000 2.044 141 K HA -0.144 4.176 4.320 0.000 0.000 0.204 141 K C 2.161 178.762 176.600 0.002 0.000 1.049 141 K CA 1.748 58.061 56.287 0.042 0.000 0.945 141 K CB -0.284 32.254 32.500 0.063 0.000 0.724 141 K HN 0.602 nan 8.250 nan 0.000 0.440 142 T N -1.771 112.783 114.554 -0.000 0.000 3.113 142 T HA -0.053 4.297 4.350 0.000 0.000 0.263 142 T C 0.862 175.428 174.700 -0.223 0.000 1.143 142 T CA 0.968 63.018 62.100 -0.083 0.000 1.090 142 T CB -0.281 68.529 68.868 -0.095 0.000 0.922 142 T HN 0.346 nan 8.240 nan 0.000 0.521 143 H N 0.549 119.431 119.070 -0.314 0.000 2.986 143 H HA 0.265 4.821 4.556 0.000 0.000 0.267 143 H C 1.803 177.070 175.328 -0.103 0.000 1.072 143 H CA 0.762 56.645 56.048 -0.276 0.000 1.202 143 H CB 0.504 29.988 29.762 -0.463 0.000 1.535 143 H HN 0.548 nan 8.280 nan 0.000 0.522 144 T N -1.333 113.245 114.554 0.040 0.000 3.214 144 T HA 0.157 4.508 4.350 0.000 0.000 0.264 144 T C 0.384 175.064 174.700 -0.034 0.000 1.012 144 T CA -0.570 61.564 62.100 0.057 0.000 0.901 144 T CB -0.038 68.882 68.868 0.088 0.000 1.070 144 T HN -0.010 nan 8.240 nan 0.000 0.561 145 K N 0.675 121.036 120.400 -0.065 0.000 3.160 145 K HA -0.210 4.110 4.320 0.000 0.000 0.280 145 K C 1.290 177.812 176.600 -0.130 0.000 1.154 145 K CA 0.810 57.032 56.287 -0.108 0.000 0.822 145 K CB -2.283 30.143 32.500 -0.123 0.000 1.239 145 K HN 1.142 nan 8.250 nan 0.000 0.489 146 G N -0.066 108.679 108.800 -0.091 0.000 2.189 146 G HA2 -0.394 3.566 3.960 0.000 0.000 0.267 146 G HA3 -0.394 3.566 3.960 0.000 0.000 0.267 146 G C 0.886 175.720 174.900 -0.109 0.000 0.975 146 G CA 0.675 45.730 45.100 -0.075 0.000 0.644 146 G HN 0.243 nan 8.290 nan 0.000 0.537 147 M N -0.263 119.218 119.600 -0.198 0.000 2.394 147 M HA 0.291 4.772 4.480 0.000 0.000 0.264 147 M C 1.275 177.524 176.300 -0.084 0.000 1.073 147 M CA 0.975 56.099 55.300 -0.292 0.000 1.111 147 M CB -0.343 31.778 32.600 -0.797 0.000 1.401 147 M HN 0.390 nan 8.290 nan 0.000 0.448 148 I N 0.452 121.020 120.570 -0.003 0.000 2.563 148 I HA 0.087 4.257 4.170 0.000 0.000 0.276 148 I C 0.756 176.923 176.117 0.082 0.000 1.074 148 I CA -0.214 61.130 61.300 0.073 0.000 1.124 148 I CB 1.173 39.246 38.000 0.121 0.000 1.225 148 I HN 0.040 nan 8.210 nan 0.000 0.482 149 S N 2.790 118.546 115.700 0.094 0.000 2.548 149 S HA 0.134 4.604 4.470 0.000 0.000 0.215 149 S C 0.472 175.192 174.600 0.200 0.000 0.976 149 S CA 0.261 58.535 58.200 0.123 0.000 0.908 149 S CB 0.063 63.326 63.200 0.105 0.000 0.781 149 S HN 0.673 nan 8.310 nan 0.000 0.519 150 H N -0.206 118.910 119.070 0.078 0.000 3.086 150 H HA 0.481 5.038 4.556 0.001 0.000 0.353 150 H C -2.057 173.316 175.328 0.074 0.000 1.134 150 H CA -0.725 55.371 56.048 0.080 0.000 1.248 150 H CB 1.330 31.136 29.762 0.073 0.000 1.878 150 H HN 0.166 nan 8.280 nan 0.000 0.527 151 L N 5.552 126.726 121.223 -0.082 0.000 2.305 151 L HA 0.155 4.496 4.340 0.000 0.000 0.284 151 L C 0.972 177.887 176.870 0.074 0.000 1.013 151 L CA -0.819 54.046 54.840 0.041 0.000 0.819 151 L CB 1.679 43.725 42.059 -0.022 0.000 1.227 151 L HN 0.478 nan 8.230 nan 0.000 0.417 152 L N 2.884 124.238 121.223 0.218 0.000 2.191 152 L HA -0.058 4.283 4.340 0.000 0.000 0.212 152 L C 2.389 179.327 176.870 0.114 0.000 1.103 152 L CA 1.668 56.640 54.840 0.220 0.000 0.769 152 L CB -0.844 41.307 42.059 0.153 0.000 0.908 152 L HN 0.843 nan 8.230 nan 0.000 0.438 153 G N -0.688 108.149 108.800 0.063 0.000 2.440 153 G HA2 -0.325 3.635 3.960 0.000 0.000 0.218 153 G HA3 -0.325 3.635 3.960 0.000 0.000 0.218 153 G C 1.639 176.537 174.900 -0.003 0.000 1.154 153 G CA 1.425 46.543 45.100 0.029 0.000 0.767 153 G HN 0.471 nan 8.290 nan 0.000 0.552 154 T N -0.841 113.686 114.554 -0.044 0.000 2.869 154 T HA -0.032 4.318 4.350 0.000 0.000 0.270 154 T C 2.366 177.056 174.700 -0.016 0.000 1.082 154 T CA 1.509 63.566 62.100 -0.072 0.000 1.123 154 T CB -0.709 68.070 68.868 -0.148 0.000 0.856 154 T HN 0.304 nan 8.240 nan 0.000 0.499 155 G N 0.970 109.791 108.800 0.035 0.000 2.537 155 G HA2 0.078 4.038 3.960 0.000 0.000 0.220 155 G HA3 0.078 4.038 3.960 0.000 0.000 0.220 155 G C 1.383 176.298 174.900 0.025 0.000 1.111 155 G CA 0.582 45.718 45.100 0.059 0.000 0.748 155 G HN 0.850 nan 8.290 nan 0.000 0.564 156 A N -0.254 122.566 122.820 0.000 0.000 2.431 156 A HA 0.523 4.843 4.320 0.000 0.000 0.239 156 A C 0.960 178.513 177.584 -0.053 0.000 1.230 156 A CA 0.366 52.393 52.037 -0.018 0.000 0.928 156 A CB 0.081 19.072 19.000 -0.015 0.000 1.006 156 A HN 0.695 nan 8.150 nan 0.000 0.520 157 V N 0.396 120.273 119.914 -0.062 0.000 2.614 157 V HA 0.532 4.652 4.120 0.000 0.000 0.291 157 V C -0.556 175.502 176.094 -0.060 0.000 1.049 157 V CA -0.355 61.877 62.300 -0.113 0.000 1.038 157 V CB 0.834 32.613 31.823 -0.072 0.000 0.980 157 V HN 0.474 nan 8.190 nan 0.000 0.481 158 D N 2.771 123.115 120.400 -0.095 0.000 2.664 158 D HA 0.168 4.808 4.640 0.000 0.000 0.292 158 D C 0.750 177.035 176.300 -0.025 0.000 1.214 158 D CA -0.191 53.789 54.000 -0.033 0.000 0.932 158 D CB 1.595 42.375 40.800 -0.033 0.000 1.420 158 D HN 0.551 nan 8.370 nan 0.000 0.471 159 Q N -0.405 119.402 119.800 0.011 0.000 2.376 159 Q HA -0.094 4.246 4.340 0.000 0.000 0.211 159 Q C 1.509 177.509 176.000 -0.000 0.000 0.986 159 Q CA 1.344 57.166 55.803 0.031 0.000 0.886 159 Q CB -0.353 28.401 28.738 0.026 0.000 0.927 159 Q HN 0.464 nan 8.270 nan 0.000 0.457 160 L N 1.045 122.239 121.223 -0.050 0.000 2.567 160 L HA 0.142 4.482 4.340 0.000 0.000 0.225 160 L C 0.488 177.255 176.870 -0.172 0.000 1.119 160 L CA -0.242 54.553 54.840 -0.076 0.000 0.871 160 L CB -0.020 42.006 42.059 -0.055 0.000 1.036 160 L HN 0.079 nan 8.230 nan 0.000 0.459 161 T N 0.280 114.665 114.554 -0.283 0.000 2.946 161 T HA 0.049 4.399 4.350 0.000 0.000 0.311 161 T C 1.067 175.437 174.700 -0.550 0.000 1.063 161 T CA 0.142 61.887 62.100 -0.592 0.000 1.139 161 T CB 1.442 69.625 68.868 -1.143 0.000 0.994 161 T HN 0.169 nan 8.240 nan 0.000 0.547 162 R N 0.590 120.761 120.500 -0.548 0.000 2.437 162 R HA 0.322 4.662 4.340 0.000 0.000 0.184 162 R C -0.531 175.620 176.300 -0.247 0.000 0.850 162 R CA -0.041 55.875 56.100 -0.306 0.000 1.073 162 R CB -0.121 29.964 30.300 -0.359 0.000 1.336 162 R HN 0.436 nan 8.270 nan 0.000 0.640 163 L N 1.281 122.257 121.223 -0.412 0.000 2.406 163 L HA 0.528 4.868 4.340 0.000 0.000 0.272 163 L C -1.372 175.334 176.870 -0.274 0.000 0.980 163 L CA -0.755 53.888 54.840 -0.329 0.000 0.831 163 L CB 2.173 43.898 42.059 -0.557 0.000 1.253 163 L HN -0.230 nan 8.230 nan 0.000 0.406 164 V N 5.538 125.401 119.914 -0.086 0.000 2.680 164 V HA 0.564 4.685 4.120 0.000 0.000 0.309 164 V C -0.538 175.599 176.094 0.071 0.000 1.052 164 V CA -0.691 61.594 62.300 -0.025 0.000 0.908 164 V CB 1.996 33.824 31.823 0.009 0.000 1.001 164 V HN 0.737 nan 8.190 nan 0.000 0.431 165 L N 4.791 126.042 121.223 0.047 0.000 2.362 165 L HA 0.926 5.266 4.340 0.000 0.000 0.271 165 L C -1.449 175.477 176.870 0.093 0.000 1.002 165 L CA -0.404 54.474 54.840 0.063 0.000 0.818 165 L CB 2.011 44.092 42.059 0.036 0.000 1.298 165 L HN 0.508 nan 8.230 nan 0.000 0.420 166 V N 3.093 123.069 119.914 0.104 0.000 2.932 166 V HA 0.526 4.646 4.120 0.000 0.000 0.307 166 V C -1.261 174.893 176.094 0.101 0.000 1.147 166 V CA -0.733 61.636 62.300 0.115 0.000 0.951 166 V CB 2.251 34.176 31.823 0.170 0.000 1.031 166 V HN 0.832 nan 8.190 nan 0.000 0.426 167 N N 1.843 120.601 118.700 0.095 0.000 2.397 167 N HA 0.798 5.539 4.740 0.000 0.000 0.291 167 N C -1.115 174.458 175.510 0.105 0.000 1.065 167 N CA 0.050 53.150 53.050 0.083 0.000 0.884 167 N CB 2.164 40.663 38.487 0.019 0.000 1.551 167 N HN 1.122 nan 8.380 nan 0.000 0.487 168 A N 3.019 125.929 122.820 0.151 0.000 2.422 168 A HA 0.816 5.136 4.320 0.000 0.000 0.302 168 A C -1.600 176.116 177.584 0.220 0.000 1.041 168 A CA -0.514 51.628 52.037 0.175 0.000 0.708 168 A CB 0.869 19.979 19.000 0.184 0.000 1.257 168 A HN 0.554 nan 8.150 nan 0.000 0.414 169 L N 1.300 122.682 121.223 0.264 0.000 2.424 169 L HA 0.598 4.938 4.340 0.000 0.000 0.258 169 L C -1.306 175.789 176.870 0.374 0.000 0.995 169 L CA -0.797 54.262 54.840 0.366 0.000 0.821 169 L CB 2.315 44.678 42.059 0.507 0.000 1.383 169 L HN 0.819 nan 8.230 nan 0.000 0.410 170 Y N 2.201 122.637 120.300 0.227 0.000 2.406 170 Y HA 0.703 5.253 4.550 0.000 0.000 0.340 170 