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 2ima_1_B DATA FIRST_RESID -9 DATA SEQUENCE SSGLVPRGSH MQFVNKQFNY KDPVNGVDIA YIKIPNXXQM QPVKAFKIHN DATA SEQUENCE KIWVIPERDT FTNPEEGDLN PPXXXXXXXV SYYDSTYLST DNEKDNYLKG DATA SEQUENCE VTKLFERIYS TDLGRMLLTS IVRGIPFWGG STIDTELKVI DTNCINVIQP DATA SEQUENCE DGSYRSEELN LVIIGPSADI IQFECKSFGH EVLNLTRNGY GSTQYIRFSP DATA SEQUENCE DFTFGFEESL EVDTNPLLGA GKFATDPAVT LAHELIHAGH RLYGIAINPN DATA SEQUENCE RVFXXXXXXX XXXXXXEVSF EELRTFGGHD AKFIDSLQEN EFRLYYYNKF DATA SEQUENCE KDIASTLNKA KSIVGXTASL QYMKNVFKEK YLLSEDTSGK FSVDKLKFDK DATA SEQUENCE LYKMLTEIYT EDNFVKFFKV LNRKTYLNFD KAVFKINIVP KVNYTIYDGF DATA SEQUENCE NLRNTNLAAN FNGQNTEINN MNFTKL 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 -9 S HA 0.000 nan 4.470 nan 0.000 0.327 -9 S C 0.000 174.607 174.600 0.012 0.000 1.055 -9 S CA 0.000 58.205 58.200 0.008 0.000 1.107 -9 S CB 0.000 63.204 63.200 0.006 0.000 0.593 -8 S N 2.225 117.933 115.700 0.013 0.000 2.486 -8 S HA 0.309 4.775 4.470 -0.007 0.000 0.220 -8 S C 1.462 176.079 174.600 0.029 0.000 1.011 -8 S CA 0.495 58.707 58.200 0.019 0.000 0.921 -8 S CB 0.175 63.385 63.200 0.017 0.000 0.785 -8 S HN 1.884 nan 8.310 nan 0.000 0.517 -7 G N 1.682 110.497 108.800 0.026 0.000 2.246 -7 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.273 -7 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.273 -7 G C 0.517 175.447 174.900 0.051 0.000 1.055 -7 G CA 0.357 45.479 45.100 0.037 0.000 0.851 -7 G HN 0.487 nan 8.290 nan 0.000 0.500 -6 L N -1.286 119.960 121.223 0.039 0.000 2.291 -6 L HA 0.085 4.420 4.340 -0.007 0.000 0.214 -6 L C 1.005 177.911 176.870 0.060 0.000 1.120 -6 L CA 0.914 55.782 54.840 0.047 0.000 0.799 -6 L CB 0.155 42.230 42.059 0.027 0.000 0.925 -6 L HN 0.247 nan 8.230 nan 0.000 0.446 -5 V N 0.130 120.073 119.914 0.048 0.000 2.384 -5 V HA 0.171 4.286 4.120 -0.007 0.000 0.257 -5 V C -1.319 174.812 176.094 0.061 0.000 0.969 -5 V CA -0.688 61.646 62.300 0.056 0.000 0.910 -5 V CB 0.705 32.530 31.823 0.004 0.000 1.150 -5 V HN 0.066 nan 8.190 nan 0.000 0.481 -4 P HA -0.005 nan 4.420 nan 0.000 0.221 -4 P C 0.352 177.669 177.300 0.029 0.000 1.150 -4 P CA 0.688 63.837 63.100 0.082 0.000 0.800 -4 P CB 0.647 32.450 31.700 0.172 0.000 0.787 -3 R N -0.326 120.214 120.500 0.066 0.000 2.532 -3 R HA 0.549 4.884 4.340 -0.007 0.000 0.297 -3 R C 0.232 176.564 176.300 0.055 0.000 0.984 -3 R CA -0.075 56.039 56.100 0.024 0.000 0.884 -3 R CB 2.130 32.427 30.300 -0.005 0.000 1.182 -3 R HN 0.135 nan 8.270 nan 0.000 0.442 -2 G N 0.887 109.704 108.800 0.028 0.000 2.660 -2 G HA2 -0.314 3.642 3.960 -0.007 0.000 0.215 -2 G HA3 -0.314 3.642 3.960 -0.007 0.000 0.215 -2 G C 0.447 175.351 174.900 0.006 0.000 1.345 -2 G CA -0.019 45.103 45.100 0.038 0.000 0.877 -2 G HN 0.632 nan 8.290 nan 0.000 0.549 -1 S N -1.378 114.330 115.700 0.012 0.000 2.475 -1 S HA 0.415 4.880 4.470 -0.007 0.000 0.224 -1 S C 0.801 175.184 174.600 -0.362 0.000 1.042 -1 S CA 1.502 59.626 58.200 -0.127 0.000 0.935 -1 S CB 0.216 63.401 63.200 -0.025 0.000 0.801 -1 S HN 1.071 nan 8.310 nan 0.000 0.509 0 H N -0.298 118.776 119.070 0.007 0.000 2.928 0 H HA 0.537 5.089 4.556 -0.008 0.000 0.371 0 H C -0.659 174.677 175.328 0.015 0.000 1.186 0 H CA -0.939 55.106 56.048 -0.006 0.000 1.134 0 H CB 1.012 30.757 29.762 -0.028 0.000 1.824 0 H HN 0.076 nan 8.280 nan 0.000 0.554 1 M N 1.479 121.153 119.600 0.124 0.000 2.252 1 M HA -0.057 4.418 4.480 -0.007 0.000 0.329 1 M C 0.749 177.096 176.300 0.080 0.000 1.101 1 M CA 0.935 56.289 55.300 0.090 0.000 1.117 1 M CB 0.540 33.165 32.600 0.042 0.000 1.563 1 M HN 0.705 nan 8.290 nan 0.000 0.445 2 Q N 0.909 120.769 119.800 0.099 0.000 2.391 2 Q HA 0.036 4.371 4.340 -0.007 0.000 0.211 2 Q C 0.907 176.848 176.000 -0.099 0.000 0.908 2 Q CA 0.733 56.587 55.803 0.085 0.000 0.920 2 Q CB 0.503 29.396 28.738 0.259 0.000 1.056 2 Q HN 0.750 nan 8.270 nan 0.000 0.523 3 F N -0.018 119.730 119.950 -0.336 0.000 2.537 3 F HA 0.195 4.717 4.527 -0.008 0.000 0.277 3 F C 0.484 176.201 175.800 -0.140 0.000 1.013 3 F CA -0.096 57.613 58.000 -0.485 0.000 1.332 3 F CB 0.690 39.240 39.000 -0.750 0.000 1.108 3 F HN -0.356 nan 8.300 nan 0.000 0.679 4 V N 3.111 122.973 119.914 -0.087 0.000 2.555 4 V HA 0.050 4.166 4.120 -0.007 0.000 0.286 4 V C 0.706 176.687 176.094 -0.189 0.000 1.044 4 V CA -0.129 62.084 62.300 -0.145 0.000 1.026 4 V CB 0.880 32.683 31.823 -0.034 0.000 0.981 4 V HN 0.295 nan 8.190 nan 0.000 0.480 5 N N 3.181 121.731 118.700 -0.250 0.000 2.270 5 N HA 0.007 4.743 4.740 -0.007 0.000 0.181 5 N C 0.355 175.667 175.510 -0.329 0.000 1.016 5 N CA 1.030 53.915 53.050 -0.276 0.000 0.870 5 N CB 0.143 38.461 38.487 -0.282 0.000 0.979 5 N HN 0.630 nan 8.380 nan 0.000 0.431 6 K N 0.139 120.222 120.400 -0.528 0.000 2.508 6 K HA 0.278 4.593 4.320 -0.007 0.000 0.260 6 K C -0.832 175.368 176.600 -0.667 0.000 0.949 6 K CA -0.523 55.358 56.287 -0.677 0.000 0.834 6 K CB 1.986 33.846 32.500 -1.065 0.000 1.365 6 K HN -0.086 nan 8.250 nan 0.000 0.437 7 Q N 1.963 121.528 119.800 -0.392 0.000 2.553 7 Q HA 0.186 4.522 4.340 -0.007 0.000 0.221 7 Q C -0.828 175.059 176.000 -0.189 0.000 1.219 7 Q CA -0.211 55.456 55.803 -0.227 0.000 0.955 7 Q CB -0.235 28.443 28.738 -0.100 0.000 1.399 7 Q HN 0.247 nan 8.270 nan 0.000 0.551 8 F N 1.515 121.450 119.950 -0.024 0.000 2.518 8 F HA 0.079 4.603 4.527 -0.006 0.000 0.359 8 F C 0.993 176.768 175.800 -0.041 0.000 1.118 8 F CA -0.154 57.834 58.000 -0.020 0.000 1.287 8 F CB 0.403 39.361 39.000 -0.071 0.000 1.132 8 F HN 0.312 nan 8.300 nan 0.000 0.587 9 N N 1.815 120.646 118.700 0.218 0.000 2.405 9 N HA 0.056 4.792 4.740 -0.007 0.000 0.299 9 N C 0.542 176.149 175.510 0.162 0.000 1.075 9 N CA -0.604 52.532 53.050 0.145 0.000 0.884 9 N CB 1.087 39.648 38.487 0.124 0.000 1.194 9 N HN 0.653 nan 8.380 nan 0.000 0.491 10 Y N 2.062 122.374 120.300 0.020 0.000 2.207 10 Y HA -0.126 4.420 4.550 -0.007 0.000 0.287 10 Y C 1.687 177.718 175.900 0.218 0.000 1.156 10 Y CA 1.700 59.855 58.100 0.093 0.000 1.182 10 Y CB 0.259 38.752 38.460 0.055 0.000 0.979 10 Y HN 0.352 nan 8.280 nan 0.000 0.521 11 K N 0.719 121.231 120.400 0.188 0.000 2.515 11 K HA -0.069 4.247 4.320 -0.007 0.000 0.196 11 K C -0.292 176.340 176.600 0.054 0.000 1.038 11 K CA 0.469 