Y C -1.877 174.082 175.900 0.098 0.000 0.975 170 Y CA -1.070 57.091 58.100 0.102 0.000 1.056 170 Y CB 1.860 40.352 38.460 0.053 0.000 1.210 170 Y HN 0.423 nan 8.280 nan 0.000 0.448 171 F N 6.653 125.913 119.950 -1.150 0.000 2.581 171 F HA 0.490 5.017 4.527 0.000 0.000 0.311 171 F C -1.468 173.710 175.800 -1.037 0.000 1.113 171 F CA -0.758 56.646 58.000 -0.994 0.000 0.935 171 F CB 1.729 40.101 39.000 -1.048 0.000 1.232 171 F HN 0.681 nan 8.300 nan 0.000 0.445 172 N N 4.110 121.795 118.700 -1.691 0.000 2.824 172 N HA 0.265 5.005 4.740 0.000 0.000 0.224 172 N C -0.475 174.252 175.510 -1.305 0.000 1.418 172 N CA -0.354 51.929 53.050 -1.279 0.000 0.743 172 N CB 0.567 38.644 38.487 -0.684 0.000 1.395 172 N HN 0.903 nan 8.380 nan 0.000 0.548 173 G N 0.852 108.465 108.800 -1.979 0.000 2.636 173 G HA2 0.091 4.051 3.960 0.000 0.000 0.246 173 G HA3 0.091 4.051 3.960 0.000 0.000 0.246 173 G C -0.312 174.160 174.900 -0.713 0.000 1.216 173 G CA -0.037 44.254 45.100 -1.348 0.000 0.854 173 G HN 0.528 nan 8.290 nan 0.000 0.572 174 Q N -0.017 119.535 119.800 -0.414 0.000 2.331 174 Q HA 0.168 4.508 4.340 0.000 0.000 0.257 174 Q C -0.666 175.421 176.000 0.144 0.000 0.957 174 Q CA -0.342 55.326 55.803 -0.224 0.000 0.923 174 Q CB 1.511 30.050 28.738 -0.333 0.000 1.212 174 Q HN 0.611 nan 8.270 nan 0.000 0.443 175 W N 2.533 123.986 121.300 0.254 0.000 2.209 175 W HA -0.057 4.603 4.660 0.000 0.000 0.344 175 W C 1.549 178.156 176.519 0.145 0.000 1.285 175 W CA -0.111 57.338 57.345 0.174 0.000 1.267 175 W CB 0.620 30.160 29.460 0.134 0.000 1.167 175 W HN 0.664 nan 8.180 nan 0.000 0.574 176 K N 0.505 121.160 120.400 0.426 0.000 2.031 176 K HA -0.076 4.244 4.320 0.000 0.000 0.205 176 K C 0.287 176.972 176.600 0.142 0.000 1.049 176 K CA 1.177 57.613 56.287 0.249 0.000 0.939 176 K CB -0.074 32.523 32.500 0.162 0.000 0.717 176 K HN 0.335 nan 8.250 nan 0.000 0.438 177 T N 3.761 118.353 114.554 0.063 0.000 2.963 177 T HA 0.338 4.688 4.350 0.000 0.000 0.343 177 T C -2.664 171.992 174.700 -0.074 0.000 1.146 177 T CA -1.561 60.498 62.100 -0.068 0.000 1.016 177 T CB 1.726 70.448 68.868 -0.243 0.000 1.046 177 T HN 0.079 nan 8.240 nan 0.000 0.496 178 P HA 0.222 nan 4.420 nan 0.000 0.269 178 P C -0.522 176.801 177.300 0.039 0.000 1.209 178 P CA -0.479 62.733 63.100 0.187 0.000 0.776 178 P CB 0.333 32.151 31.700 0.197 0.000 0.876 179 F N 2.962 122.890 119.950 -0.036 0.000 2.427 179 F HA 0.268 4.796 4.527 0.001 0.000 0.352 179 F C -1.602 174.186 175.800 -0.020 0.000 1.100 179 F CA -2.002 55.961 58.000 -0.062 0.000 1.191 179 F CB -0.405 38.547 39.000 -0.080 0.000 1.128 179 F HN 0.185 nan 8.300 nan 0.000 0.533 180 P HA 0.011 nan 4.420 nan 0.000 0.267 180 P C 0.313 177.657 177.300 0.074 0.000 1.205 180 P CA 0.128 63.262 63.100 0.057 0.000 0.765 180 P CB 0.725 32.429 31.700 0.007 0.000 0.828 181 D N 1.397 121.832 120.400 0.058 0.000 2.117 181 D HA -0.122 4.518 4.640 0.000 0.000 0.197 181 D C 1.398 177.710 176.300 0.020 0.000 0.987 181 D CA 1.596 55.622 54.000 0.044 0.000 0.829 181 D CB -0.333 40.489 40.800 0.035 0.000 0.961 181 D HN 0.412 nan 8.370 nan 0.000 0.460 182 S N -0.155 115.551 115.700 0.010 0.000 2.776 182 S HA -0.001 4.469 4.470 0.000 0.000 0.242 182 S C 1.527 176.111 174.600 -0.027 0.000 0.977 182 S CA 0.327 58.525 58.200 -0.004 0.000 0.985 182 S CB 0.038 63.235 63.200 -0.005 0.000 0.782 182 S HN -0.011 nan 8.310 nan 0.000 0.542 183 S N 0.155 115.834 115.700 -0.035 0.000 2.741 183 S HA 0.129 4.600 4.470 0.000 0.000 0.245 183 S C 0.519 175.021 174.600 -0.163 0.000 1.083 183 S CA -0.199 57.935 58.200 -0.110 0.000 0.873 183 S CB -0.056 63.095 63.200 -0.082 0.000 0.814 183 S HN 0.551 nan 8.310 nan 0.000 0.476 184 T N 4.795 119.323 114.554 -0.042 0.000 2.758 184 T HA -0.007 4.343 4.350 0.000 0.000 0.249 184 T C 0.274 175.033 174.700 0.097 0.000 1.011 184 T CA 0.464 62.578 62.100 0.022 0.000 1.301 184 T CB -1.000 67.888 68.868 0.034 0.000 0.992 184 T HN 0.556 nan 8.240 nan 0.000 0.549 185 H N 1.306 120.391 119.070 0.024 0.000 2.497 185 H HA 0.487 5.043 4.556 0.000 0.000 0.331 185 H C 0.627 175.969 175.328 0.024 0.000 1.457 185 H CA -1.482 54.580 56.048 0.022 0.000 1.459 185 H CB 1.159 30.935 29.762 0.023 0.000 1.728 185 H HN 0.272 nan 8.280 nan 0.000 0.691 186 R N 1.164 121.728 120.500 0.107 0.000 3.559 186 R HA 0.192 4.532 4.340 0.000 0.000 0.273 186 R C -0.468 175.793 176.300 -0.066 0.000 1.423 186 R CA -0.403 55.710 56.100 0.022 0.000 1.581 186 R CB 0.001 30.319 30.300 0.029 0.000 1.338 186 R HN 0.597 nan 8.270 nan 0.000 0.667 187 R N 0.465 120.869 120.500 -0.161 0.000 2.801 187 R HA 0.095 4.435 4.340 0.000 0.000 0.273 187 R C -0.135 176.156 176.300 -0.014 0.000 1.080 187 R CA -0.421 55.580 56.100 -0.166 0.000 1.197 187 R CB 0.425 30.580 30.300 -0.241 0.000 1.109 187 R HN 0.172 nan 8.270 nan 0.000 0.535 188 L N 1.113 122.342 121.223 0.011 0.000 2.334 188 L HA 0.392 4.732 4.340 0.000 0.000 0.277 188 L C -1.142 175.835 176.870 0.178 0.000 1.075 188 L CA 0.062 54.935 54.840 0.056 0.000 0.804 188 L CB 0.896 42.946 42.059 -0.014 0.000 1.174 188 L HN 0.390 nan 8.230 nan 0.000 0.438 189 F N 3.017 122.974 119.950 0.012 0.000 2.520 189 F HA 0.492 5.019 4.527 0.000 0.000 0.322 189 F C -0.726 175.105 175.800 0.053 0.000 1.103 189 F CA -0.474 57.584 58.000 0.097 0.000 0.926 189 F CB 1.049 40.099 39.000 0.083 0.000 1.154 189 F HN 0.564 nan 8.300 nan 0.000 0.453 190 H N 4.406 123.104 119.070 -0.620 0.000 2.519 190 H HA 0.381 4.937 4.556 0.000 0.000 0.316 190 H C -0.446 174.594 175.328 -0.481 0.000 1.065 190 H CA -0.649 55.157 56.048 -0.402 0.000 1.264 190 H CB 0.942 30.516 29.762 -0.314 0.000 1.413 190 H HN 0.447 nan 8.280 nan 0.000 0.465 191 K N 0.856 121.224 120.400 -0.053 0.000 2.102 191 K HA 0.129 4.449 4.320 0.000 0.000 0.244 191 K C 1.075 177.678 176.600 0.005 0.000 1.021 191 K CA -0.028 56.283 56.287 0.040 0.000 0.913 191 K CB 0.934 33.494 32.500 0.100 0.000 1.062 191 K HN 0.682 nan 8.250 nan 0.000 0.485 192 S N -0.286 115.431 115.700 0.029 0.000 2.428 192 S HA -0.196 4.274 4.470 0.000 0.000 0.230 192 S C 1.574 176.183 174.600 0.015 0.000 1.014 192 S CA 1.288 59.496 58.200 0.013 0.000 0.957 192 S CB -0.193 63.022 63.200 0.024 0.000 0.784 192 S HN 0.731 nan 8.310 nan 0.000 0.499 193 D N 2.071 122.487 120.400 0.027 0.000 2.149 193 D HA -0.145 4.495 4.640 0.000 0.000 0.194 193 D C 1.628 177.936 176.300 0.013 0.000 1.001 193 D CA 2.359 56.372 54.000 0.022 0.000 0.849 193 D CB -0.650 40.168 40.800 0.031 0.000 0.939 193 D HN 0.659 nan 8.370 nan 0.000 0.449 194 G N -0.592 108.215 108.800 0.012 0.000 2.699 194 G HA2 -0.232 3.728 3.960 0.000 0.000 0.198 194 G HA3 -0.232 3.728 3.960 0.000 0.000 0.198 194 G C 0.654 175.552 174.900 -0.003 0.000 1.033 194 G CA 0.728 45.833 45.100 0.008 0.000 0.728 194 G HN 0.674 nan 8.290 nan 0.000 0.484 195 S N 0.336 116.032 115.700 -0.006 0.000 2.629 195 S HA 0.643 5.113 4.470 0.000 0.000 0.250 195 S C 0.546 175.109 174.600 -0.062 0.000 1.318 195 S CA 1.473 59.659 58.200 -0.024 0.000 0.970 195 S CB 0.745 63.943 63.200 -0.002 0.000 0.996 195 S HN 2.057 nan 8.310 nan 0.000 0.563 196 T N -3.456 111.060 114.554 -0.064 0.000 2.739 196 T HA 0.679 5.029 4.350 0.000 0.000 0.303 196 T C -0.903 173.795 174.700 -0.003 0.000 1.389 196 T CA -0.361 61.680 62.100 -0.098 0.000 1.001 196 T CB 0.810 69.525 68.868 -0.256 0.000 1.436 196 T HN 2.004 nan 8.240 nan 0.000 0.500 197 V N -2.413 117.528 119.914 0.044 0.000 3.023 197 V HA 0.728 4.848 4.120 0.000 0.000 0.294 197 V C -0.680 175.461 176.094 0.079 0.000 1.324 197 V CA -0.981 61.359 62.300 0.066 0.000 0.979 197 V CB 1.536 33.415 31.823 0.094 0.000 1.093 197 V HN 1.041 nan 8.190 nan 0.000 0.434 198 S N 2.739 118.464 115.700 0.042 0.000 2.399 198 S HA 0.699 5.170 4.470 0.000 0.000 0.301 198 S C 0.014 174.637 174.600 0.038 0.000 1.093 198 S CA -0.234 57.989 58.200 0.037 0.000 1.077 198 S CB 0.769 63.977 63.200 0.012 0.000 0.980 198 S HN 1.544 nan 8.310 nan 0.000 0.494 199 V N 2.440 122.382 119.914 0.048 0.000 2.919 199 V HA 0.751 4.871 4.120 0.000 0.000 0.316 199 V C -3.041 173.074 176.094 0.034 0.000 1.077 199 V CA -3.238 59.078 62.300 0.026 0.000 0.977 199 V CB 1.206 33.022 31.823 -0.013 0.000 1.039 199 V HN 0.386 nan 8.190 nan 0.000 0.441 200 P HA 0.416 nan 4.420 nan 0.000 0.271 200 P C -0.723 176.617 