56.823 56.287 0.110 0.000 0.967 11 K CB -0.552 32.024 32.500 0.126 0.000 0.780 11 K HN 0.354 nan 8.250 nan 0.000 0.483 12 D N 2.393 122.844 120.400 0.085 0.000 2.455 12 D HA 0.056 4.692 4.640 -0.007 0.000 0.241 12 D C -2.342 173.949 176.300 -0.016 0.000 1.138 12 D CA -1.477 52.570 54.000 0.079 0.000 0.877 12 D CB 0.440 41.352 40.800 0.187 0.000 1.187 12 D HN -0.050 nan 8.370 nan 0.000 0.451 13 P HA -0.020 nan 4.420 nan 0.000 0.265 13 P C -0.175 177.040 177.300 -0.142 0.000 1.193 13 P CA -0.247 62.811 63.100 -0.070 0.000 0.765 13 P CB 0.535 32.217 31.700 -0.030 0.000 0.823 14 V N 3.364 123.137 119.914 -0.235 0.000 2.843 14 V HA -0.012 4.103 4.120 -0.007 0.000 0.305 14 V C 1.356 177.344 176.094 -0.176 0.000 1.065 14 V CA 0.927 63.034 62.300 -0.323 0.000 1.116 14 V CB 0.387 31.888 31.823 -0.537 0.000 0.968 14 V HN 0.793 nan 8.190 nan 0.000 0.487 15 N N 1.187 119.793 118.700 -0.156 0.000 2.067 15 N HA 0.232 4.968 4.740 -0.007 0.000 0.227 15 N C 1.011 176.485 175.510 -0.061 0.000 1.348 15 N CA 0.508 53.509 53.050 -0.082 0.000 0.879 15 N CB 0.824 39.277 38.487 -0.056 0.000 1.109 15 N HN 0.929 nan 8.380 nan 0.000 0.501 16 G N -0.394 108.361 108.800 -0.075 0.000 2.189 16 G HA2 -0.304 3.652 3.960 -0.007 0.000 0.267 16 G HA3 -0.304 3.652 3.960 -0.007 0.000 0.267 16 G C 0.526 175.440 174.900 0.022 0.000 0.975 16 G CA 0.860 45.943 45.100 -0.029 0.000 0.644 16 G HN 0.278 nan 8.290 nan 0.000 0.537 17 V N 0.514 120.432 119.914 0.006 0.000 3.050 17 V HA 0.227 4.342 4.120 -0.007 0.000 0.223 17 V C 1.894 177.966 176.094 -0.037 0.000 1.162 17 V CA 2.069 64.374 62.300 0.007 0.000 1.247 17 V CB 0.233 32.044 31.823 -0.021 0.000 1.125 17 V HN 0.450 nan 8.190 nan 0.000 0.508 18 D N -0.844 119.493 120.400 -0.104 0.000 2.469 18 D HA 0.231 4.867 4.640 -0.007 0.000 0.213 18 D C 0.127 176.209 176.300 -0.363 0.000 1.135 18 D CA 0.214 54.062 54.000 -0.253 0.000 0.834 18 D CB 0.278 41.054 40.800 -0.041 0.000 1.009 18 D HN 0.422 nan 8.370 nan 0.000 0.507 19 I N 0.689 121.097 120.570 -0.271 0.000 2.478 19 I HA 0.716 4.882 4.170 -0.007 0.000 0.287 19 I C -0.965 174.947 176.117 -0.342 0.000 1.042 19 I CA -1.047 59.964 61.300 -0.482 0.000 1.067 19 I CB 2.044 39.749 38.000 -0.491 0.000 1.233 19 I HN 0.062 nan 8.210 nan 0.000 0.431 20 A N 4.908 127.517 122.820 -0.351 0.000 2.612 20 A HA 0.714 5.030 4.320 -0.007 0.000 0.293 20 A C -1.718 175.599 177.584 -0.445 0.000 1.075 20 A CA -0.526 51.307 52.037 -0.340 0.000 0.680 20 A CB 1.051 19.982 19.000 -0.115 0.000 1.279 20 A HN 0.569 nan 8.150 nan 0.000 0.411 21 Y N 1.042 121.216 120.300 -0.209 0.000 2.359 21 Y HA 0.495 5.041 4.550 -0.007 0.000 0.330 21 Y C 0.844 176.573 175.900 -0.285 0.000 1.143 21 Y CA 0.335 58.304 58.100 -0.218 0.000 1.318 21 Y CB 0.686 39.041 38.460 -0.175 0.000 1.234 21 Y HN 0.660 nan 8.280 nan 0.000 0.522 22 I N -0.487 119.989 120.570 -0.157 0.000 2.934 22 I HA 0.734 4.899 4.170 -0.007 0.000 0.306 22 I C -1.546 174.405 176.117 -0.276 0.000 1.110 22 I CA -1.374 59.742 61.300 -0.307 0.000 1.019 22 I CB 2.767 40.505 38.000 -0.437 0.000 1.227 22 I HN 0.456 nan 8.210 nan 0.000 0.434 23 K N 4.155 124.377 120.400 -0.297 0.000 2.422 23 K HA 0.619 4.935 4.320 -0.007 0.000 0.251 23 K C -1.236 175.247 176.600 -0.194 0.000 0.933 23 K CA -0.658 55.493 56.287 -0.228 0.000 0.798 23 K CB 3.014 35.413 32.500 -0.169 0.000 1.238 23 K HN 0.538 nan 8.250 nan 0.000 0.428 24 I N 3.528 123.998 120.570 -0.167 0.000 2.352 24 I HA 0.150 4.316 4.170 -0.007 0.000 0.290 24 I C -1.800 174.198 176.117 -0.199 0.000 1.036 24 I CA -2.035 59.170 61.300 -0.157 0.000 1.336 24 I CB 0.798 38.712 38.000 -0.144 0.000 1.407 24 I HN 0.287 nan 8.210 nan 0.000 0.497 25 P HA 0.088 nan 4.420 nan 0.000 0.246 25 P C -0.167 176.943 177.300 -0.316 0.000 1.675 25 P CA 0.385 63.373 63.100 -0.187 0.000 0.908 25 P CB -0.530 31.092 31.700 -0.131 0.000 1.890 30 M N 0.223 119.869 119.600 0.077 0.000 2.241 30 M HA 0.451 4.927 4.480 -0.007 0.000 0.335 30 M C -0.004 176.328 176.300 0.054 0.000 1.122 30 M CA -0.260 55.113 55.300 0.122 0.000 1.164 30 M CB 0.823 33.514 32.600 0.153 0.000 1.459 30 M HN 0.200 nan 8.290 nan 0.000 0.461 31 Q N 1.490 121.331 119.800 0.069 0.000 2.312 31 Q HA 0.480 4.816 4.340 -0.007 0.000 0.236 31 Q C -2.364 173.610 176.000 -0.044 0.000 0.965 31 Q CA -1.489 54.322 55.803 0.013 0.000 0.894 31 Q CB 0.296 29.047 28.738 0.022 0.000 1.225 31 Q HN 0.502 nan 8.270 nan 0.000 0.478 32 P HA 0.066 nan 4.420 nan 0.000 0.271 32 P C -0.741 176.505 177.300 -0.090 0.000 1.218 32 P CA -0.250 62.776 63.100 -0.125 0.000 0.780 32 P CB 0.603 32.224 31.700 -0.131 0.000 0.901 33 V N -0.826 119.035 119.914 -0.089 0.000 2.715 33 V HA 0.531 4.647 4.120 -0.007 0.000 0.310 33 V C -0.064 176.098 176.094 0.113 0.000 1.054 33 V CA -1.363 60.944 62.300 0.012 0.000 0.928 33 V CB 1.726 33.481 31.823 -0.114 0.000 1.007 33 V HN 0.335 nan 8.190 nan 0.000 0.437 34 K N 2.349 122.883 120.400 0.223 0.000 2.412 34 K HA 0.659 4.974 4.320 -0.007 0.000 0.281 34 K C -0.135 176.438 176.600 -0.046 0.000 1.027 34 K CA 0.566 56.860 56.287 0.012 0.000 0.989 34 K CB 0.669 33.151 32.500 -0.031 0.000 0.935 34 K HN 1.257 nan 8.250 nan 0.000 0.475 35 A N 3.741 126.384 122.820 -0.295 0.000 2.566 35 A HA 0.759 5.075 4.320 -0.007 0.000 0.292 35 A C -1.732 175.624 177.584 -0.379 0.000 1.112 35 A CA -0.794 51.209 52.037 -0.055 0.000 0.707 35 A CB 0.840 19.919 19.000 0.131 0.000 1.302 35 A HN 0.557 nan 8.150 nan 0.000 0.409 36 F N 0.347 120.312 119.950 0.025 0.000 2.547 36 F HA 0.495 5.018 4.527 -0.007 0.000 0.316 36 F C 0.245 175.678 175.800 -0.612 0.000 1.121 36 F CA -0.530 57.149 58.000 -0.535 0.000 0.911 36 F CB 2.473 40.961 39.000 -0.853 0.000 1.179 36 F HN 0.527 nan 8.300 nan 0.000 0.443 37 K N 4.603 124.444 120.400 -0.930 0.000 2.250 37 K HA 0.356 4.672 4.320 -0.007 0.000 0.280 37 K C 0.905 177.286 176.600 -0.365 0.000 1.098 37 K CA -0.173 55.410 56.287 -1.172 0.000 0.916 37 K CB 0.341 31.859 32.500 -1.637 0.000 1.209 37 K HN 0.852 nan 8.250 nan 0.000 0.461 38 I N -0.044 120.392 120.570 -0.222 0.000 3.059 38 I HA 0.136 4.302 4.170 -0.007 0.000 0.270 38 I C 0.362 176.344 176.117 -0.224 0.000 1.238 38 I CA 0.225 61.488 61.300 -0.063 0.000 1.478 38 I CB -0.106 37.823 38.000 -0.118 0.000 1.097 