177.300 0.066 0.000 1.216 200 P CA 0.174 63.306 63.100 0.053 0.000 0.776 200 P CB 0.326 32.050 31.700 0.039 0.000 0.881 201 M N 3.223 122.891 119.600 0.113 0.000 2.122 201 M HA 0.315 4.795 4.480 0.000 0.000 0.269 201 M C 0.019 176.413 176.300 0.155 0.000 0.954 201 M CA -0.533 54.840 55.300 0.121 0.000 0.998 201 M CB 1.377 34.057 32.600 0.133 0.000 1.755 201 M HN 0.315 nan 8.290 nan 0.000 0.459 202 M N 1.711 121.317 119.600 0.012 0.000 2.157 202 M HA 0.873 5.353 4.480 0.000 0.000 0.304 202 M C -0.314 176.037 176.300 0.085 0.000 1.171 202 M CA -0.092 55.199 55.300 -0.014 0.000 1.157 202 M CB 0.643 33.114 32.600 -0.214 0.000 1.403 202 M HN 0.679 nan 8.290 nan 0.000 0.473 203 A N 1.445 124.411 122.820 0.243 0.000 2.565 203 A HA 0.562 4.882 4.320 0.000 0.000 0.298 203 A C -1.523 176.176 177.584 0.192 0.000 1.062 203 A CA -0.848 51.348 52.037 0.265 0.000 0.723 203 A CB 1.560 20.605 19.000 0.075 0.000 1.282 203 A HN 0.940 nan 8.150 nan 0.000 0.400 204 Q N 0.225 120.050 119.800 0.042 0.000 2.421 204 Q HA 0.827 5.167 4.340 0.000 0.000 0.280 204 Q C -1.104 174.919 176.000 0.038 0.000 1.085 204 Q CA -0.814 54.923 55.803 -0.111 0.000 0.807 204 Q CB 2.081 30.526 28.738 -0.488 0.000 1.405 204 Q HN 0.433 nan 8.270 nan 0.000 0.419 205 T N 2.498 117.059 114.554 0.011 0.000 2.771 205 T HA 0.597 4.947 4.350 0.000 0.000 0.281 205 T C -0.825 173.867 174.700 -0.012 0.000 0.982 205 T CA -0.521 61.625 62.100 0.076 0.000 0.978 205 T CB 0.650 69.519 68.868 0.002 0.000 0.930 205 T HN 0.608 nan 8.240 nan 0.000 0.447 206 N N 1.351 120.065 118.700 0.023 0.000 3.355 206 N HA 0.116 4.856 4.740 0.000 0.000 0.238 206 N C -1.559 173.789 175.510 -0.269 0.000 1.466 206 N CA -0.675 52.160 53.050 -0.358 0.000 0.882 206 N CB 1.537 39.486 38.487 -0.897 0.000 1.406 206 N HN 0.360 nan 8.380 nan 0.000 0.500 207 K N 1.802 122.027 120.400 -0.291 0.000 2.187 207 K HA 0.242 4.563 4.320 0.000 0.000 0.242 207 K C -0.520 175.987 176.600 -0.155 0.000 1.179 207 K CA -0.182 56.033 56.287 -0.120 0.000 1.097 207 K CB -0.434 32.015 32.500 -0.086 0.000 1.634 207 K HN 0.208 nan 8.250 nan 0.000 0.335 208 F N 0.997 120.898 119.950 -0.081 0.000 2.518 208 F HA -0.020 4.507 4.527 0.000 0.000 0.359 208 F C 1.249 177.045 175.800 -0.006 0.000 1.118 208 F CA -0.633 57.323 58.000 -0.074 0.000 1.287 208 F CB 0.077 39.022 39.000 -0.093 0.000 1.132 208 F HN 0.324 nan 8.300 nan 0.000 0.587 209 N N 2.540 121.321 118.700 0.135 0.000 2.416 209 N HA 0.020 4.760 4.740 0.000 0.000 0.271 209 N C -1.199 174.411 175.510 0.166 0.000 1.245 209 N CA 0.115 53.226 53.050 0.102 0.000 0.940 209 N CB -0.166 38.337 38.487 0.027 0.000 1.175 209 N HN 0.483 nan 8.380 nan 0.000 0.483 210 Y N 2.478 122.814 120.300 0.060 0.000 2.549 210 Y HA 0.678 5.229 4.550 0.000 0.000 0.339 210 Y C -0.322 175.619 175.900 0.068 0.000 1.053 210 Y CA -0.654 57.478 58.100 0.054 0.000 1.105 210 Y CB 1.881 40.369 38.460 0.047 0.000 1.258 210 Y HN 0.359 nan 8.280 nan 0.000 0.478 211 T N 3.584 117.318 114.554 -1.367 0.000 3.087 211 T HA 0.208 4.558 4.350 0.000 0.000 0.351 211 T C -2.037 172.098 174.700 -0.940 0.000 1.520 211 T CA -0.751 60.778 62.100 -0.952 0.000 1.111 211 T CB 1.045 69.731 68.868 -0.303 0.000 1.353 211 T HN 0.815 nan 8.240 nan 0.000 0.481 212 E N 2.794 122.756 120.200 -0.396 0.000 2.216 212 E HA 0.615 4.965 4.350 0.000 0.000 0.279 212 E C -1.408 175.288 176.600 0.160 0.000 0.997 212 E CA -0.686 55.743 56.400 0.049 0.000 0.817 212 E CB 0.862 30.715 29.700 0.255 0.000 1.096 212 E HN 0.452 nan 8.360 nan 0.000 0.393 213 F N 1.953 121.942 119.950 0.065 0.000 2.577 213 F HA 0.486 5.013 4.527 0.000 0.000 0.318 213 F C -1.098 174.772 175.800 0.116 0.000 1.065 213 F CA -0.435 57.617 58.000 0.088 0.000 0.929 213 F CB 2.280 41.295 39.000 0.025 0.000 1.237 213 F HN 0.236 nan 8.300 nan 0.000 0.468 214 T N 2.926 116.829 114.554 -1.084 0.000 2.890 214 T HA 0.341 4.691 4.350 0.000 0.000 0.295 214 T C -0.539 173.452 174.700 -1.180 0.000 0.993 214 T CA -0.669 60.843 62.100 -0.981 0.000 0.979 214 T CB 0.985 69.415 68.868 -0.730 0.000 0.967 214 T HN 0.783 nan 8.240 nan 0.000 0.441 215 T N 1.339 115.468 114.554 -0.708 0.000 2.900 215 T HA 0.210 4.560 4.350 0.000 0.000 0.307 215 T C -2.005 172.508 174.700 -0.312 0.000 1.065 215 T CA -1.463 60.423 62.100 -0.356 0.000 1.105 215 T CB 0.345 69.176 68.868 -0.061 0.000 0.979 215 T HN 0.122 nan 8.240 nan 0.000 0.544 216 P HA 0.027 nan 4.420 nan 0.000 0.261 216 P C 0.241 177.442 177.300 -0.166 0.000 1.288 216 P CA 0.698 63.710 63.100 -0.147 0.000 0.751 216 P CB -0.204 31.449 31.700 -0.079 0.000 1.103 217 D N -3.622 116.628 120.400 -0.249 0.000 2.651 217 D HA 0.155 4.795 4.640 0.000 0.000 0.280 217 D C 0.883 177.011 176.300 -0.287 0.000 1.496 217 D CA -0.233 53.604 54.000 -0.272 0.000 0.792 217 D CB -0.304 40.294 40.800 -0.338 0.000 1.144 217 D HN 0.100 nan 8.370 nan 0.000 0.470 218 G N 1.071 109.739 108.800 -0.221 0.000 2.132 218 G HA2 -0.228 3.732 3.960 0.000 0.000 0.228 218 G HA3 -0.228 3.732 3.960 0.000 0.000 0.228 218 G C -0.382 174.622 174.900 0.173 0.000 1.000 218 G CA -0.248 44.841 45.100 -0.018 0.000 0.693 218 G HN 0.621 nan 8.290 nan 0.000 0.515 219 H N -0.741 118.199 119.070 -0.217 0.000 2.504 219 H HA 0.505 5.061 4.556 0.000 0.000 0.322 219 H C -0.834 174.390 175.328 -0.173 0.000 1.055 219 H CA -0.826 55.211 56.048 -0.018 0.000 1.231 219 H CB 0.879 30.770 29.762 0.214 0.000 1.417 219 H HN 0.232 nan 8.280 nan 0.000 0.472 220 Y N 2.902 123.292 120.300 0.150 0.000 2.342 220 Y HA 0.215 4.765 4.550 0.000 0.000 0.338 220 Y C -0.604 175.419 175.900 0.205 0.000 0.965 220 Y CA -0.839 57.339 58.100 0.129 0.000 1.159 220 Y CB 0.202 38.594 38.460 -0.113 0.000 1.157 220 Y HN 0.532 nan 8.280 nan 0.000 0.486 221 Y N 0.768 121.256 120.300 0.313 0.000 2.567 221 Y HA 0.438 4.988 4.550 0.000 0.000 0.333 221 Y C 0.004 176.093 175.900 0.315 0.000 1.106 221 Y CA -1.581 56.708 58.100 0.316 0.000 1.157 221 Y CB 1.238 39.848 38.460 0.250 0.000 1.277 221 Y HN 0.455 nan 8.280 nan 0.000 0.490 222 D N 1.908 122.544 120.400 0.394 0.000 2.217 222 D HA 0.391 5.032 4.640 0.000 0.000 0.243 222 D C -0.812 175.573 176.300 0.141 0.000 1.054 222 D CA -0.061 54.140 54.000 0.335 0.000 0.838 222 D CB 1.712 42.671 40.800 0.265 0.000 1.162 222 D HN 0.231 nan 8.370 nan 0.000 0.472 223 I N 3.298 123.851 120.570 -0.028 0.000 2.382 223 I HA 0.367 4.537 4.170 0.000 0.000 0.286 223 I C 0.133 176.238 176.117 -0.019 0.000 1.002 223 I CA -0.440 60.736 61.300 -0.206 0.000 1.135 223 I CB 1.330 38.972 38.000 -0.595 0.000 1.288 223 I HN 0.186 nan 8.210 nan 0.000 0.448 224 L N 4.733 125.989 121.223 0.055 0.000 2.303 224 L HA 0.579 4.919 4.340 0.000 0.000 0.266 224 L C -0.118 176.720 176.870 -0.054 0.000 1.011 224 L CA -0.657 54.224 54.840 0.069 0.000 0.818 224 L CB 2.679 44.754 42.059 0.026 0.000 1.326 224 L HN 0.590 nan 8.230 nan 0.000 0.435 225 E N 1.817 121.936 120.200 -0.135 0.000 2.260 225 E HA 0.423 4.773 4.350 0.000 0.000 0.266 225 E C -1.815 174.673 176.600 -0.185 0.000 0.887 225 E CA -0.544 55.592 56.400 -0.440 0.000 0.777 225 E CB 1.618 30.921 29.700 -0.663 0.000 1.205 225 E HN 0.445 nan 8.360 nan 0.000 0.414 226 L N 6.790 127.922 121.223 -0.152 0.000 2.295 226 L HA 0.471 4.811 4.340 0.000 0.000 0.281 226 L C -2.156 174.701 176.870 -0.022 0.000 1.018 226 L CA -2.068 52.721 54.840 -0.086 0.000 0.841 226 L CB 1.369 43.311 42.059 -0.195 0.000 1.218 226 L HN 0.381 nan 8.230 nan 0.000 0.424 227 P HA 0.085 nan 4.420 nan 0.000 0.276 227 P C -1.160 176.271 177.300 0.218 0.000 1.235 227 P CA -0.076 63.076 63.100 0.087 0.000 0.772 227 P CB 0.769 32.492 31.700 0.038 0.000 0.871 228 Y N 1.317 121.835 120.300 0.364 0.000 2.326 228 Y HA 0.145 4.695 4.550 0.000 0.000 0.324 228 Y C 1.794 177.917 175.900 0.371 0.000 1.291 228 Y CA 0.038 58.373 58.100 0.392 0.000 1.348 228 Y CB 0.009 38.670 38.460 0.336 0.000 1.294 228 Y HN 0.527 nan 8.280 nan 0.000 0.525 229 H N -0.589 118.694 119.070 0.355 0.000 3.163 229 H HA 0.094 4.650 4.556 0.000 0.000 0.321 229 H C 1.191 176.628 175.328 0.183 0.000 1.006 229 H CA 0.132 56.317 56.048 0.228 0.000 1.344 229 H CB 0.038 29.922 29.762 0.203 0.000 1.272 229 H HN 0.931 nan 8.280 nan 0.000 0.594 230 G N 2.686 111.505 108.800 0.031 0.000 2.187 230 G HA2 -0.430 3.531 3.960 0.000 0.000 0.261 230 G HA3 -0.430 3.531 3.960 0.000 