38 I HN 0.521 nan 8.210 nan 0.000 0.455 39 H N 0.084 118.898 119.070 -0.427 0.000 3.003 39 H HA 0.342 4.894 4.556 -0.007 0.000 0.327 39 H C -0.764 174.357 175.328 -0.344 0.000 1.353 39 H CA -0.901 54.843 56.048 -0.507 0.000 1.142 39 H CB 0.883 30.132 29.762 -0.855 0.000 1.864 39 H HN 0.050 nan 8.280 nan 0.000 0.529 40 N N 2.452 120.852 118.700 -0.500 0.000 2.217 40 N HA -0.038 4.698 4.740 -0.007 0.000 0.268 40 N C -0.328 175.193 175.510 0.018 0.000 1.290 40 N CA 1.126 54.052 53.050 -0.206 0.000 0.831 40 N CB 0.231 38.594 38.487 -0.207 0.000 1.057 40 N HN 0.617 nan 8.380 nan 0.000 0.481 41 K N 0.902 121.336 120.400 0.057 0.000 3.446 41 K HA -0.180 4.136 4.320 -0.007 0.000 0.312 41 K C -0.719 175.990 176.600 0.182 0.000 1.329 41 K CA 0.853 57.228 56.287 0.147 0.000 0.935 41 K CB -2.159 30.421 32.500 0.133 0.000 1.281 41 K HN 0.623 nan 8.250 nan 0.000 0.457 42 I N -0.224 120.416 120.570 0.116 0.000 2.512 42 I HA 0.352 4.518 4.170 -0.007 0.000 0.287 42 I C -0.572 175.552 176.117 0.011 0.000 1.069 42 I CA -0.711 60.650 61.300 0.102 0.000 1.056 42 I CB 1.306 39.323 38.000 0.029 0.000 1.229 42 I HN -0.087 nan 8.210 nan 0.000 0.429 43 W N 5.028 126.317 121.300 -0.018 0.000 2.781 43 W HA 0.710 5.366 4.660 -0.006 0.000 0.345 43 W C -0.823 175.727 176.519 0.050 0.000 1.085 43 W CA -0.688 56.655 57.345 -0.004 0.000 1.198 43 W CB 1.847 31.291 29.460 -0.027 0.000 1.423 43 W HN -0.021 nan 8.180 nan 0.000 0.532 44 V N 3.937 124.057 119.914 0.344 0.000 2.540 44 V HA 0.477 4.592 4.120 -0.007 0.000 0.302 44 V C -0.400 175.944 176.094 0.417 0.000 1.035 44 V CA -0.997 61.514 62.300 0.352 0.000 0.873 44 V CB 1.554 33.561 31.823 0.307 0.000 0.992 44 V HN 0.335 nan 8.190 nan 0.000 0.428 45 I N 6.005 126.793 120.570 0.363 0.000 2.405 45 I HA 0.337 4.502 4.170 -0.007 0.000 0.280 45 I C -2.437 173.801 176.117 0.202 0.000 1.027 45 I CA -1.814 59.666 61.300 0.299 0.000 1.161 45 I CB 2.178 40.309 38.000 0.218 0.000 1.300 45 I HN 0.429 nan 8.210 nan 0.000 0.463 46 P HA 0.151 nan 4.420 nan 0.000 0.226 46 P C -0.681 176.485 177.300 -0.223 0.000 1.783 46 P CA 0.303 63.280 63.100 -0.206 0.000 0.980 46 P CB 0.047 31.746 31.700 -0.003 0.000 1.967 47 E N 1.049 121.165 120.200 -0.139 0.000 2.367 47 E HA 0.343 4.689 4.350 -0.007 0.000 0.273 47 E C -0.005 176.591 176.600 -0.006 0.000 0.903 47 E CA -0.957 55.437 56.400 -0.011 0.000 0.764 47 E CB 1.760 31.598 29.700 0.231 0.000 1.252 47 E HN 0.066 nan 8.360 nan 0.000 0.446 48 R N 1.161 121.650 120.500 -0.018 0.000 2.623 48 R HA 0.051 4.387 4.340 -0.007 0.000 0.271 48 R C -0.012 176.324 176.300 0.059 0.000 1.043 48 R CA -0.161 55.947 56.100 0.014 0.000 1.083 48 R CB 0.037 30.325 30.300 -0.021 0.000 0.974 48 R HN 0.407 nan 8.270 nan 0.000 0.436 49 D N 1.786 122.239 120.400 0.088 0.000 2.470 49 D HA -0.003 4.633 4.640 -0.007 0.000 0.226 49 D C 0.339 176.563 176.300 -0.127 0.000 1.196 49 D CA 0.002 54.059 54.000 0.094 0.000 0.979 49 D CB 0.266 41.176 40.800 0.184 0.000 1.059 49 D HN 0.478 nan 8.370 nan 0.000 0.515 50 T N 0.119 114.358 114.554 -0.526 0.000 3.223 50 T HA 0.160 4.505 4.350 -0.007 0.000 0.259 50 T C 0.920 175.227 174.700 -0.655 0.000 1.015 50 T CA -0.287 61.462 62.100 -0.585 0.000 0.908 50 T CB -0.447 68.045 68.868 -0.626 0.000 1.054 50 T HN 0.165 nan 8.240 nan 0.000 0.567 51 F N 0.325 120.307 119.950 0.052 0.000 2.577 51 F HA 0.291 4.814 4.527 -0.007 0.000 0.276 51 F C 2.509 178.357 175.800 0.079 0.000 1.032 51 F CA -0.186 57.851 58.000 0.063 0.000 1.297 51 F CB -0.480 38.565 39.000 0.076 0.000 1.061 51 F HN 0.064 nan 8.300 nan 0.000 0.680 52 T N -0.310 114.366 114.554 0.203 0.000 2.985 52 T HA -0.049 4.297 4.350 -0.007 0.000 0.266 52 T C 0.573 175.248 174.700 -0.041 0.000 1.076 52 T CA 0.949 63.065 62.100 0.028 0.000 1.135 52 T CB -0.350 68.408 68.868 -0.184 0.000 0.890 52 T HN -0.086 nan 8.240 nan 0.000 0.480 53 N N 0.987 119.686 118.700 -0.001 0.000 2.442 53 N HA 0.249 4.985 4.740 -0.007 0.000 0.274 53 N C -2.048 173.473 175.510 0.019 0.000 1.002 53 N CA -2.409 50.639 53.050 -0.003 0.000 0.910 53 N CB 2.270 40.745 38.487 -0.019 0.000 1.244 53 N HN -0.123 nan 8.380 nan 0.000 0.492 54 P HA -0.119 nan 4.420 nan 0.000 0.216 54 P C 0.271 177.577 177.300 0.008 0.000 1.150 54 P CA 1.290 64.408 63.100 0.030 0.000 0.837 54 P CB 0.494 32.217 31.700 0.038 0.000 0.786 55 E N -0.163 120.041 120.200 0.006 0.000 2.516 55 E HA -0.063 4.283 4.350 -0.007 0.000 0.199 55 E C 0.106 176.701 176.600 -0.008 0.000 1.069 55 E CA 0.415 56.814 56.400 -0.001 0.000 0.876 55 E CB -0.165 29.536 29.700 0.002 0.000 0.843 55 E HN 0.526 nan 8.360 nan 0.000 0.530 56 E N -0.153 120.040 120.200 -0.013 0.000 3.037 56 E HA 0.207 4.553 4.350 -0.007 0.000 0.220 56 E C 0.085 176.654 176.600 -0.053 0.000 1.142 56 E CA -0.314 56.073 56.400 -0.022 0.000 0.888 56 E CB 1.405 31.098 29.700 -0.012 0.000 1.329 56 E HN 0.133 nan 8.360 nan 0.000 0.409 57 G N 2.326 111.091 108.800 -0.059 0.000 3.453 57 G HA2 0.070 4.026 3.960 -0.007 0.000 0.263 57 G HA3 0.070 4.026 3.960 -0.007 0.000 0.263 57 G C -0.130 174.711 174.900 -0.097 0.000 1.060 57 G CA -0.175 44.867 45.100 -0.096 0.000 0.793 57 G HN 0.462 nan 8.290 nan 0.000 0.532 58 D N -1.339 119.020 120.400 -0.068 0.000 2.570 58 D HA 0.402 5.038 4.640 -0.007 0.000 0.244 58 D C 0.282 176.566 176.300 -0.027 0.000 1.178 58 D CA -0.849 53.120 54.000 -0.052 0.000 0.881 58 D CB 1.048 41.823 40.800 -0.040 0.000 1.453 58 D HN -0.098 nan 8.370 nan 0.000 0.447 59 L N -0.115 121.100 121.223 -0.013 0.000 2.910 59 L HA 0.335 4.671 4.340 -0.007 0.000 0.252 59 L C 0.053 176.949 176.870 0.044 0.000 1.195 59 L CA -0.451 54.405 54.840 0.027 0.000 1.003 59 L CB -0.383 41.691 42.059 0.024 0.000 1.328 59 L HN 0.300 nan 8.230 nan 0.000 0.540 60 N N 1.672 120.367 118.700 -0.010 0.000 2.508 60 N HA 0.336 5.072 4.740 -0.007 0.000 0.285 60 N C -2.330 173.073 175.510 -0.178 0.000 1.144 60 N CA -1.279 51.726 53.050 -0.075 0.000 0.978 60 N CB 1.109 39.546 38.487 -0.082 0.000 1.180 60 N HN -0.091 nan 8.380 nan 0.000 0.484 61 P HA 0.270 nan 4.420 nan 0.000 0.275 61 P C -2.189 174.864 177.300 -0.412 0.000 1.227 61 P CA -0.684 61.904 63.100 -0.853 0.000 0.781 61 P CB -0.138 30.873 31.700 -1.148 0.000 0.906 71 S N 4.921 120.593 115.700 -0.046 0.000 2.588 