0.000 0.261 230 G C 0.247 175.108 174.900 -0.066 0.000 1.000 230 G CA 0.744 45.789 45.100 -0.092 0.000 0.718 230 G HN 1.108 nan 8.290 nan 0.000 0.519 231 D N -2.187 118.227 120.400 0.022 0.000 2.997 231 D HA -0.227 4.413 4.640 0.000 0.000 0.226 231 D C 1.692 177.955 176.300 -0.062 0.000 1.189 231 D CA 2.016 56.025 54.000 0.015 0.000 0.834 231 D CB -1.464 39.329 40.800 -0.011 0.000 1.105 231 D HN 0.596 nan 8.370 nan 0.000 0.415 232 T N -0.540 113.929 114.554 -0.142 0.000 2.614 232 T HA -0.063 4.287 4.350 0.000 0.000 0.263 232 T C 1.172 175.707 174.700 -0.276 0.000 1.055 232 T CA 0.756 62.624 62.100 -0.386 0.000 1.162 232 T CB 0.099 68.540 68.868 -0.712 0.000 0.863 232 T HN 0.224 nan 8.240 nan 0.000 0.414 233 L N 0.649 121.865 121.223 -0.012 0.000 2.334 233 L HA 0.556 4.897 4.340 0.000 0.000 0.272 233 L C -0.318 176.811 176.870 0.432 0.000 1.020 233 L CA -0.617 54.341 54.840 0.198 0.000 0.812 233 L CB 1.830 44.055 42.059 0.278 0.000 1.264 233 L HN 0.058 nan 8.230 nan 0.000 0.439 234 S N 1.909 117.878 115.700 0.449 0.000 2.536 234 S HA 0.572 5.042 4.470 0.000 0.000 0.287 234 S C -0.839 174.083 174.600 0.536 0.000 1.101 234 S CA -0.565 57.880 58.200 0.409 0.000 0.950 234 S CB 2.028 65.378 63.200 0.250 0.000 1.056 234 S HN 0.511 nan 8.310 nan 0.000 0.481 235 M N 3.782 123.620 119.600 0.395 0.000 2.088 235 M HA 0.593 5.073 4.480 0.000 0.000 0.346 235 M C -2.019 174.466 176.300 0.308 0.000 1.111 235 M CA -0.180 55.429 55.300 0.515 0.000 1.017 235 M CB -0.224 32.696 32.600 0.533 0.000 1.568 235 M HN 0.455 nan 8.290 nan 0.000 0.445 236 F N 5.913 126.094 119.950 0.384 0.000 2.436 236 F HA 0.597 5.124 4.527 0.000 0.000 0.340 236 F C -0.345 175.650 175.800 0.325 0.000 1.113 236 F CA -0.426 57.762 58.000 0.312 0.000 1.022 236 F CB 1.074 40.284 39.000 0.350 0.000 1.128 236 F HN 0.438 nan 8.300 nan 0.000 0.466 237 I N 3.245 124.014 120.570 0.331 0.000 2.436 237 I HA 0.644 4.814 4.170 0.000 0.000 0.289 237 I C -0.646 175.571 176.117 0.167 0.000 1.010 237 I CA -0.802 60.672 61.300 0.290 0.000 1.098 237 I CB 1.740 39.821 38.000 0.136 0.000 1.266 237 I HN 0.637 nan 8.210 nan 0.000 0.434 238 A N 5.339 128.283 122.820 0.206 0.000 2.343 238 A HA 0.942 5.262 4.320 0.000 0.000 0.308 238 A C -0.872 176.907 177.584 0.325 0.000 1.092 238 A CA -0.454 51.654 52.037 0.118 0.000 0.751 238 A CB 1.535 20.455 19.000 -0.134 0.000 1.203 238 A HN 0.812 nan 8.150 nan 0.000 0.452 239 A N 3.853 126.864 122.820 0.319 0.000 2.520 239 A HA 0.920 5.240 4.320 0.000 0.000 0.298 239 A C -3.138 174.533 177.584 0.144 0.000 1.051 239 A CA -1.628 50.581 52.037 0.286 0.000 0.690 239 A CB 1.477 20.603 19.000 0.210 0.000 1.281 239 A HN 0.577 nan 8.150 nan 0.000 0.402 240 P HA 0.055 nan 4.420 nan 0.000 0.270 240 P C -0.069 177.210 177.300 -0.035 0.000 1.223 240 P CA 0.274 63.188 63.100 -0.310 0.000 0.785 240 P CB 0.670 32.083 31.700 -0.479 0.000 0.923 241 Y N 0.111 120.346 120.300 -0.109 0.000 2.090 241 Y HA -0.115 4.435 4.550 0.000 0.000 0.274 241 Y C 1.855 177.696 175.900 -0.097 0.000 1.110 241 Y CA 1.684 59.748 58.100 -0.060 0.000 1.092 241 Y CB -0.514 37.927 38.460 -0.031 0.000 0.992 241 Y HN 0.322 nan 8.280 nan 0.000 0.479 242 E N 0.807 121.061 120.200 0.089 0.000 2.421 242 E HA 0.086 4.437 4.350 0.000 0.000 0.253 242 E C 0.028 176.583 176.600 -0.075 0.000 1.277 242 E CA -0.037 56.355 56.400 -0.013 0.000 0.968 242 E CB 0.403 30.090 29.700 -0.022 0.000 1.040 242 E HN 0.258 nan 8.360 nan 0.000 0.512 243 K N 0.287 120.633 120.400 -0.090 0.000 2.836 243 K HA 0.062 4.382 4.320 0.000 0.000 0.300 243 K C 0.655 177.203 176.600 -0.087 0.000 1.004 243 K CA -0.693 55.531 56.287 -0.105 0.000 1.140 243 K CB 0.300 32.736 32.500 -0.107 0.000 1.458 243 K HN 0.270 nan 8.250 nan 0.000 0.550 244 E N -1.225 118.932 120.200 -0.071 0.000 4.510 244 E HA -0.252 4.098 4.350 0.000 0.000 0.189 244 E C 0.273 176.822 176.600 -0.085 0.000 1.322 244 E CA 1.603 57.965 56.400 -0.063 0.000 2.269 244 E CB -1.909 27.757 29.700 -0.056 0.000 1.885 244 E HN 0.330 nan 8.360 nan 0.000 0.337 245 V N 4.999 124.837 119.914 -0.127 0.000 2.810 245 V HA -0.118 4.003 4.120 0.000 0.000 0.290 245 V C -1.939 174.070 176.094 -0.142 0.000 1.029 245 V CA 0.577 62.753 62.300 -0.206 0.000 1.219 245 V CB -0.820 30.843 31.823 -0.266 0.000 0.829 245 V HN 0.127 nan 8.190 nan 0.000 0.457 246 P HA 0.031 nan 4.420 nan 0.000 0.263 246 P C 0.593 177.959 177.300 0.110 0.000 1.195 246 P CA -0.295 62.814 63.100 0.015 0.000 0.762 246 P CB 0.640 32.367 31.700 0.045 0.000 0.799 247 L N 3.895 125.199 121.223 0.135 0.000 2.353 247 L HA -0.150 4.190 4.340 0.000 0.000 0.220 247 L C 2.172 179.218 176.870 0.295 0.000 1.133 247 L CA 1.671 56.672 54.840 0.267 0.000 0.798 247 L CB -1.067 41.113 42.059 0.201 0.000 0.922 247 L HN 0.321 nan 8.230 nan 0.000 0.445 248 S N -0.445 115.372 115.700 0.196 0.000 2.365 248 S HA -0.301 4.169 4.470 0.000 0.000 0.221 248 S C 2.281 177.007 174.600 0.210 0.000 1.037 248 S CA 1.722 60.015 58.200 0.155 0.000 1.060 248 S CB -0.614 62.649 63.200 0.104 0.000 0.974 248 S HN 0.689 nan 8.310 nan 0.000 0.427 249 A N 1.522 124.523 122.820 0.301 0.000 1.957 249 A HA -0.231 4.089 4.320 0.000 0.000 0.224 249 A C 2.188 179.927 177.584 0.258 0.000 1.287 249 A CA 2.288 54.548 52.037 0.372 0.000 0.682 249 A CB -1.321 18.134 19.000 0.760 0.000 0.833 249 A HN 0.605 nan 8.150 nan 0.000 0.482 250 L N -0.016 121.333 121.223 0.210 0.000 1.948 250 L HA -0.139 4.201 4.340 0.000 0.000 0.212 250 L C 2.934 179.863 176.870 0.097 0.000 1.074 250 L CA 3.253 58.093 54.840 -0.001 0.000 0.753 250 L CB -1.280 40.597 42.059 -0.304 0.000 0.888 250 L HN 0.640 nan 8.230 nan 0.000 0.432 251 T N -2.637 111.996 114.554 0.132 0.000 2.896 251 T HA -0.217 4.134 4.350 0.000 0.000 0.270 251 T C 1.687 176.425 174.700 0.064 0.000 1.104 251 T CA 1.598 63.778 62.100 0.132 0.000 1.115 251 T CB -0.817 68.152 68.868 0.167 0.000 0.843 251 T HN 0.423 nan 8.240 nan 0.000 0.523 252 N N 1.683 120.417 118.700 0.056 0.000 2.300 252 N HA 0.047 4.787 4.740 0.000 0.000 0.179 252 N C 1.295 176.813 175.510 0.013 0.000 1.016 252 N CA 1.335 54.399 53.050 0.023 0.000 0.876 252 N CB -0.084 38.424 38.487 0.035 0.000 0.979 252 N HN 0.705 nan 8.380 nan 0.000 0.432 253 I N -1.662 118.924 120.570 0.028 0.000 3.856 253 I HA 0.282 4.452 4.170 0.000 0.000 0.330 253 I C -0.151 175.951 176.117 -0.025 0.000 1.546 253 I CA -0.785 60.520 61.300 0.008 0.000 1.132 253 I CB -0.211 37.808 38.000 0.031 0.000 1.157 253 I HN -0.233 nan 8.210 nan 0.000 0.440 254 L N 1.874 123.081 121.223 -0.027 0.000 2.433 254 L HA 0.554 4.894 4.340 0.000 0.000 0.275 254 L C -0.004 176.786 176.870 -0.134 0.000 1.128 254 L CA 0.818 55.602 54.840 -0.093 0.000 0.875 254 L CB 0.021 42.079 42.059 -0.003 0.000 1.171 254 L HN 0.361 nan 8.230 nan 0.000 0.463 255 S N 2.792 118.353 115.700 -0.233 0.000 2.627 255 S HA 0.659 5.130 4.470 0.000 0.000 0.283 255 S C 0.917 175.338 174.600 -0.299 0.000 1.127 255 S CA -0.207 57.868 58.200 -0.208 0.000 0.863 255 S CB 1.655 64.765 63.200 -0.149 0.000 1.121 255 S HN 0.718 nan 8.310 nan 0.000 0.479 256 A N 0.621 123.272 122.820 -0.282 0.000 1.978 256 A HA -0.162 4.158 4.320 0.000 0.000 0.220 256 A C 1.981 179.360 177.584 -0.343 0.000 1.170 256 A CA 2.015 53.816 52.037 -0.393 0.000 0.636 256 A CB -0.671 17.941 19.000 -0.646 0.000 0.810 256 A HN 0.693 nan 8.150 nan 0.000 0.448 257 Q N -0.711 118.960 119.800 -0.216 0.000 2.016 257 Q HA -0.105 4.235 4.340 0.000 0.000 0.200 257 Q C 1.884 177.724 176.000 -0.267 0.000 0.978 257 Q CA 1.588 57.315 55.803 -0.125 0.000 0.833 257 Q CB -0.537 28.166 28.738 -0.058 0.000 0.895 257 Q HN 0.466 nan 8.270 nan 0.000 0.427 258 L N 0.390 121.376 121.223 -0.395 0.000 2.010 258 L HA -0.246 4.094 4.340 0.000 0.000 0.219 258 L C 2.055 178.306 176.870 -1.031 0.000 1.077 258 L CA 1.972 56.411 54.840 -0.668 0.000 0.773 258 L CB -0.749 40.833 42.059 -0.794 0.000 0.892 258 L HN 0.453 nan 8.230 nan 0.000 0.436 259 I N -1.333 118.628 120.570 -1.016 0.000 2.127 259 I HA -0.345 3.825 4.170 0.000 0.000 0.241 259 I C 2.322 178.136 176.117 -0.505 0.000 1.075 259 I CA 1.639 62.365 61.300 -0.957 0.000 1.334 259 I CB -0.678 36.876 38.000 -0.744 0.000 1.040 259 I HN 0.217 nan 8.210 nan 0.000 0.405 260 S N -0.686 114.818 115.700 -0.325 0.000 2.440 260 S HA -0.246 4.224 4.470 0.000 