71 S HA 0.900 5.366 4.470 -0.007 0.000 0.275 71 S C -1.438 173.097 174.600 -0.107 0.000 1.130 71 S CA -0.786 57.333 58.200 -0.135 0.000 0.855 71 S CB 2.486 65.628 63.200 -0.096 0.000 1.116 71 S HN 1.287 nan 8.310 nan 0.000 0.472 72 Y N 0.615 120.619 120.300 -0.494 0.000 2.396 72 Y HA 0.628 5.174 4.550 -0.007 0.000 0.332 72 Y C -2.272 173.249 175.900 -0.632 0.000 1.034 72 Y CA -0.992 56.853 58.100 -0.424 0.000 1.057 72 Y CB 1.441 39.675 38.460 -0.377 0.000 1.220 72 Y HN 0.814 nan 8.280 nan 0.000 0.440 73 Y N 4.385 124.153 120.300 -0.887 0.000 2.350 73 Y HA 0.490 5.036 4.550 -0.007 0.000 0.338 73 Y C -0.746 174.719 175.900 -0.725 0.000 0.961 73 Y CA -0.797 56.944 58.100 -0.598 0.000 1.100 73 Y CB 1.813 40.072 38.460 -0.334 0.000 1.179 73 Y HN 0.551 nan 8.280 nan 0.000 0.454 74 D N 0.878 121.122 120.400 -0.259 0.000 2.470 74 D HA 0.089 4.725 4.640 -0.007 0.000 0.233 74 D C 0.363 176.699 176.300 0.060 0.000 1.372 74 D CA -0.263 53.692 54.000 -0.075 0.000 0.994 74 D CB 1.351 42.171 40.800 0.033 0.000 1.377 74 D HN 0.456 nan 8.370 nan 0.000 0.586 75 S N 1.508 117.238 115.700 0.049 0.000 2.474 75 S HA -0.101 4.365 4.470 -0.007 0.000 0.235 75 S C 1.424 176.064 174.600 0.068 0.000 0.997 75 S CA 1.111 59.343 58.200 0.054 0.000 0.949 75 S CB -0.098 63.116 63.200 0.023 0.000 0.766 75 S HN 0.399 nan 8.310 nan 0.000 0.517 76 T N 0.626 115.238 114.554 0.096 0.000 2.985 76 T HA 0.094 4.440 4.350 -0.007 0.000 0.266 76 T C 0.345 175.129 174.700 0.140 0.000 1.076 76 T CA 0.228 62.389 62.100 0.101 0.000 1.135 76 T CB -0.478 68.454 68.868 0.107 0.000 0.890 76 T HN 0.601 nan 8.240 nan 0.000 0.480 77 Y N 2.517 122.876 120.300 0.099 0.000 2.717 77 Y HA 0.212 4.758 4.550 -0.007 0.000 0.330 77 Y C 0.568 176.524 175.900 0.093 0.000 1.217 77 Y CA -1.458 56.731 58.100 0.148 0.000 1.506 77 Y CB -0.012 38.592 38.460 0.239 0.000 1.268 77 Y HN 0.057 nan 8.280 nan 0.000 0.561 78 L N 4.574 125.375 121.223 -0.702 0.000 3.730 78 L HA -0.280 4.056 4.340 -0.007 0.000 0.410 78 L C 0.877 177.559 176.870 -0.313 0.000 1.234 78 L CA 1.564 55.991 54.840 -0.689 0.000 0.911 78 L CB -1.937 39.523 42.059 -0.998 0.000 1.942 78 L HN 0.786 nan 8.230 nan 0.000 0.860 79 S N -3.907 111.689 115.700 -0.173 0.000 2.512 79 S HA 0.330 4.795 4.470 -0.007 0.000 0.216 79 S C 0.768 175.325 174.600 -0.071 0.000 1.006 79 S CA 0.352 58.499 58.200 -0.088 0.000 0.915 79 S CB 0.295 63.475 63.200 -0.033 0.000 0.824 79 S HN 0.791 nan 8.310 nan 0.000 0.497 80 T N -0.845 113.655 114.554 -0.090 0.000 2.918 80 T HA 0.498 4.844 4.350 -0.007 0.000 0.286 80 T C 0.009 174.629 174.700 -0.134 0.000 1.026 80 T CA -0.566 61.495 62.100 -0.066 0.000 1.031 80 T CB 1.521 70.374 68.868 -0.025 0.000 1.046 80 T HN -0.190 nan 8.240 nan 0.000 0.479 81 D N 1.307 121.653 120.400 -0.091 0.000 2.133 81 D HA -0.127 4.509 4.640 -0.007 0.000 0.195 81 D C 1.792 178.022 176.300 -0.118 0.000 0.997 81 D CA 1.287 55.210 54.000 -0.128 0.000 0.840 81 D CB -0.198 40.663 40.800 0.100 0.000 0.947 81 D HN 0.531 nan 8.370 nan 0.000 0.452 82 N N 0.677 119.357 118.700 -0.033 0.000 2.166 82 N HA -0.119 4.617 4.740 -0.007 0.000 0.186 82 N C 1.624 177.118 175.510 -0.028 0.000 1.019 82 N CA 0.651 53.697 53.050 -0.007 0.000 0.856 82 N CB -0.146 38.351 38.487 0.017 0.000 0.993 82 N HN 0.419 nan 8.380 nan 0.000 0.426 83 E N 0.640 120.807 120.200 -0.055 0.000 2.077 83 E HA -0.109 4.236 4.350 -0.007 0.000 0.193 83 E C 1.706 178.262 176.600 -0.074 0.000 0.989 83 E CA 0.980 57.355 56.400 -0.043 0.000 0.800 83 E CB 0.045 29.698 29.700 -0.078 0.000 0.746 83 E HN 0.363 nan 8.360 nan 0.000 0.452 84 K N 0.565 120.824 120.400 -0.235 0.000 2.148 84 K HA -0.151 4.165 4.320 -0.007 0.000 0.204 84 K C 1.835 178.347 176.600 -0.146 0.000 1.050 84 K CA 1.349 57.431 56.287 -0.342 0.000 0.942 84 K CB -0.042 31.909 32.500 -0.914 0.000 0.724 84 K HN 0.031 nan 8.250 nan 0.000 0.446 85 D N 1.026 121.369 120.400 -0.095 0.000 2.097 85 D HA -0.177 4.459 4.640 -0.007 0.000 0.195 85 D C 1.746 178.076 176.300 0.051 0.000 0.989 85 D CA 1.230 55.260 54.000 0.050 0.000 0.827 85 D CB -0.082 40.770 40.800 0.086 0.000 0.966 85 D HN 0.034 nan 8.370 nan 0.000 0.456 86 N N -1.448 117.281 118.700 0.048 0.000 2.244 86 N HA -0.193 4.543 4.740 -0.007 0.000 0.183 86 N C 1.589 177.144 175.510 0.074 0.000 1.016 86 N CA 0.924 54.004 53.050 0.051 0.000 0.866 86 N CB -0.325 38.188 38.487 0.043 0.000 0.980 86 N HN 0.322 nan 8.380 nan 0.000 0.430 87 Y N 0.192 120.491 120.300 -0.002 0.000 2.145 87 Y HA -0.143 4.404 4.550 -0.006 0.000 0.286 87 Y C 2.067 177.993 175.900 0.044 0.000 1.145 87 Y CA 1.303 59.423 58.100 0.034 0.000 1.148 87 Y CB -0.523 37.949 38.460 0.020 0.000 0.981 87 Y HN 0.124 nan 8.280 nan 0.000 0.507 88 L N 1.119 122.468 121.223 0.209 0.000 2.012 88 L HA -0.225 4.110 4.340 -0.007 0.000 0.210 88 L C 2.076 178.964 176.870 0.029 0.000 1.073 88 L CA 2.017 56.909 54.840 0.087 0.000 0.748 88 L CB -0.732 41.285 42.059 -0.069 0.000 0.891 88 L HN 0.179 nan 8.230 nan 0.000 0.431 89 K N -1.042 119.371 120.400 0.022 0.000 2.155 89 K HA -0.009 4.307 4.320 -0.007 0.000 0.203 89 K C 2.003 178.602 176.600 -0.003 0.000 1.052 89 K CA 0.964 57.261 56.287 0.018 0.000 0.948 89 K CB -0.576 31.935 32.500 0.018 0.000 0.728 89 K HN 0.522 nan 8.250 nan 0.000 0.448 90 G N 0.932 109.703 108.800 -0.049 0.000 2.402 90 G HA2 -0.192 3.764 3.960 -0.007 0.000 0.216 90 G HA3 -0.192 3.764 3.960 -0.007 0.000 0.216 90 G C 1.568 176.432 174.900 -0.061 0.000 1.162 90 G CA 0.551 45.594 45.100 -0.094 0.000 0.777 90 G HN 0.070 nan 8.290 nan 0.000 0.539 91 V N 0.965 120.838 119.914 -0.069 0.000 2.358 91 V HA -0.174 3.942 4.120 -0.007 0.000 0.246 91 V C 3.139 179.371 176.094 0.229 0.000 1.047 91 V CA 2.296 64.640 62.300 0.073 0.000 1.035 91 V CB -0.948 30.921 31.823 0.077 0.000 0.658 91 V HN 0.369 nan 8.190 nan 0.000 0.452 92 T N -0.467 114.184 114.554 0.160 0.000 2.635 92 T HA -0.302 4.044 4.350 -0.007 0.000 0.267 92 T C 1.991 176.792 174.700 0.169 0.000 1.040 92 T CA 2.023 64.224 62.100 0.170 0.000 1.156 92 T CB -0.254 68.671 68.868 0.096 0.000 0.863 92 T HN 0.396 nan 8.240 nan 0.000 0.430 93 K N 0.368 120.827 120.400 0.097 0.000 2.063 93 K HA -0.012 4.304 4.320 -0.007 0.000 0.208 93 K C 2.239 178.888 176.600 0.081 0.000 1.048 93 K