0.000 0.238 260 S C 1.871 176.451 174.600 -0.033 0.000 1.010 260 S CA 1.323 59.447 58.200 -0.127 0.000 0.972 260 S CB -0.478 62.684 63.200 -0.065 0.000 0.774 260 S HN 0.513 nan 8.310 nan 0.000 0.501 261 H N -0.137 118.807 119.070 -0.209 0.000 2.415 261 H HA 0.036 4.592 4.556 0.000 0.000 0.297 261 H C 1.654 177.005 175.328 0.040 0.000 1.048 261 H CA 1.204 57.192 56.048 -0.101 0.000 1.365 261 H CB -0.118 29.550 29.762 -0.157 0.000 1.421 261 H HN 0.323 nan 8.280 nan 0.000 0.533 262 W N 1.500 122.705 121.300 -0.157 0.000 2.354 262 W HA -0.072 4.588 4.660 0.000 0.000 0.315 262 W C 2.317 178.809 176.519 -0.046 0.000 1.206 262 W CA 1.088 58.337 57.345 -0.160 0.000 1.290 262 W CB -1.010 28.375 29.460 -0.125 0.000 1.152 262 W HN 0.227 nan 8.180 nan 0.000 0.489 263 K N 0.490 121.059 120.400 0.282 0.000 2.442 263 K HA -0.099 4.221 4.320 0.000 0.000 0.199 263 K C 2.004 178.676 176.600 0.121 0.000 1.044 263 K CA 1.258 57.704 56.287 0.266 0.000 0.941 263 K CB -0.445 32.211 32.500 0.260 0.000 0.759 263 K HN 0.088 nan 8.250 nan 0.000 0.472 264 G N 1.737 110.563 108.800 0.044 0.000 2.575 264 G HA2 -0.245 3.715 3.960 0.000 0.000 0.215 264 G HA3 -0.245 3.715 3.960 0.000 0.000 0.215 264 G C 0.774 175.670 174.900 -0.008 0.000 1.262 264 G CA 0.792 45.889 45.100 -0.004 0.000 0.807 264 G HN 0.511 nan 8.290 nan 0.000 0.567 265 N N 0.638 119.306 118.700 -0.053 0.000 2.575 265 N HA 0.187 4.927 4.740 0.000 0.000 0.275 265 N C 0.239 175.746 175.510 -0.004 0.000 1.202 265 N CA -0.090 52.948 53.050 -0.020 0.000 0.945 265 N CB 0.281 38.751 38.487 -0.029 0.000 1.247 265 N HN 0.297 nan 8.380 nan 0.000 0.510 266 M N 0.866 120.478 119.600 0.019 0.000 2.283 266 M HA 0.232 4.712 4.480 0.000 0.000 0.314 266 M C 0.060 176.381 176.300 0.036 0.000 1.153 266 M CA 0.063 55.372 55.300 0.016 0.000 1.084 266 M CB 1.352 33.986 32.600 0.056 0.000 1.468 266 M HN 0.164 nan 8.290 nan 0.000 0.474 267 T N -0.861 113.726 114.554 0.056 0.000 3.172 267 T HA 0.437 4.788 4.350 0.000 0.000 0.320 267 T C -0.677 174.082 174.700 0.099 0.000 1.085 267 T CA -1.142 61.001 62.100 0.072 0.000 1.052 267 T CB 0.934 69.847 68.868 0.076 0.000 1.107 267 T HN 0.644 nan 8.240 nan 0.000 0.458 268 R N 2.282 122.821 120.500 0.064 0.000 2.480 268 R HA 0.431 4.771 4.340 0.000 0.000 0.303 268 R C -0.401 175.939 176.300 0.065 0.000 0.985 268 R CA 0.099 56.230 56.100 0.051 0.000 1.051 268 R CB -0.044 30.257 30.300 0.001 0.000 0.935 268 R HN 0.560 nan 8.270 nan 0.000 0.410 269 L N 5.127 126.407 121.223 0.095 0.000 2.422 269 L HA 0.475 4.815 4.340 0.000 0.000 0.264 269 L C -2.267 174.644 176.870 0.068 0.000 0.984 269 L CA -2.683 52.205 54.840 0.080 0.000 0.819 269 L CB 2.735 44.860 42.059 0.111 0.000 1.330 269 L HN 0.432 nan 8.230 nan 0.000 0.410 270 P HA 0.246 nan 4.420 nan 0.000 0.271 270 P C -1.137 176.182 177.300 0.032 0.000 1.226 270 P CA -0.078 63.038 63.100 0.027 0.000 0.765 270 P CB 0.877 32.577 31.700 -0.000 0.000 0.835 271 R N 1.697 122.246 120.500 0.083 0.000 2.690 271 R HA 0.407 4.747 4.340 0.000 0.000 0.269 271 R C -1.141 175.179 176.300 0.033 0.000 1.037 271 R CA -1.200 54.907 56.100 0.012 0.000 0.877 271 R CB 1.169 31.417 30.300 -0.086 0.000 1.255 271 R HN 0.313 nan 8.270 nan 0.000 0.467 272 L N 2.742 123.933 121.223 -0.054 0.000 2.255 272 L HA 0.382 4.722 4.340 0.000 0.000 0.289 272 L C -1.167 175.608 176.870 -0.158 0.000 1.046 272 L CA -0.394 54.412 54.840 -0.056 0.000 0.816 272 L CB 0.791 42.825 42.059 -0.042 0.000 1.197 272 L HN 0.487 nan 8.230 nan 0.000 0.427 273 L N 6.717 127.792 121.223 -0.246 0.000 2.264 273 L HA 0.536 4.876 4.340 0.000 0.000 0.289 273 L C -0.877 175.926 176.870 -0.112 0.000 1.044 273 L CA 0.034 54.652 54.840 -0.370 0.000 0.807 273 L CB 1.396 42.941 42.059 -0.856 0.000 1.192 273 L HN 0.416 nan 8.230 nan 0.000 0.425 274 V N 6.949 126.814 119.914 -0.082 0.000 2.334 274 V HA 0.441 4.561 4.120 0.000 0.000 0.281 274 V C -0.623 175.457 176.094 -0.023 0.000 1.016 274 V CA -0.497 61.818 62.300 0.025 0.000 0.832 274 V CB 1.276 33.143 31.823 0.073 0.000 0.999 274 V HN 0.649 nan 8.190 nan 0.000 0.439 275 L N 9.149 130.357 121.223 -0.025 0.000 2.372 275 L HA 0.716 5.056 4.340 0.000 0.000 0.274 275 L C -2.474 174.363 176.870 -0.055 0.000 0.988 275 L CA -1.941 52.835 54.840 -0.106 0.000 0.833 275 L CB 2.409 44.362 42.059 -0.177 0.000 1.236 275 L HN 0.343 nan 8.230 nan 0.000 0.410 276 P HA 0.029 nan 4.420 nan 0.000 0.265 276 P C -1.004 176.399 177.300 0.172 0.000 1.193 276 P CA 0.022 63.184 63.100 0.104 0.000 0.765 276 P CB 0.559 32.328 31.700 0.116 0.000 0.823 277 K N 2.823 123.271 120.400 0.080 0.000 2.258 277 K HA 0.443 4.763 4.320 0.000 0.000 0.264 277 K C 0.061 176.767 176.600 0.178 0.000 1.007 277 K CA 0.087 56.387 56.287 0.021 0.000 0.941 277 K CB 0.160 32.638 32.500 -0.035 0.000 0.966 277 K HN 0.524 nan 8.250 nan 0.000 0.480 278 F N -2.560 117.372 119.950 -0.030 0.000 2.639 278 F HA 0.339 4.866 4.527 -0.000 0.000 0.320 278 F C -1.279 174.495 175.800 -0.044 0.000 1.128 278 F CA -0.879 57.104 58.000 -0.029 0.000 1.037 278 F CB 1.281 40.281 39.000 -0.001 0.000 1.288 278 F HN 0.185 nan 8.300 nan 0.000 0.463 279 S N 4.940 120.697 115.700 0.095 0.000 2.669 279 S HA 0.747 5.217 4.470 0.000 0.000 0.315 279 S C -0.698 173.979 174.600 0.128 0.000 1.106 279 S CA -0.602 57.614 58.200 0.027 0.000 1.107 279 S CB 0.776 63.970 63.200 -0.009 0.000 0.990 279 S HN 0.621 nan 8.310 nan 0.000 0.471 280 L N 2.332 123.664 121.223 0.181 0.000 2.313 280 L HA 0.706 5.046 4.340 0.000 0.000 0.268 280 L C 0.077 177.043 176.870 0.160 0.000 1.010 280 L CA -0.740 54.213 54.840 0.189 0.000 0.814 280 L CB 1.515 43.732 42.059 0.262 0.000 1.304 280 L HN 0.500 nan 8.230 nan 0.000 0.441 281 E N 0.269 120.561 120.200 0.153 0.000 2.292 281 E HA 0.570 4.920 4.350 0.000 0.000 0.272 281 E C -1.763 174.931 176.600 0.157 0.000 0.881 281 E CA -0.399 56.090 56.400 0.149 0.000 0.754 281 E CB 2.418 32.192 29.700 0.124 0.000 1.201 281 E HN 0.611 nan 8.360 nan 0.000 0.425 282 T N 2.871 117.528 114.554 0.172 0.000 2.933 282 T HA 0.344 4.694 4.350 0.000 0.000 0.305 282 T C -1.466 173.333 174.700 0.166 0.000 1.092 282 T CA -0.758 61.449 62.100 0.178 0.000 1.008 282 T CB 1.616 70.622 68.868 0.230 0.000 1.102 282 T HN 0.519 nan 8.240 nan 0.000 0.469 283 E N 2.088 122.379 120.200 0.152 0.000 2.302 283 E HA 0.553 4.903 4.350 0.000 0.000 0.263 283 E C -1.050 175.632 176.600 0.137 0.000 0.897 283 E CA -0.799 55.683 56.400 0.137 0.000 0.809 283 E CB 1.241 31.013 29.700 0.120 0.000 1.270 283 E HN 0.527 nan 8.360 nan 0.000 0.410 284 V N 1.422 121.429 119.914 0.155 0.000 2.581 284 V HA 0.545 4.665 4.120 0.000 0.000 0.303 284 V C -0.447 175.723 176.094 0.127 0.000 1.041 284 V CA -0.763 61.633 62.300 0.160 0.000 0.907 284 V CB 1.783 33.760 31.823 0.257 0.000 0.994 284 V HN 0.736 nan 8.190 nan 0.000 0.442 285 D N 3.402 123.857 120.400 0.092 0.000 2.500 285 D HA 0.334 4.974 4.640 0.000 0.000 0.219 285 D C 1.055 177.391 176.300 0.059 0.000 1.137 285 D CA -0.227 53.814 54.000 0.068 0.000 0.946 285 D CB 0.392 41.212 40.800 0.033 0.000 1.022 285 D HN 0.632 nan 8.370 nan 0.000 0.518 286 L N 2.337 123.628 121.223 0.114 0.000 2.683 286 L HA -0.192 4.148 4.340 0.000 0.000 0.236 286 L C 2.567 179.447 176.870 0.016 0.000 1.179 286 L CA 0.439 55.358 54.840 0.132 0.000 0.822 286 L CB -0.492 41.698 42.059 0.218 0.000 0.952 286 L HN 0.428 nan 8.230 nan 0.000 0.455 287 R N 1.048 121.468 120.500 -0.133 0.000 2.088 287 R HA -0.203 4.137 4.340 0.000 0.000 0.232 287 R C 2.202 178.185 176.300 -0.527 0.000 1.136 287 R CA 1.933 57.672 56.100 -0.602 0.000 0.926 287 R CB -0.264 29.748 30.300 -0.481 0.000 0.837 287 R HN 0.341 nan 8.270 nan 0.000 0.429 288 K N -0.466 119.773 120.400 -0.268 0.000 2.025 288 K HA -0.064 4.256 4.320 0.000 0.000 0.207 288 K C -0.773 175.751 176.600 -0.127 0.000 1.049 288 K CA 1.130 57.305 56.287 -0.188 0.000 0.933 288 K CB -0.788 31.640 32.500 -0.118 0.000 0.714 288 K HN 0.154 nan 8.250 nan 0.000 0.438 289 P HA -0.170 nan 4.420 nan 0.000 0.216 289 P C 1.123 178.409 177.300 -0.023 0.000 1.150 289 P CA 1.266 64.331 63.100 -0.059 0.000 0.843 289 P CB 0.067 31.748 31.700 -0.032 0.000 0.787 290 L N -0.937 120.299 121.223 0.021 0.000 2.156 290 L HA -0.116 4.224 4.340 0.000 0.000 0.208 290 L C 2.328 179.275 176.870 0.127 0.000 1.095 290 L CA 1.322 56.248 54.840 0.143 0.000 0.770 290 L CB -0.762 41.502 42.059 0.340 0.000 0.914 290 L HN 0.017 nan 8.230 nan 0.000 0.439 291 E N 0.374 120.581 120.200 0.012 0.000 2.106 291 E HA -0.190 4.160 4.350 0.000 0.000 0.192 291 E C 1.734 178.348 176.600 0.023 0.000 0.984 291 E CA 1.108 57.523 56.400 0.025 0.000 0.806 291 E CB -0.143 29.515 29.700 -0.070 0.000 0.750 291 E HN 0.570 nan 8.360 nan 0.000 0.458 292 N N 0.407 119.101 118.700 -0.009 0.000 2.364 292 N HA -0.111 4.629 4.740 0.000 0.000 0.183 292 N C 1.153 176.668 175.510 0.009 0.000 1.022 292 N CA 0.421 53.463 53.050 -0.012 0.000 0.883 292 N CB 0.071 38.533 38.487 -0.041 0.000 0.965 292 N HN 0.114 nan 8.380 nan 0.000 0.438 293 L N -0.500 120.746 121.223 0.038 0.000 2.653 293 L HA 0.245 4.585 4.340 0.000 0.000 0.231 293 L C 1.416 178.345 176.870 0.098 0.000 1.153 293 L CA -0.093 54.788 54.840 0.067 0.000 0.933 293 L CB 0.231 42.344 42.059 0.090 0.000 1.175 293 L HN 0.219 nan 8.230 nan 0.000 0.473 294 G N 0.190 109.040 108.800 0.082 0.000 2.345 294 G HA2 -0.312 3.648 3.960 0.000 0.000 0.218 294 G HA3 -0.312 3.648 3.960 0.000 0.000 0.218 294 G C 0.466 175.428 174.900 0.103 0.000 1.058 294 G CA -0.263 44.886 45.100 0.080 0.000 0.632 294 G HN 0.240 nan 8.290 nan 0.000 0.508 295 M N 3.314 123.002 119.600 0.147 0.000 3.102 295 M HA 0.311 4.791 4.480 0.000 0.000 0.269 295 M C 1.670 178.133 176.300 0.273 0.000 1.551 295 M CA 1.181 56.587 55.300 0.177 0.000 1.629 295 M CB 0.113 32.843 32.600 0.217 0.000 1.324 295 M HN 0.480 nan 8.290 nan 0.000 0.509 296 T N -3.829 110.846 114.554 0.202 0.000 2.978 296 T HA 0.070 4.421 4.350 0.000 0.000 0.248 296 T C 1.092 175.932 174.700 0.233 0.000 1.018 296 T CA 0.014 62.266 62.100 0.254 0.000 1.026 296 T CB 0.136 69.084 68.868 0.134 0.000 1.032 296 T HN 0.340 nan 8.240 nan 0.000 0.485 297 D N 2.801 123.272 120.400 0.118 0.000 2.123 297 D HA -0.103 4.537 4.640 0.000 0.000 0.196 297 D C 2.174 178.508 176.300 0.056 0.000 0.992 297 D CA 1.713 55.752 54.000 0.066 0.000 0.833 297 D CB -0.536 40.269 40.800 0.008 0.000 0.954 297 D HN 0.660 nan 8.370 nan 0.000 0.455 298 M N -1.394 118.199 119.600 -0.012 0.000 2.195 298 M HA -0.137 4.343 4.480 0.000 0.000 0.260 298 M C 1.227 177.451 176.300 -0.128 0.000 1.066 298 M CA 1.591 56.846 55.300 -0.073 0.000 1.089 298 M CB -0.676 31.757 32.600 -0.279 0.000 1.377 298 M HN -0.101 nan 8.290 nan 0.000 0.411 299 F N -0.008 120.016 119.950 0.125 0.000 2.776 299 F HA 0.331 4.858 4.527 0.000 0.000 0.300 299 F C 0.927 176.694 175.800 -0.056 0.000 1.116 299 F CA -0.410 57.637 58.000 0.078 0.000 1.375 299 F CB 0.011 39.042 39.000 0.052 0.000 1.109 299 F HN 0.025 nan 8.300 nan 0.000 0.585 300 R N 1.475 122.019 120.500 0.073 0.000 2.221 300 R HA 0.128 4.468 4.340 0.000 0.000 0.327 300 R C 1.294 177.443 176.300 -0.252 0.000 1.033 300 R CA -0.077 55.981 56.100 -0.070 0.000 0.887 300 R CB 0.621 30.936 30.300 0.026 0.000 1.057 300 R HN 0.226 nan 8.270 nan 0.000 0.455 301 Q N 2.984 122.450 119.800 -0.557 0.000 2.112 301 Q HA -0.173 4.168 4.340 0.000 0.000 0.206 301 Q C -0.123 175.556 176.000 -0.535 0.000 0.987 301 Q CA 1.800 57.142 55.803 -0.769 0.000 0.858 301 Q CB 0.050 28.256 28.738 -0.887 0.000 0.905 301 Q HN 0.665 nan 8.270 nan 0.000 0.420 302 F N -0.536 119.384 119.950 -0.051 0.000 2.750 302 F HA 0.279 4.806 4.527 0.000 0.000 0.297 302 F C 1.075 176.878 175.800 0.004 0.000 1.138 302 F CA -0.164 57.834 58.000 -0.004 0.000 1.346 302 F CB 0.654 39.651 39.000 -0.006 0.000 0.965 302 F HN 0.072 nan 8.300 nan 0.000 0.514 303 Q N -0.193 119.669 119.800 0.104 0.000 2.279 303 Q HA 0.363 4.703 4.340 0.000 0.000 0.261 303 Q C 0.945 176.976 176.000 0.051 0.000 0.796 303 Q CA -0.068 55.782 55.803 0.079 0.000 0.971 303 Q CB 0.659 29.437 28.738 0.067 0.000 1.179 303 Q HN 0.213 nan 8.270 nan 0.000 0.505 304 A N 1.912 124.770 122.820 0.062 0.000 2.520 304 A HA 0.077 4.397 4.320 0.000 0.000 0.235 304 A C -0.244 177.387 177.584 0.077 0.000 1.065 304 A CA 0.544 52.641 52.037 0.101 0.000 0.764 304 A CB 0.181 19.351 19.000 0.284 0.000 1.002 304 A HN 0.154 nan 8.150 nan 0.000 0.502 305 D N 1.765 122.115 120.400 -0.083 0.000 2.389 305 D HA 0.401 5.041 4.640 0.000 0.000 0.256 305 D C -1.334 174.783 176.300 -0.305 0.000 1.239 305 D CA -0.203 53.731 54.000 -0.110 0.000 0.925 305 D CB 0.239 40.964 40.800 -0.124 0.000 1.145 305 D HN 0.279 nan 8.370 nan 0.000 0.542 306 F N 1.590 121.499 119.950 -0.068 0.000 2.850 306 F HA 0.086 4.613 4.527 0.000 0.000 0.306 306 F C 2.304 178.037 175.800 -0.112 0.000 1.162 306 F CA -0.266 57.673 58.000 -0.102 0.000 1.327 306 F CB 0.611 39.526 39.000 -0.141 0.000 0.953 306 F HN 0.246 nan 8.300 nan 0.000 0.507 307 T N -3.956 110.610 114.554 0.021 0.000 2.897 307 T HA -0.183 4.167 4.350 0.000 0.000 0.271 307 T C 2.027 176.723 174.700 -0.007 0.000 1.084 307 T CA 1.767 63.871 62.100 0.006 0.000 1.123 307 T CB -0.328 68.542 68.868 0.003 0.000 0.865 307 T HN 0.174 nan 8.240 nan 0.000 0.496 308 S N 0.700 116.396 115.700 -0.007 0.000 2.481 308 S HA 0.181 4.651 4.470 0.000 0.000 0.231 308 S C 1.551 176.108 174.600 -0.071 0.000 0.996 308 S CA 0.654 58.881 58.200 0.045 0.000 0.942 308 S CB -0.196 63.067 63.200 0.105 0.000 0.768 308 S HN 0.476 nan 8.310 nan 0.000 0.520 309 L N -0.051 121.005 121.223 -0.278 0.000 2.433 309 L HA 0.439 4.779 4.340 0.000 0.000 0.200 309 L C 0.443 177.079 176.870 -0.391 0.000 1.059 309 L CA 0.854 55.253 54.840 -0.735 0.000 0.835 309 L CB 0.471 42.137 42.059 -0.655 0.000 1.076 309 L HN 0.088 nan 8.230 nan 0.000 0.481 310 S N 0.081 115.669 115.700 -0.187 0.000 2.423 310 S HA 0.245 4.715 4.470 0.000 0.000 0.213 310 S C -0.702 173.870 174.600 -0.047 0.000 1.131 310 S CA -0.397 57.736 58.200 -0.111 0.000 1.155 310 S CB -0.148 62.977 63.200 -0.125 0.000 1.202 310 S HN 0.456 nan 8.310 nan 0.000 0.441 311 D N 2.233 122.618 120.400 -0.025 0.000 2.396 311 D HA 0.044 4.684 4.640 0.000 0.000 0.255 311 D C 0.749 177.049 176.300 0.000 0.000 1.224 311 D CA 0.151 54.150 54.000 -0.002 0.000 0.894 311 D CB 0.169 40.973 40.800 0.007 0.000 0.939 311 D HN 0.632 nan 8.370 nan 0.000 0.506 312 Q N 0.223 120.016 119.800 -0.011 0.000 3.072 312 Q HA 0.080 4.420 4.340 0.000 0.000 0.231 312 Q C 0.159 176.157 176.000 -0.003 0.000 1.167 312 Q CA -0.696 55.102 55.803 -0.008 0.000 0.318 312 Q CB 0.239 28.966 28.738 -0.018 0.000 5.789 312 Q HN 0.229 nan 8.270 nan 0.000 0.322 313 E N 1.149 121.342 120.200 -0.013 0.000 2.467 313 E HA -0.008 4.342 4.350 0.000 0.000 0.264 313 E C -2.191 174.401 176.600 -0.014 0.000 1.020 313 E CA -1.243 55.150 56.400 -0.012 0.000 0.945 313 E CB 0.429 30.112 29.700 -0.028 0.000 0.942 313 E HN 0.202 nan 8.360 nan 0.000 0.449 314 P HA 0.053 nan 4.420 nan 0.000 0.270 314 P C -0.815 176.464 177.300 -0.036 0.000 1.242 314 P CA 0.431 63.532 63.100 0.002 0.000 0.768 314 P CB 0.363 32.063 31.700 -0.001 0.000 0.820 315 L N 4.534 125.744 121.223 -0.020 0.000 2.376 315 L HA 0.729 5.069 4.340 0.000 0.000 0.267 315 L C 0.155 177.011 176.870 -0.023 0.000 1.035 315 L CA -0.735 54.022 54.840 -0.137 0.000 0.800 315 L CB 1.232 43.162 42.059 -0.216 0.000 1.290 315 L HN 0.644 nan 8.230 nan 0.000 0.462 316 H N -2.829 116.050 119.070 -0.318 0.000 2.967 316 H HA 0.172 4.728 4.556 -0.000 0.000 0.279 316 H C -1.518 173.573 175.328 -0.394 0.000 1.227 316 H CA -0.986 54.910 56.048 -0.253 0.000 1.549 316 H CB -0.132 29.576 29.762 -0.090 0.000 1.984 316 H HN 0.120 nan 8.280 nan 0.000 0.505 317 V N 2.445 122.194 119.914 -0.275 0.000 2.420 317 V HA 0.270 4.391 4.120 0.000 0.000 0.274 317 V C 1.465 177.543 176.094 -0.027 0.000 1.003 317 V CA 0.954 63.089 62.300 -0.276 0.000 1.092 317 V CB -0.207 31.407 31.823 -0.349 0.000 1.002 317 V HN 1.012 nan 8.190 nan 0.000 0.473 318 A N 5.625 128.351 122.820 -0.156 0.000 2.251 318 A HA 0.487 4.807 4.320 0.000 0.000 0.209 318 A C 0.319 177.898 177.584 -0.009 0.000 1.187 318 A CA 0.280 52.277 52.037 -0.066 0.000 0.823 318 A CB 0.063 18.901 19.000 -0.270 0.000 0.846 318 A HN 0.828 nan 8.150 nan 0.000 0.486 319 L N -1.815 119.414 121.223 0.011 0.000 3.657 319 L HA 0.559 4.899 4.340 0.000 0.000 0.264 319 L C -1.291 175.625 176.870 0.077 0.000 0.988 319 L CA 0.059 54.928 54.840 0.048 0.000 1.245 319 L CB 0.532 42.568 42.059 -0.039 0.000 1.965 319 L HN 0.291 nan 8.230 nan 0.000 0.626 320 A N 6.269 129.193 