CA 1.055 57.391 56.287 0.081 0.000 0.928 93 K CB -0.246 32.282 32.500 0.047 0.000 0.713 93 K HN 0.317 nan 8.250 nan 0.000 0.442 94 L N -0.430 120.818 121.223 0.041 0.000 2.156 94 L HA -0.122 4.214 4.340 -0.007 0.000 0.208 94 L C 2.133 178.956 176.870 -0.078 0.000 1.095 94 L CA 0.851 55.662 54.840 -0.049 0.000 0.770 94 L CB -0.348 41.623 42.059 -0.147 0.000 0.914 94 L HN 0.119 nan 8.230 nan 0.000 0.439 95 F N 0.485 120.412 119.950 -0.038 0.000 2.171 95 F HA -0.182 4.341 4.527 -0.008 0.000 0.300 95 F C 2.694 178.498 175.800 0.008 0.000 1.090 95 F CA 1.202 59.177 58.000 -0.041 0.000 1.293 95 F CB -0.118 38.915 39.000 0.056 0.000 1.013 95 F HN 0.037 nan 8.300 nan 0.000 0.486 96 E N -0.044 120.293 120.200 0.229 0.000 2.106 96 E HA -0.206 4.139 4.350 -0.007 0.000 0.192 96 E C 2.256 178.911 176.600 0.092 0.000 0.984 96 E CA 0.794 57.301 56.400 0.178 0.000 0.806 96 E CB -0.417 29.369 29.700 0.143 0.000 0.750 96 E HN 0.370 nan 8.360 nan 0.000 0.458 97 R N 0.702 121.225 120.500 0.038 0.000 2.073 97 R HA -0.084 4.252 4.340 -0.007 0.000 0.234 97 R C 2.467 178.850 176.300 0.138 0.000 1.134 97 R CA 1.142 57.237 56.100 -0.008 0.000 0.952 97 R CB -0.285 29.987 30.300 -0.047 0.000 0.850 97 R HN 0.091 nan 8.270 nan 0.000 0.433 98 I N -0.412 120.228 120.570 0.116 0.000 2.163 98 I HA -0.307 3.859 4.170 -0.007 0.000 0.243 98 I C 1.974 178.111 176.117 0.033 0.000 1.085 98 I CA 1.357 62.731 61.300 0.123 0.000 1.347 98 I CB -0.351 37.567 38.000 -0.137 0.000 1.044 98 I HN 0.252 nan 8.210 nan 0.000 0.408 99 Y N 1.422 121.660 120.300 -0.104 0.000 2.497 99 Y HA -0.223 4.323 4.550 -0.006 0.000 0.292 99 Y C 2.747 178.621 175.900 -0.043 0.000 1.137 99 Y CA 1.236 59.271 58.100 -0.109 0.000 1.285 99 Y CB -0.166 38.248 38.460 -0.076 0.000 0.991 99 Y HN 0.253 nan 8.280 nan 0.000 0.556 100 S N -1.397 114.293 115.700 -0.016 0.000 2.515 100 S HA -0.037 4.429 4.470 -0.007 0.000 0.231 100 S C 0.900 175.459 174.600 -0.068 0.000 0.987 100 S CA 0.401 58.549 58.200 -0.086 0.000 0.936 100 S CB -1.020 61.922 63.200 -0.431 0.000 0.766 100 S HN 0.386 nan 8.310 nan 0.000 0.528 101 T N -1.507 112.971 114.554 -0.127 0.000 2.895 101 T HA 0.442 4.788 4.350 -0.007 0.000 0.283 101 T C 0.356 174.877 174.700 -0.299 0.000 1.014 101 T CA -0.541 61.466 62.100 -0.155 0.000 1.037 101 T CB 1.618 70.308 68.868 -0.295 0.000 1.006 101 T HN -0.057 nan 8.240 nan 0.000 0.468 102 D N 0.287 120.549 120.400 -0.230 0.000 2.149 102 D HA -0.105 4.530 4.640 -0.007 0.000 0.198 102 D C 1.711 177.694 176.300 -0.529 0.000 0.990 102 D CA 0.811 54.637 54.000 -0.289 0.000 0.839 102 D CB -0.182 40.571 40.800 -0.079 0.000 0.948 102 D HN 0.462 nan 8.370 nan 0.000 0.460 103 L N -0.050 120.546 121.223 -1.045 0.000 2.083 103 L HA 0.069 4.405 4.340 -0.007 0.000 0.209 103 L C 2.242 178.702 176.870 -0.684 0.000 1.083 103 L CA 1.998 56.171 54.840 -1.112 0.000 0.752 103 L CB -0.792 40.080 42.059 -1.978 0.000 0.899 103 L HN 0.129 nan 8.230 nan 0.000 0.433 104 G N -1.227 107.285 108.800 -0.481 0.000 2.421 104 G HA2 -0.184 3.772 3.960 -0.007 0.000 0.217 104 G HA3 -0.184 3.772 3.960 -0.007 0.000 0.217 104 G C 1.705 176.427 174.900 -0.297 0.000 1.143 104 G CA 0.429 45.424 45.100 -0.176 0.000 0.784 104 G HN 0.347 nan 8.290 nan 0.000 0.541 105 R N -0.431 119.806 120.500 -0.438 0.000 2.092 105 R HA 0.087 4.423 4.340 -0.007 0.000 0.231 105 R C 2.652 178.830 176.300 -0.203 0.000 1.119 105 R CA 1.163 56.986 56.100 -0.463 0.000 0.970 105 R CB -0.363 29.537 30.300 -0.666 0.000 0.864 105 R HN 0.345 nan 8.270 nan 0.000 0.440 106 M N 0.367 119.838 119.600 -0.215 0.000 2.065 106 M HA -0.192 4.284 4.480 -0.007 0.000 0.259 106 M C 2.293 178.494 176.300 -0.165 0.000 1.071 106 M CA 1.501 56.747 55.300 -0.089 0.000 1.109 106 M CB -0.444 32.163 32.600 0.012 0.000 1.313 106 M HN 0.111 nan 8.290 nan 0.000 0.408 107 L N 0.648 121.540 121.223 -0.552 0.000 2.012 107 L HA -0.188 4.148 4.340 -0.007 0.000 0.210 107 L C 2.096 178.777 176.870 -0.316 0.000 1.073 107 L CA 1.917 56.267 54.840 -0.815 0.000 0.748 107 L CB -0.691 40.863 42.059 -0.842 0.000 0.891 107 L HN 0.271 nan 8.230 nan 0.000 0.431 108 L N -1.313 119.773 121.223 -0.229 0.000 2.093 108 L HA -0.183 4.152 4.340 -0.007 0.000 0.208 108 L C 2.312 179.203 176.870 0.036 0.000 1.085 108 L CA 1.551 56.300 54.840 -0.151 0.000 0.755 108 L CB -0.847 40.960 42.059 -0.420 0.000 0.904 108 L HN 0.304 nan 8.230 nan 0.000 0.435 109 T N -1.111 113.488 114.554 0.075 0.000 2.708 109 T HA -0.175 4.171 4.350 -0.007 0.000 0.266 109 T C 2.123 176.907 174.700 0.140 0.000 1.037 109 T CA 1.711 63.897 62.100 0.144 0.000 1.146 109 T CB -0.158 68.786 68.868 0.127 0.000 0.865 109 T HN 0.268 nan 8.240 nan 0.000 0.435 110 S N 1.053 116.824 115.700 0.118 0.000 2.368 110 S HA -0.002 4.464 4.470 -0.007 0.000 0.225 110 S C 2.047 176.824 174.600 0.294 0.000 1.030 110 S CA 0.855 59.175 58.200 0.199 0.000 0.999 110 S CB -0.431 62.883 63.200 0.192 0.000 0.844 110 S HN 0.402 nan 8.310 nan 0.000 0.459 111 I N 1.063 121.746 120.570 0.187 0.000 2.142 111 I HA -0.151 4.015 4.170 -0.007 0.000 0.240 111 I C 2.158 178.373 176.117 0.164 0.000 1.078 111 I CA 1.010 62.419 61.300 0.181 0.000 1.343 111 I CB -0.433 37.632 38.000 0.109 0.000 1.046 111 I HN 0.149 nan 8.210 nan 0.000 0.405 112 V N 0.787 120.806 119.914 0.175 0.000 2.407 112 V HA -0.218 3.898 4.120 -0.007 0.000 0.248 112 V C 2.407 178.569 176.094 0.114 0.000 1.055 112 V CA 1.565 63.970 62.300 0.174 0.000 1.049 112 V CB -0.791 31.182 31.823 0.249 0.000 0.662 112 V HN 0.375 nan 8.190 nan 0.000 0.455 113 R N 0.639 121.210 120.500 0.117 0.000 2.276 113 R HA 0.046 4.382 4.340 -0.007 0.000 0.203 113 R C 1.703 177.982 176.300 -0.035 0.000 1.017 113 R CA 0.839 56.974 56.100 0.058 0.000 1.010 113 R CB -0.585 29.777 30.300 0.103 0.000 0.900 113 R HN 0.522 nan 8.270 nan 0.000 0.469 114 G N 1.313 110.073 108.800 -0.066 0.000 3.709 114 G HA2 0.183 4.139 3.960 -0.007 0.000 0.272 114 G HA3 0.183 4.139 3.960 -0.007 0.000 0.272 114 G C 0.243 174.985 174.900 -0.265 0.000 1.259 114 G CA -0.466 44.353 45.100 -0.467 0.000 1.512 114 G HN 0.109 nan 8.290 nan 0.000 0.625 115 I N 1.372 121.876 120.570 -0.110 0.000 2.741 115 I HA 0.030 4.196 4.170 -0.007 0.000 0.288 115 I C -1.742 174.503 176.117 0.213 0.000 1.192 