122.820 0.174 0.000 2.335 320 A HA 0.928 5.248 4.320 0.000 0.000 0.304 320 A C -1.252 176.426 177.584 0.157 0.000 1.118 320 A CA -0.342 51.798 52.037 0.171 0.000 0.757 320 A CB 1.081 20.238 19.000 0.262 0.000 1.188 320 A HN 1.256 nan 8.150 nan 0.000 0.460 321 L N -0.591 120.700 121.223 0.113 0.000 2.479 321 L HA 0.836 5.176 4.340 0.000 0.000 0.255 321 L C -0.963 175.959 176.870 0.086 0.000 1.026 321 L CA -0.898 54.004 54.840 0.104 0.000 0.842 321 L CB 2.051 44.161 42.059 0.086 0.000 1.444 321 L HN 0.719 nan 8.230 nan 0.000 0.409 322 Q N 1.536 121.382 119.800 0.077 0.000 2.347 322 Q HA 0.526 4.866 4.340 0.000 0.000 0.271 322 Q C -1.804 174.235 176.000 0.065 0.000 1.064 322 Q CA -0.792 55.033 55.803 0.037 0.000 0.800 322 Q CB 2.986 31.675 28.738 -0.082 0.000 1.304 322 Q HN 0.714 nan 8.270 nan 0.000 0.438 323 K N 2.681 123.133 120.400 0.087 0.000 2.443 323 K HA 0.608 4.928 4.320 0.000 0.000 0.252 323 K C -1.891 174.797 176.600 0.148 0.000 0.933 323 K CA -0.626 55.735 56.287 0.122 0.000 0.792 323 K CB 1.979 34.557 32.500 0.130 0.000 1.185 323 K HN 0.438 nan 8.250 nan 0.000 0.425 324 V N 4.218 124.234 119.914 0.170 0.000 2.569 324 V HA 0.340 4.460 4.120 0.000 0.000 0.301 324 V C -0.976 175.229 176.094 0.185 0.000 1.044 324 V CA -0.948 61.476 62.300 0.206 0.000 0.874 324 V CB 1.740 33.714 31.823 0.251 0.000 1.002 324 V HN 0.721 nan 8.190 nan 0.000 0.424 325 K N 4.162 124.668 120.400 0.177 0.000 2.263 325 K HA 0.636 4.956 4.320 0.000 0.000 0.272 325 K C -0.972 175.608 176.600 -0.032 0.000 1.033 325 K CA -0.591 55.786 56.287 0.151 0.000 0.884 325 K CB 1.956 34.633 32.500 0.295 0.000 1.107 325 K HN 0.532 nan 8.250 nan 0.000 0.460 326 I N 2.188 122.735 120.570 -0.038 0.000 2.474 326 I HA 0.217 4.387 4.170 0.000 0.000 0.294 326 I C -1.086 174.891 176.117 -0.232 0.000 1.005 326 I CA -0.317 60.872 61.300 -0.184 0.000 1.113 326 I CB 1.497 39.495 38.000 -0.003 0.000 1.289 326 I HN 0.556 nan 8.210 nan 0.000 0.436 327 E N 5.846 125.790 120.200 -0.426 0.000 2.256 327 E HA 0.558 4.908 4.350 0.000 0.000 0.268 327 E C -1.579 174.676 176.600 -0.576 0.000 0.877 327 E CA -0.785 55.350 56.400 -0.440 0.000 0.757 327 E CB 2.601 32.104 29.700 -0.328 0.000 1.183 327 E HN 0.326 nan 8.360 nan 0.000 0.418 328 V N 4.763 124.264 119.914 -0.688 0.000 2.443 328 V HA 0.351 4.471 4.120 0.000 0.000 0.293 328 V C -0.069 175.798 176.094 -0.377 0.000 1.021 328 V CA -0.691 61.236 62.300 -0.622 0.000 0.848 328 V CB 1.111 32.269 31.823 -1.109 0.000 0.998 328 V HN 0.710 nan 8.190 nan 0.000 0.424 329 N N 3.000 121.591 118.700 -0.182 0.000 3.343 329 N HA 0.359 5.099 4.740 0.000 0.000 0.330 329 N C 0.491 176.032 175.510 0.051 0.000 1.560 329 N CA -0.629 52.364 53.050 -0.096 0.000 0.752 329 N CB 1.525 39.955 38.487 -0.094 0.000 1.863 329 N HN 0.194 nan 8.380 nan 0.000 0.636 330 E N 0.514 120.740 120.200 0.044 0.000 2.033 330 E HA -0.144 4.206 4.350 0.000 0.000 0.199 330 E C 1.028 177.905 176.600 0.463 0.000 1.011 330 E CA 2.557 59.049 56.400 0.153 0.000 0.815 330 E CB -0.223 29.553 29.700 0.126 0.000 0.755 330 E HN 0.709 nan 8.360 nan 0.000 0.451 331 S N -2.506 113.403 115.700 0.349 0.000 4.302 331 S HA 0.525 4.995 4.470 0.000 0.000 0.218 331 S C 1.528 176.174 174.600 0.077 0.000 1.068 331 S CA -0.259 58.189 58.200 0.412 0.000 1.744 331 S CB 0.341 63.668 63.200 0.213 0.000 0.931 331 S HN 0.172 nan 8.310 nan 0.000 0.734 332 G N 0.402 109.184 108.800 -0.029 0.000 2.887 332 G HA2 0.419 4.379 3.960 0.000 0.000 0.211 332 G HA3 0.419 4.379 3.960 0.000 0.000 0.211 332 G C 0.019 174.828 174.900 -0.152 0.000 1.152 332 G CA 0.496 45.478 45.100 -0.196 0.000 0.769 332 G HN 1.918 nan 8.290 nan 0.000 0.541 333 T N -2.971 111.544 114.554 -0.064 0.000 3.242 333 T HA 0.156 4.506 4.350 0.000 0.000 0.371 333 T C -0.691 173.997 174.700 -0.020 0.000 0.770 333 T CA -0.364 61.709 62.100 -0.045 0.000 1.470 333 T CB -1.706 67.120 68.868 -0.071 0.000 1.478 333 T HN 1.489 nan 8.240 nan 0.000 0.461 334 V N 0.118 120.034 119.914 0.003 0.000 3.167 334 V HA 1.095 5.215 4.120 0.000 0.000 0.310 334 V C 0.663 176.762 176.094 0.008 0.000 1.207 334 V CA -0.714 61.591 62.300 0.008 0.000 1.059 334 V CB 1.318 33.155 31.823 0.024 0.000 1.079 334 V HN 2.024 nan 8.190 nan 0.000 0.446 335 A N 1.115 123.939 122.820 0.007 0.000 2.275 335 A HA 0.992 5.312 4.320 0.000 0.000 0.282 335 A C 0.458 178.049 177.584 0.012 0.000 1.275 335 A CA 0.281 52.322 52.037 0.006 0.000 0.842 335 A CB 0.418 19.419 19.000 0.003 0.000 1.280 335 A HN 2.571 nan 8.150 nan 0.000 0.508 336 S N -2.170 113.535 115.700 0.010 0.000 2.627 336 S HA 0.502 4.972 4.470 0.000 0.000 0.268 336 S C -0.423 174.182 174.600 0.009 0.000 1.130 336 S CA 0.068 58.276 58.200 0.012 0.000 0.819 336 S CB 0.481 63.690 63.200 0.016 0.000 1.100 336 S HN 1.531 nan 8.310 nan 0.000 0.465 337 S N 0.090 115.796 115.700 0.009 0.000 2.585 337 S HA 0.444 4.914 4.470 0.000 0.000 0.273 337 S C 0.911 175.516 174.600 0.007 0.000 1.339 337 S CA -0.178 58.026 58.200 0.007 0.000 1.028 337 S CB 0.521 63.724 63.200 0.006 0.000 0.906 337 S HN 0.707 nan 8.310 nan 0.000 0.528 338 S N 1.941 117.645 115.700 0.006 0.000 2.528 338 S HA 0.178 4.648 4.470 0.000 0.000 0.219 338 S C -0.154 174.450 174.600 0.007 0.000 0.985 338 S CA 0.093 58.297 58.200 0.006 0.000 0.914 338 S CB 0.301 63.504 63.200 0.005 0.000 0.776 338 S HN 0.777 nan 8.310 nan 0.000 0.526 339 T N 1.938 116.495 114.554 0.006 0.000 3.509 339 T HA 0.429 4.779 4.350 0.000 0.000 0.330 339 T C -0.944 173.759 174.700 0.005 0.000 0.851 339 T CA -0.552 61.551 62.100 0.006 0.000 1.057 339 T CB 1.215 70.086 68.868 0.006 0.000 1.023 339 T HN 0.120 nan 8.240 nan 0.000 0.470 340 A N 3.175 125.998 122.820 0.005 0.000 2.260 340 A HA 0.627 4.947 4.320 0.000 0.000 0.312 340 A C 1.378 178.963 177.584 0.003 0.000 1.321 340 A CA -0.512 51.527 52.037 0.003 0.000 0.928 340 A CB 0.151 19.153 19.000 0.002 0.000 1.158 340 A HN 0.692 nan 8.150 nan 0.000 0.542 341 V N 3.601 123.516 119.914 0.002 0.000 2.261 341 V HA -0.130 3.990 4.120 0.000 0.000 0.246 341 V C 1.180 177.275 176.094 0.001 0.000 1.047 341 V CA 1.272 63.573 62.300 0.002 0.000 1.015 341 V CB -0.916 30.908 31.823 0.001 0.000 0.642 341 V HN 0.714 nan 8.190 nan 0.000 0.446 342 I N -0.434 120.135 120.570 -0.002 0.000 2.918 342 I HA 0.471 4.642 4.170 0.000 0.000 0.316 342 I C -0.278 175.835 176.117 -0.008 0.000 1.001 342 I CA -0.593 60.704 61.300 -0.004 0.000 1.142 342 I CB 1.403 39.400 38.000 -0.006 0.000 1.356 342 I HN -0.088 nan 8.210 nan 0.000 0.524 343 V N 2.298 122.205 119.914 -0.012 0.000 3.029 343 V HA 0.168 4.288 4.120 0.000 0.000 0.253 343 V C -0.290 175.791 176.094 -0.022 0.000 0.859 343 V CA -0.294 61.994 62.300 -0.020 0.000 0.970 343 V CB 1.039 32.846 31.823 -0.025 0.000 1.003 343 V HN 0.842 nan 8.190 nan 0.000 0.507 344 S N 1.928 117.615 115.700 -0.021 0.000 2.718 344 S HA 1.009 5.479 4.470 0.000 0.000 0.300 344 S C -0.008 174.576 174.600 -0.028 0.000 1.117 344 S CA -0.044 58.143 58.200 -0.022 0.000 1.002 344 S CB 2.297 65.487 63.200 -0.018 0.000 1.092 344 S HN 1.393 nan 8.310 nan 0.000 0.542 345 A N 1.095 123.899 122.820 -0.027 0.000 2.581 345 A HA 0.601 4.921 4.320 0.000 0.000 0.294 345 A C -1.466 176.101 177.584 -0.028 0.000 1.035 345 A CA -1.045 50.972 52.037 -0.032 0.000 0.684 345 A CB 0.610 19.588 19.000 -0.037 0.000 1.282 345 A HN 0.635 nan 8.150 nan 0.000 0.417 346 R N 0.843 121.324 120.500 -0.031 0.000 2.570 346 R HA 0.407 4.747 4.340 0.000 0.000 0.277 346 R C 0.338 176.624 176.300 -0.023 0.000 1.039 346 R CA 0.453 56.537 56.100 -0.027 0.000 1.065 346 R CB 0.042 30.323 30.300 -0.031 0.000 0.964 346 R HN 0.725 nan 8.270 nan 0.000 0.428 347 M N 2.038 121.626 119.600 -0.019 0.000 2.245 347 M HA 0.231 4.711 4.480 0.000 0.000 0.344 347 M C 0.248 176.537 176.300 -0.017 0.000 1.170 347 M CA 0.307 55.597 55.300 -0.017 0.000 1.135 347 M CB 1.077 33.669 32.600 -0.014 0.000 1.574 347 M HN 0.681 nan 8.290 nan 0.000 0.452 348 A N 3.848 126.658 122.820 -0.017 0.000 2.354 348 A HA 0.774 5.094 4.320 0.000 0.000 0.321 348 A C -1.738 175.834 177.584 -0.021 0.000 1.125 348 A CA -1.351 50.676 52.037 -0.017 0.000 0.799 348 A CB 0.493 19.485 19.000 -0.012 0.000 1.293 348 A HN 0.712 nan 8.150 nan 0.000 0.452 349 P HA -0.057 nan 4.420 nan 0.000 0.210 349 P C -0.111 177.167 177.300 -0.036 0.000 1.189 349 P CA 1.279 64.365 63.100 -0.024 0.000 0.920 349 P CB 0.079 31.768 31.700 -0.019 0.000 0.782 350 E N 0.074 120.242 120.200 -0.053 0.000 2.264 350 E HA 0.347 4.697 4.350 0.000 0.000 0.260 350 E C 0.072 176.614 176.600 -0.098 0.000 0.961 350 E CA -0.534 55.819 56.400 -0.079 0.000 0.834 350 E CB 1.638 31.275 29.700 -0.105 0.000 1.230 350 E HN 0.444 nan 8.360 nan 0.000 0.412 351 E N 0.111 120.241 120.200 -0.117 0.000 2.340 351 E HA 0.627 4.977 4.350 0.000 0.000 0.273 351 E C -0.761 175.733 176.600 -0.177 0.000 0.891 351 E CA -0.708 55.614 56.400 -0.129 0.000 0.757 351 E CB 1.559 31.209 29.700 -0.084 0.000 1.231 351 E HN 0.258 nan 8.360 nan 0.000 0.439 352 I N 2.839 123.281 120.570 -0.213 0.000 2.382 352 I HA 0.287 4.457 4.170 0.000 0.000 0.286 352 I C -0.763 175.245 176.117 -0.181 0.000 1.002 352 I CA -1.122 60.035 61.300 -0.238 0.000 1.135 352 I CB 1.265 39.078 38.000 -0.310 0.000 1.288 352 I HN 0.480 nan 8.210 nan 0.000 0.448 353 I N 7.311 127.795 120.570 -0.145 0.000 2.330 353 I HA 0.256 4.426 4.170 0.000 0.000 0.286 353 I C 0.184 176.255 176.117 -0.076 0.000 1.025 353 I CA -0.575 60.672 61.300 -0.088 0.000 1.197 353 I CB 1.311 39.274 38.000 -0.062 0.000 1.358 353 I HN 0.384 nan 8.210 nan 0.000 0.467 354 I N 6.694 127.229 120.570 -0.057 0.000 2.213 354 I HA 0.055 4.225 4.170 0.000 0.000 0.295 354 I C 0.751 176.965 176.117 0.163 0.000 1.172 354 I CA 0.092 61.383 61.300 -0.015 0.000 1.443 354 I CB -0.787 37.108 38.000 -0.176 0.000 1.491 354 I HN 0.509 nan 8.210 nan 0.000 0.652 355 D N 3.264 123.734 120.400 0.116 0.000 2.395 355 D HA 0.083 4.723 4.640 0.000 0.000 0.213 355 D C 0.685 176.811 176.300 -0.291 0.000 1.110 355 D CA -0.381 53.713 54.000 0.158 0.000 0.835 355 D CB 0.399 41.249 40.800 0.083 0.000 0.965 355 D HN 0.490 nan 8.370 nan 0.000 0.505 356 R N -1.109 119.289 120.500 -0.169 0.000 2.919 356 R HA 0.691 5.031 4.340 0.000 0.000 0.260 356 R C -3.001 173.351 176.300 0.087 0.000 1.067 356 R CA -2.241 53.634 56.100 -0.374 0.000 1.003 356 R CB 0.050 30.236 30.300 -0.189 0.000 1.192 356 R HN -0.279 nan 8.270 nan 0.000 0.488 357 P HA -0.002 nan 4.420 nan 0.000 0.265 357 P C -1.219 176.252 177.300 0.285 0.000 1.193 357 P CA 0.199 63.482 63.100 0.305 0.000 0.765 357 P CB 0.190 31.979 31.700 0.147 0.000 0.823 358 F N 2.111 122.194 119.950 0.223 0.000 2.740 358 F HA 0.834 5.361 4.527 0.000 0.000 0.357 358 F C -1.468 174.459 175.800 0.212 0.000 1.141 358 F CA -1.567 56.554 58.000 0.201 0.000 1.044 358 F CB 0.632 39.746 39.000 0.190 0.000 1.430 358 F HN 0.039 nan 8.300 nan 0.000 0.518 359 L N 1.930 123.457 121.223 0.507 0.000 2.386 359 L HA 0.701 5.041 4.340 0.000 0.000 0.271 359 L C -1.241 175.946 176.870 0.529 0.000 0.993 359 L CA -1.009 54.045 54.840 0.356 0.000 0.819 359 L CB 1.746 43.979 42.059 0.290 0.000 1.294 359 L HN 0.711 nan 8.230 nan 0.000 0.414 360 F N 3.484 123.646 119.950 0.353 0.000 2.593 360 F HA 0.932 5.459 4.527 -0.000 0.000 0.320 360 F C -1.414 174.583 175.800 0.328 0.000 1.060 360 F CA -1.203 57.047 58.000 0.416 0.000 0.940 360 F CB 1.724 41.050 39.000 0.543 0.000 1.268 360 F HN 0.152 nan 8.300 nan 0.000 0.475 361 V N 2.903 123.159 119.914 0.569 0.000 2.655 361 V HA 0.400 4.520 4.120 0.000 0.000 0.301 361 V C -1.192 175.238 176.094 0.560 0.000 1.082 361 V CA -0.746 61.786 62.300 0.388 0.000 0.899 361 V CB 1.902 33.870 31.823 0.242 0.000 1.014 361 V HN 0.827 nan 8.190 nan 0.000 0.429 362 V N 6.639 126.841 119.914 0.480 0.000 2.350 362 V HA 0.598 4.718 4.120 0.000 0.000 0.276 362 V C 0.215 176.449 176.094 0.234 0.000 1.028 362 V CA -0.522 62.034 62.300 0.426 0.000 0.860 362 V CB 1.498 33.514 31.823 0.322 0.000 0.990 362 V HN 0.948 nan 8.190 nan 0.000 0.453 363 R N 2.613 123.265 120.500 0.254 0.000 2.740 363 R HA 0.562 4.903 4.340 0.000 0.000 0.282 363 R C -0.719 175.647 176.300 0.110 0.000 0.969 363 R CA -0.941 55.230 56.100 0.118 0.000 0.918 363 R CB 1.506 31.843 30.300 0.062 0.000 1.175 363 R HN 0.681 nan 8.270 nan 0.000 0.464 364 H N 2.039 121.068 119.070 -0.067 0.000 3.008 364 H HA 0.188 4.744 4.556 0.000 0.000 0.268 364 H C 0.201 175.480 175.328 -0.080 0.000 1.323 364 H CA 0.132 56.109 56.048 -0.117 0.000 1.401 364 H CB -0.006 29.655 29.762 -0.167 0.000 1.556 364 H HN 0.812 nan 8.280 nan 0.000 0.502 365 N N 4.163 122.708 118.700 -0.257 0.000 2.133 365 N HA -0.199 4.541 4.740 0.000 0.000 0.193 365 N C -0.891 174.467 175.510 -0.254 0.000 1.012 365 N CA 1.430 54.370 53.050 -0.184 0.000 0.871 365 N CB -0.301 38.122 38.487 -0.108 0.000 1.011 365 N HN 0.557 nan 8.380 nan 0.000 0.435 366 P HA -0.148 nan 4.420 nan 0.000 0.213 366 P C 1.648 178.888 177.300 -0.101 0.000 1.170 366 P CA 1.717 64.639 63.100 -0.296 0.000 0.898 366 P CB -0.151 31.307 31.700 -0.404 0.000 0.787 367 T N -5.628 108.930 114.554 0.008 0.000 3.009 367 T HA 0.259 4.609 4.350 0.000 0.000 0.258 367 T C 1.661 176.380 174.700 0.032 0.000 1.063 367 T CA 1.027 63.178 62.100 0.086 0.000 1.139 367 T CB -0.644 68.338 68.868 0.190 0.000 0.890 367 T HN 0.265 nan 8.240 nan 0.000 0.471 368 G N 0.747 109.549 108.800 0.003 0.000 2.195 368 G HA2 -0.214 3.746 3.960 0.000 0.000 0.224 368 G HA3 -0.214 3.746 3.960 0.000 0.000 0.224 368 G C 0.272 175.138 174.900 -0.056 0.000 0.990 368 G CA -0.012 45.068 45.100 -0.034 0.000 0.639 368 G HN 0.742 nan 8.290 nan 0.000 0.514 369 T N 1.099 115.644 114.554 -0.015 0.000 2.903 369 T HA 0.286 4.636 4.350 0.000 0.000 0.299 369 T C 0.895 175.554 174.700 -0.069 0.000 1.041 369 T CA 0.706 62.776 62.100 -0.050 0.000 1.138 369 T CB 1.656 70.464 68.868 -0.101 0.000 1.040 369 T HN 0.614 nan 8.240 nan 0.000 0.524 370 V N 6.535 126.403 119.914 -0.077 0.000 2.222 370 V HA 0.101 4.221 4.120 0.000 0.000 0.253 370 V C 1.636 177.672 176.094 -0.096 0.000 1.210 370 V CA -0.009 62.244 62.300 -0.078 0.000 1.079 370 V CB -0.568 31.201 31.823 -0.089 0.000 1.265 370 V HN 0.828 nan 8.190 nan 0.000 0.494 371 L N 2.638 123.755 121.223 -0.176 0.000 1.971 371 L HA -0.076 4.264 4.340 0.000 0.000 0.215 371 L C 0.469 176.910 176.870 -0.715 0.000 1.072 371 L CA 2.132 56.697 54.840 -0.458 0.000 0.758 371 L CB -0.155 41.613 42.059 -0.484 0.000 0.889 371 L HN 0.395 nan 8.230 nan 0.000 0.433 372 F N -2.091 117.856 119.950 -0.005 0.000 2.603 372 F HA 0.603 5.131 4.527 0.000 0.000 0.317 372 F C -0.009 175.776 175.800 -0.026 0.000 1.066 372 F CA -0.632 57.395 58.000 0.046 0.000 0.941 372 F CB 1.843 40.925 39.000 0.137 0.000 1.291 372 F HN -0.226 nan 8.300 nan 0.000 0.472 373 M N 1.093 120.694 119.600 0.001 0.000 2.520 373 M HA 0.803 5.284 4.480 0.000 0.000 0.280 373 M C -1.273 174.509 176.300 -0.864 0.000 1.232 373 M CA -0.119 54.858 55.300 -0.539 0.000 0.892 373 M CB 2.748 34.949 32.600 -0.664 0.000 1.728 373 M HN 0.827 nan 8.290 nan 0.000 0.475 374 G N 1.975 110.039 108.800 -1.226 0.000 2.328 374 G HA2 0.414 4.374 3.960 0.000 0.000 0.295 374 G HA3 0.414 4.374 3.960 0.000 0.000 0.295 374 G C -2.597 172.065 174.900 -0.397 0.000 1.413 374 G CA -0.768 43.919 45.100 -0.687 0.000 0.817 374 G HN 0.871 nan 8.290 nan 0.000 0.546 375 Q N -0.540 119.271 119.800 0.018 0.000 2.321 375 Q HA 0.671 5.011 4.340 0.000 0.000 0.270 375 Q C -1.335 174.605 176.000 -0.099 0.000 1.032 375 Q CA -1.028 54.778 55.803 0.004 0.000 0.784 375 Q CB 2.753 31.548 28.738 0.095 0.000 1.264 375 Q HN 0.388 nan 8.270 nan 0.000 0.448 376 V N 4.765 124.420 119.914 -0.432 0.000 2.320 376 V HA 0.114 4.234 4.120 0.000 0.000 0.265 376 V C 0.586 176.430 176.094 -0.417 0.000 1.048 376 V CA -0.413 61.498 62.300 -0.649 0.000 0.865 376 V CB 0.698 31.620 31.823 -1.501 0.000 1.043 376 V HN 0.949 nan 8.190 nan 0.000 0.474 377 M N 2.189 121.700 119.600 -0.148 0.000 2.514 377 M HA 0.262 4.742 4.480 0.000 0.000 0.258 377 M C 0.705 177.098 176.300 0.155 0.000 1.119 377 M CA 0.710 56.033 55.300 0.038 0.000 1.111 377 M CB -0.194 32.432 32.600 0.043 0.000 1.390 377 M HN 0.729 nan 8.290 nan 0.000 0.475 378 E N 1.577 121.740 120.200 -0.061 0.000 2.639 378 E HA 0.204 4.554 4.350 0.000 0.000 0.378 378 E C -2.552 173.887 176.600 -0.269 0.000 1.002 378 E CA -0.886 55.434 56.400 -0.133 0.000 0.747 378 E CB 1.825 31.552 29.700 0.044 0.000 1.571 378 E HN -0.013 nan 8.360 nan 0.000 0.382 379 P HA 0.000 nan 4.420 nan 0.000 0.216 379 P CA 0.000 62.953 63.100 -0.244 0.000 0.800 379 P CB 0.000 31.538 31.700 -0.270 0.000 0.726