115 I CA -1.304 60.035 61.300 0.065 0.000 1.426 115 I CB 1.021 39.038 38.000 0.028 0.000 1.367 115 I HN 0.086 nan 8.210 nan 0.000 0.563 116 P HA -0.103 nan 4.420 nan 0.000 0.262 116 P C -0.369 177.179 177.300 0.413 0.000 1.182 116 P CA -0.010 63.262 63.100 0.285 0.000 0.761 116 P CB 0.236 32.084 31.700 0.246 0.000 0.795 117 F N 3.651 123.653 119.950 0.087 0.000 2.563 117 F HA 0.094 4.617 4.527 -0.007 0.000 0.363 117 F C -0.025 175.731 175.800 -0.075 0.000 1.123 117 F CA -0.295 57.504 58.000 -0.336 0.000 1.307 117 F CB 0.185 38.786 39.000 -0.665 0.000 1.115 117 F HN 0.345 nan 8.300 nan 0.000 0.592 118 W N 5.832 126.351 121.300 -1.301 0.000 1.564 118 W HA 0.338 4.994 4.660 -0.007 0.000 0.480 118 W C 0.888 176.715 176.519 -1.153 0.000 0.699 118 W CA -0.660 56.161 57.345 -0.873 0.000 1.985 118 W CB 0.168 29.345 29.460 -0.472 0.000 1.738 118 W HN 0.669 nan 8.180 nan 0.000 0.218 119 G N 0.123 108.576 108.800 -0.579 0.000 3.936 119 G HA2 0.257 4.213 3.960 -0.007 0.000 0.296 119 G HA3 0.257 4.213 3.960 -0.007 0.000 0.296 119 G C 1.189 176.096 174.900 0.011 0.000 1.121 119 G CA 0.039 45.032 45.100 -0.178 0.000 0.899 119 G HN 0.483 nan 8.290 nan 0.000 0.542 120 G N 0.001 108.749 108.800 -0.088 0.000 2.712 120 G HA2 0.129 4.085 3.960 -0.007 0.000 0.212 120 G HA3 0.129 4.085 3.960 -0.007 0.000 0.212 120 G C 0.871 175.778 174.900 0.011 0.000 1.142 120 G CA 0.479 45.555 45.100 -0.040 0.000 0.789 120 G HN 0.489 nan 8.290 nan 0.000 0.535 121 S N 0.045 115.750 115.700 0.008 0.000 2.565 121 S HA 0.344 4.810 4.470 -0.007 0.000 0.274 121 S C 1.660 176.295 174.600 0.059 0.000 1.309 121 S CA 0.248 58.466 58.200 0.030 0.000 1.043 121 S CB 1.108 64.326 63.200 0.029 0.000 0.939 121 S HN 0.285 nan 8.310 nan 0.000 0.504 122 T N 2.117 116.705 114.554 0.057 0.000 3.129 122 T HA 0.303 4.649 4.350 -0.007 0.000 0.251 122 T C 0.447 175.178 174.700 0.052 0.000 1.117 122 T CA -0.028 62.109 62.100 0.061 0.000 1.034 122 T CB -0.278 68.623 68.868 0.056 0.000 0.968 122 T HN 0.455 nan 8.240 nan 0.000 0.526 123 I N 4.147 124.745 120.570 0.047 0.000 2.328 123 I HA 0.223 4.389 4.170 -0.007 0.000 0.287 123 I C 0.681 176.827 176.117 0.050 0.000 1.012 123 I CA -0.772 60.553 61.300 0.043 0.000 1.195 123 I CB 1.295 39.316 38.000 0.036 0.000 1.350 123 I HN 0.281 nan 8.210 nan 0.000 0.464 124 D N 3.406 123.837 120.400 0.051 0.000 2.363 124 D HA -0.111 4.525 4.640 -0.007 0.000 0.226 124 D C 1.097 177.429 176.300 0.054 0.000 1.020 124 D CA 0.412 54.447 54.000 0.059 0.000 0.892 124 D CB 0.093 40.927 40.800 0.057 0.000 0.900 124 D HN 0.550 nan 8.370 nan 0.000 0.531 125 T N -3.209 111.372 114.554 0.045 0.000 3.092 125 T HA 0.140 4.486 4.350 -0.007 0.000 0.258 125 T C 0.432 175.161 174.700 0.048 0.000 1.031 125 T CA -0.586 61.539 62.100 0.041 0.000 0.925 125 T CB 0.386 69.272 68.868 0.031 0.000 1.036 125 T HN 0.186 nan 8.240 nan 0.000 0.544 126 E N 1.028 121.261 120.200 0.055 0.000 2.222 126 E HA 0.540 4.886 4.350 -0.007 0.000 0.267 126 E C -1.237 175.408 176.600 0.074 0.000 0.884 126 E CA -0.868 55.570 56.400 0.063 0.000 0.764 126 E CB 1.466 31.198 29.700 0.054 0.000 1.169 126 E HN 0.303 nan 8.360 nan 0.000 0.413 127 L N 4.033 125.322 121.223 0.111 0.000 2.307 127 L HA 0.542 4.878 4.340 -0.007 0.000 0.282 127 L C -0.112 176.914 176.870 0.261 0.000 1.051 127 L CA -0.466 54.470 54.840 0.160 0.000 0.804 127 L CB 1.337 43.512 42.059 0.193 0.000 1.197 127 L HN 0.483 nan 8.230 nan 0.000 0.431 128 K N 2.075 122.558 120.400 0.139 0.000 2.543 128 K HA 0.367 4.683 4.320 -0.007 0.000 0.255 128 K C -1.361 174.870 176.600 -0.615 0.000 0.934 128 K CA -0.628 55.558 56.287 -0.167 0.000 0.810 128 K CB 2.821 35.252 32.500 -0.114 0.000 1.315 128 K HN 0.292 nan 8.250 nan 0.000 0.433 129 V N 4.713 123.821 119.914 -1.343 0.000 3.096 129 V HA 0.238 4.354 4.120 -0.007 0.000 0.306 129 V C -0.053 175.715 176.094 -0.542 0.000 1.088 129 V CA 0.036 61.507 62.300 -1.382 0.000 1.129 129 V CB 0.618 31.660 31.823 -1.301 0.000 1.014 129 V HN 0.620 nan 8.190 nan 0.000 0.486 130 I N 4.488 124.867 120.570 -0.319 0.000 2.321 130 I HA 0.298 4.463 4.170 -0.007 0.000 0.291 130 I C 0.755 176.834 176.117 -0.062 0.000 0.998 130 I CA -0.546 60.697 61.300 -0.095 0.000 1.227 130 I CB 1.560 39.580 38.000 0.033 0.000 1.368 130 I HN 0.818 nan 8.210 nan 0.000 0.466 131 D N 1.934 122.306 120.400 -0.046 0.000 2.263 131 D HA -0.208 4.428 4.640 -0.007 0.000 0.208 131 D C 1.698 177.976 176.300 -0.035 0.000 0.971 131 D CA 1.117 55.083 54.000 -0.057 0.000 0.867 131 D CB -0.355 40.410 40.800 -0.058 0.000 0.929 131 D HN 0.503 nan 8.370 nan 0.000 0.492 132 T N -0.829 113.731 114.554 0.011 0.000 3.118 132 T HA -0.030 4.316 4.350 -0.007 0.000 0.260 132 T C 0.675 175.448 174.700 0.121 0.000 1.139 132 T CA 0.263 62.379 62.100 0.026 0.000 1.085 132 T CB -0.435 68.496 68.868 0.105 0.000 0.934 132 T HN 0.007 nan 8.240 nan 0.000 0.518 133 N N 0.839 119.601 118.700 0.104 0.000 2.320 133 N HA 0.246 4.982 4.740 -0.007 0.000 0.237 133 N C -0.740 174.826 175.510 0.093 0.000 1.129 133 N CA -0.094 53.039 53.050 0.139 0.000 0.854 133 N CB -0.076 38.496 38.487 0.141 0.000 1.083 133 N HN 0.372 nan 8.380 nan 0.000 0.504 134 C N 0.252 119.580 119.300 0.048 0.000 3.044 134 C HA 0.696 5.152 4.460 -0.007 0.000 0.315 134 C C 0.206 175.171 174.990 -0.042 0.000 1.320 134 C CA -1.130 57.889 59.018 0.001 0.000 1.582 134 C CB 1.527 29.253 27.740 -0.024 0.000 2.039 134 C HN 0.314 nan 8.230 nan 0.000 0.466 135 I N -0.105 120.392 120.570 -0.121 0.000 2.957 135 I HA 0.637 4.802 4.170 -0.007 0.000 0.310 135 I C -1.090 174.904 176.117 -0.204 0.000 1.063 135 I CA -0.499 60.682 61.300 -0.198 0.000 1.033 135 I CB 1.548 39.333 38.000 -0.359 0.000 1.230 135 I HN 0.421 nan 8.210 nan 0.000 0.447 136 N N 2.748 121.312 118.700 -0.226 0.000 2.425 136 N HA 0.473 5.209 4.740 -0.007 0.000 0.268 136 N C -0.999 174.275 175.510 -0.394 0.000 0.991 136 N CA -0.375 52.531 53.050 -0.241 0.000 0.931 136 N CB 2.161 40.536 38.487 -0.187 0.000 1.130 136 N HN 0.422 nan 8.380 nan 0.000 0.493 137 V N 3.619 123.332 119.914 -0.334 0.000 2.357 137 V HA 0.364 4.480 4.120 -0.007 0.000 0.284 137 V C 0.330 176.258 176.094 -0.277 0.000 1.018 137 V CA -0.796 61.311 62.300 -0.322 0.000 0.841 137 V CB 1.076 32.772 31.823 -0.211 0.000 0.991 137 V HN 0.446 nan 8.190 nan 0.000 0.437 138 I N 4.979 125.379 120.570 -0.283 0.000 2.474 138 I HA 0.269 4.435 4.170 -0.007 0.000 0.287 138 I C 0.438 176.511 176.117 -0.073 0.000 1.048 138 I CA 0.285 61.465 61.300 -0.199 0.000 1.383 138 I CB 0.985 38.905 38.000 -0.133 0.000 1.412 138 I HN 0.528 nan 8.210 nan 0.000 0.531 139 Q N 7.869 127.660 119.800 -0.016 0.000 2.256 139 Q HA 0.332 4.668 4.340 -0.007 0.000 0.257 139 Q C -1.776 174.237 176.000 0.021 0.000 0.936 139 Q CA -2.005 53.800 55.803 0.003 0.000 0.903 139 Q CB 0.909 29.658 28.738 0.019 0.000 1.263 139 Q HN 0.300 nan 8.270 nan 0.000 0.440 140 P HA -0.188 nan 4.420 nan 0.000 0.219 140 P C 0.519 177.837 177.300 0.029 0.000 1.144 140 P CA 1.369 64.483 63.100 0.023 0.000 0.806 140 P CB 0.276 31.979 31.700 0.005 0.000 0.771 141 D N -2.289 118.127 120.400 0.026 0.000 2.340 141 D HA 0.070 4.706 4.640 -0.007 0.000 0.220 141 D C 1.482 177.804 176.300 0.037 0.000 1.039 141 D CA 0.662 54.678 54.000 0.027 0.000 0.866 141 D CB -0.585 40.227 40.800 0.020 0.000 0.913 141 D HN 0.244 nan 8.370 nan 0.000 0.523 142 G N 0.152 108.984 108.800 0.053 0.000 2.279 142 G HA2 -0.279 3.677 3.960 -0.007 0.000 0.223 142 G HA3 -0.279 3.677 3.960 -0.007 0.000 0.223 142 G C 0.505 175.476 174.900 0.118 0.000 1.015 142 G CA 0.198 45.342 45.100 0.073 0.000 0.621 142 G HN 0.622 nan 8.290 nan 0.000 0.506 143 S N 0.357 116.117 115.700 0.101 0.000 2.589 143 S HA 0.599 5.065 4.470 -0.007 0.000 0.265 143 S C -0.201 174.545 174.600 0.243 0.000 1.342 143 S CA -0.107 58.174 58.200 0.136 0.000 1.005 143 S CB 1.081 64.328 63.200 0.078 0.000 0.909 143 S HN 0.394 nan 8.310 nan 0.000 0.555 144 Y N 0.351 120.639 120.300 -0.019 0.000 2.457 144 Y HA 0.634 5.180 4.550 -0.007 0.000 0.333 144 Y C 0.620 176.505 175.900 -0.025 0.000 1.119 144 Y CA -1.199 56.883 58.100 -0.029 0.000 1.143 144 Y CB 1.490 39.928 38.460 -0.037 0.000 1.230 144 Y HN 0.660 nan 8.280 nan 0.000 0.469 145 R N 0.982 121.529 120.500 0.078 0.000 2.532 145 R HA 0.416 4.752 4.340 -0.007 0.000 0.297 145 R C -1.005 175.302 176.300 0.013 0.000 0.984 145 R CA -0.492 55.636 56.100 0.047 0.000 0.884 145 R CB 1.404 31.720 30.300 0.026 0.000 1.182 145 R HN 0.688 nan 8.270 nan 0.000 0.442 146 S N 2.697 118.416 115.700 0.030 0.000 2.488 146 S HA 0.047 4.513 4.470 -0.007 0.000 0.278 146 S C -0.480 174.125 174.600 0.009 0.000 1.259 146 S CA -0.124 58.080 58.200 0.006 0.000 1.061 146 S CB 0.460 63.667 63.200 0.011 0.000 0.910 146 S HN 0.628 nan 8.310 nan 0.000 0.491 147 E N 4.016 124.204 120.200 -0.020 0.000 2.199 147 E HA 0.234 4.579 4.350 -0.007 0.000 0.265 147 E C -0.803 175.818 176.600 0.035 0.000 0.882 147 E CA -0.586 55.829 56.400 0.025 0.000 0.759 147 E CB 0.974 30.694 29.700 0.033 0.000 1.148 147 E HN 0.693 nan 8.360 nan 0.000 0.412 148 E N 3.867 124.126 120.200 0.098 0.000 2.360 148 E HA 0.247 4.592 4.350 -0.007 0.000 0.269 148 E C -0.245 176.436 176.600 0.134 0.000 1.022 148 E CA 0.055 56.530 56.400 0.125 0.000 0.887 148 E CB 0.780 30.600 29.700 0.201 0.000 0.990 148 E HN 0.374 nan 8.360 nan 0.000 0.426 149 L N 0.039 121.335 121.223 0.122 0.000 2.409 149 L HA 0.549 4.885 4.340 -0.007 0.000 0.255 149 L C -0.237 176.711 176.870 0.129 0.000 1.027 149 L CA -1.079 53.850 54.840 0.149 0.000 0.834 149 L CB 1.687 43.842 42.059 0.160 0.000 1.426 149 L HN 0.172 nan 8.230 nan 0.000 0.411 150 N N 0.367 119.146 118.700 0.131 0.000 2.454 150 N HA 0.329 5.065 4.740 -0.007 0.000 0.177 150 N C -0.572 174.991 175.510 0.089 0.000 1.049 150 N CA 0.521 53.639 53.050 0.114 0.000 0.887 150 N CB 0.591 39.147 38.487 0.115 0.000 1.095 150 N HN 0.529 nan 8.380 nan 0.000 0.446 151 L N 0.227 121.498 121.223 0.079 0.000 2.482 151 L HA 0.535 4.870 4.340 -0.007 0.000 0.263 151 L C -1.740 175.141 176.870 0.017 0.000 0.957 151 L CA -0.725 54.145 54.840 0.049 0.000 0.836 151 L CB 2.154 44.289 42.059 0.127 0.000 1.324 151 L HN -0.284 nan 8.230 nan 0.000 0.406 152 V N 5.580 125.427 119.914 -0.113 0.000 2.531 152 V HA 0.561 4.677 4.120 -0.007 0.000 0.301 152 V C -0.436 175.716 176.094 0.097 0.000 1.034 152 V CA -0.591 61.670 62.300 -0.066 0.000 0.865 152 V CB 1.909 33.484 31.823 -0.414 0.000 0.995 152 V HN 0.508 nan 8.190 nan 0.000 0.424 153 I N 5.881 126.589 120.570 0.229 0.000 2.336 153 I HA 0.550 4.716 4.170 -0.007 0.000 0.292 153 I C -0.140 176.204 176.117 0.378 0.000 0.991 153 I CA -0.156 61.336 61.300 0.320 0.000 1.227 153 I CB 1.353 39.585 38.000 0.387 0.000 1.366 153 I HN 0.549 nan 8.210 nan 0.000 0.466 154 I N 3.015 123.822 120.570 0.394 0.000 2.969 154 I HA 0.658 4.824 4.170 -0.007 0.000 0.307 154 I C 0.494 176.824 176.117 0.355 0.000 1.149 154 I CA -0.590 60.925 61.300 0.358 0.000 1.008 154 I CB 2.388 40.609 38.000 0.368 0.000 1.232 154 I HN 0.639 nan 8.210 nan 0.000 0.435 155 G N 4.261 113.172 108.800 0.184 0.000 2.636 155 G HA2 0.337 4.293 3.960 -0.007 0.000 0.246 155 G HA3 0.337 4.293 3.960 -0.007 0.000 0.246 155 G C -2.655 172.387 174.900 0.236 0.000 1.216 155 G CA -0.751 44.443 45.100 0.158 0.000 0.854 155 G HN 0.430 nan 8.290 nan 0.000 0.572 156 P HA 0.116 nan 4.420 nan 0.000 0.272 156 P C 0.362 177.754 177.300 0.154 0.000 1.240 156 P CA -0.270 62.980 63.100 0.251 0.000 0.791 156 P CB 1.481 33.353 31.700 0.288 0.000 0.978 157 S N 0.239 116.003 115.700 0.107 0.000 2.298 157 S HA 0.346 4.812 4.470 -0.007 0.000 0.245 157 S C 1.884 176.509 174.600 0.041 0.000 1.230 157 S CA 0.344 58.576 58.200 0.053 0.000 1.009 157 S CB -0.585 62.639 63.200 0.039 0.000 1.019 157 S HN 0.459 nan 8.310 nan 0.000 0.459 158 A N 0.772 123.621 122.820 0.047 0.000 1.884 158 A HA -0.094 4.222 4.320 -0.007 0.000 0.219 158 A C 0.996 178.542 177.584 -0.064 0.000 1.197 158 A CA 2.026 54.125 52.037 0.102 0.000 0.637 158 A CB -1.007 18.129 19.000 0.227 0.000 0.827 158 A HN 0.741 nan 8.150 nan 0.000 0.450 159 D N -0.504 119.774 120.400 -0.204 0.000 2.352 159 D HA 0.332 4.968 4.640 -0.007 0.000 0.245 159 D C 0.948 177.045 176.300 -0.338 0.000 1.224 159 D CA -0.205 53.456 54.000 -0.566 0.000 0.879 159 D CB 0.087 40.630 40.800 -0.429 0.000 1.057 159 D HN 0.331 nan 8.370 nan 0.000 0.491 160 I N 3.853 124.192 120.570 -0.384 0.000 2.264 160 I HA -0.245 3.921 4.170 -0.007 0.000 0.248 160 I C 2.079 178.014 176.117 -0.304 0.000 1.111 160 I CA 0.905 62.030 61.300 -0.292 0.000 1.382 160 I CB -0.131 37.554 38.000 -0.525 0.000 1.060 160 I HN 0.600 nan 8.210 nan 0.000 0.418 161 I N -1.649 118.641 120.570 -0.465 0.000 3.793 161 I HA 0.010 4.175 4.170 -0.007 0.000 0.315 161 I C 1.287 176.840 176.117 -0.939 0.000 1.275 161 I CA 0.124 60.968 61.300 -0.759 0.000 1.214 161 I CB -0.210 37.457 38.000 -0.555 0.000 1.018 161 I HN 0.150 nan 8.210 nan 0.000 0.439 162 Q N 2.666 122.170 119.800 -0.493 0.000 2.409 162 Q HA 0.127 4.463 4.340 -0.007 0.000 0.240 162 Q C -1.240 174.752 176.000 -0.013 0.000 1.226 162 Q CA -0.284 55.348 55.803 -0.286 0.000 0.895 162 Q CB 0.173 28.826 28.738 -0.143 0.000 1.491 162 Q HN 0.267 nan 8.270 nan 0.000 0.509 163 F N 2.735 122.698 119.950 0.021 0.000 2.375 163 F HA 0.375 4.898 4.527 -0.007 0.000 0.333 163 F C 0.645 176.532 175.800 0.146 0.000 1.104 163 F CA -0.935 57.148 58.000 0.138 0.000 1.149 163 F CB 0.864 40.004 39.000 0.232 0.000 1.190 163 F HN 0.520 nan 8.300 nan 0.000 0.533 164 E N -0.035 120.398 120.200 0.390 0.000 2.396 164 E HA 0.423 4.769 4.350 -0.007 0.000 0.280 164 E C -2.169 174.569 176.600 0.231 0.000 1.065 164 E CA -1.007 55.550 56.400 0.263 0.000 0.831 164 E CB 1.468 31.266 29.700 0.163 0.000 1.272 164 E HN 0.590 nan 8.360 nan 0.000 0.443 165 C N 2.688 122.086 119.300 0.163 0.000 2.319 165 C HA 0.731 5.187 4.460 -0.007 0.000 0.323 165 C C -0.799 174.245 174.990 0.090 0.000 1.277 165 C CA -0.097 59.009 59.018 0.147 0.000 1.517 165 C CB -0.331 27.505 27.740 0.160 0.000 2.206 165 C HN 0.726 nan 8.230 nan 0.000 0.486 166 K N 3.785 124.255 120.400 0.118 0.000 2.439 166 K HA 0.915 5.230 4.320 -0.007 0.000 0.260 166 K C -1.107 175.541 176.600 0.080 0.000 1.032 166 K CA -0.336 55.985 56.287 0.057 0.000 0.882 166 K CB 1.849 34.346 32.500 -0.004 0.000 1.420 166 K HN 0.781 nan 8.250 nan 0.000 0.455 167 S N -0.520 115.159 115.700 -0.035 0.000 2.595 167 S HA 0.523 4.989 4.470 -0.007 0.000 0.270 167 S C -1.214 173.285 174.600 -0.169 0.000 1.145 167 S CA -1.043 57.155 58.200 -0.004 0.000 0.825 167 S CB 0.227 63.541 63.200 0.190 0.000 1.107 167 S HN 0.407 nan 8.310 nan 0.000 0.461 168 F N 1.614 121.629 119.950 0.108 0.000 2.427 168 F HA 0.616 5.139 4.527 -0.007 0.000 0.352 168 F C 1.434 177.301 175.800 0.111 0.000 1.100 168 F CA 0.534 58.576 58.000 0.071 0.000 1.191 168 F CB 0.898 39.925 39.000 0.045 0.000 1.128 168 F HN 0.961 nan 8.300 nan 0.000 0.533 169 G N 1.490 110.435 108.800 0.242 0.000 2.562 169 G HA2 0.178 4.134 3.960 -0.007 0.000 0.275 169 G HA3 0.178 4.134 3.960 -0.007 0.000 0.275 169 G C -1.312 173.728 174.900 0.234 0.000 1.196 169 G CA -0.322 44.901 45.100 0.205 0.000 0.908 169 G HN 0.685 nan 8.290 nan 0.000 0.524 170 H N -0.399 118.740 119.070 0.114 0.000 2.616 170 H HA 0.239 4.791 4.556 -0.007 0.000 0.353 170 H C 0.690 176.061 175.328 0.072 0.000 1.170 170 H CA -0.421 55.682 56.048 0.092 0.000 1.212 170 H CB 2.241 32.058 29.762 0.091 0.000 1.653 170 H HN 0.501 nan 8.280 nan 0.000 0.537 171 E N 1.990 121.996 120.200 -0.323 0.000 2.150 171 E HA -0.099 4.247 4.350 -0.007 0.000 0.193 171 E C 1.463 178.080 176.600 0.029 0.000 0.985 171 E CA 1.149 57.472 56.400 -0.129 0.000 0.814 171 E CB 0.343 29.928 29.700 -0.191 0.000 0.752 171 E HN 0.314 nan 8.360 nan 0.000 0.466 172 V N -0.631 119.394 119.914 0.185 0.000 3.359 172 V HA 0.224 4.340 4.120 -0.007 0.000 0.245 172 V C 0.149 176.375 176.094 0.220 0.000 1.247 172 V CA -0.045 62.379 62.300 0.207 0.000 1.145 172 V CB 0.318 32.250 31.823 0.182 0.000 0.906 172 V HN 0.032 nan 8.190 nan 0.000 0.464 173 L N 1.813 123.243 121.223 0.345 0.000 2.350 173 L HA 0.379 4.715 4.340 -0.007 0.000 0.275 173 L C -0.237 176.682 176.870 0.081 0.000 1.099 173 L CA 0.080 54.945 54.840 0.043 0.000 0.808 173 L CB 0.768 42.659 42.059 -0.280 0.000 1.149 173 L HN 0.273 nan 8.230 nan 0.000 0.442 174 N N 3.038 121.755 118.700 0.028 0.000 2.955 174 N HA 0.233 4.969 4.740 -0.007 0.000 0.242 174 N C 0.880 176.438 175.510 0.081 0.000 1.123 174 N CA -0.260 52.844 53.050 0.090 0.000 0.949 174 N CB 0.723 39.284 38.487 0.123 0.000 1.214 174 N HN 0.541 nan 8.380 nan 0.000 0.504 175 L N -0.033 121.249 121.223 0.098 0.000 2.191 175 L HA -0.133 4.202 4.340 -0.007 0.000 0.212 175 L C 2.342 179.327 176.870 0.192 0.000 1.103 175 L CA 1.095 56.013 54.840 0.131 0.000 0.769 175 L CB -0.588 41.583 42.059 0.188 0.000 0.908 175 L HN 0.575 nan 8.230 nan 0.000 0.438 176 T N -3.595 111.073 114.554 0.189 0.000 3.148 176 T HA -0.053 4.293 4.350 -0.007 0.000 0.253 176 T C 1.667 176.501 174.700 0.222 0.000 1.134 176 T CA 0.232 62.452 62.100 0.200 0.000 1.051 176 T CB 0.045 69.018 68.868 0.175 0.000 0.959 176 T HN 0.250 nan 8.240 nan 0.000 0.525 177 R N 0.844 121.506 120.500 0.270 0.000 2.549 177 R HA 0.225 4.560 4.340 -0.007 0.000 0.361 177 R C 0.626 177.252 176.300 0.544 0.000 0.969 177 R CA 0.207 56.572 56.100 0.442 0.000 1.158 177 R CB 0.390 30.922 30.300 0.387 0.000 1.456 177 R HN 0.432 nan 8.270 nan 0.000 0.540 178 N N -1.258 117.636 118.700 0.324 0.000 2.241 178 N HA 0.115 4.851 4.740 -0.007 0.000 0.238 178 N C 0.749 176.408 175.510 0.248 0.000 1.244 178 N CA 0.558 53.726 53.050 0.196 0.000 0.880 178 N CB 1.217 39.639 38.487 -0.109 0.000 1.179 178 N HN 0.151 nan 8.380 nan 0.000 0.513 179 G N 0.221 109.258 108.800 0.396 0.000 2.225 179 G HA2 -0.394 3.562 3.960 -0.007 0.000 0.254 179 G HA3 -0.394 3.562 3.960 -0.007 0.000 0.254 179 G C 0.508 175.644 174.900 0.394 0.000 0.988 179 G CA 0.604 45.979 45.100 0.457 0.000 0.625 179 G HN 0.297 nan 8.290 nan 0.000 0.527 180 Y N 0.885 121.262 120.300 0.129 0.000 2.206 180 Y HA 0.375 4.921 4.550 -0.007 0.000 0.292 180 Y C 2.239 178.272 175.900 0.222 0.000 1.123 180 Y CA 1.490 59.692 58.100 0.170 0.000 1.142 180 Y CB -0.734 37.844 38.460 0.197 0.000 1.006 180 Y HN 1.431 nan 8.280 nan 0.000 0.518 181 G N -0.300 108.726 108.800 0.376 0.000 2.746 181 G HA2 0.124 4.080 3.960 -0.007 0.000 0.685 181 G HA3 0.124 4.080 3.960 -0.007 0.000 0.685 181 G C -0.579 174.479 174.900 0.263 0.000 1.350 181 G CA -0.361 44.899 45.100 0.267 0.000 0.837 181 G HN 0.805 nan 8.290 nan 0.000 0.564 182 S N -1.489 114.347 115.700 0.225 0.000 2.550 182 S HA 0.759 5.224 4.470 -0.007 0.000 0.270 182 S C -0.250 174.485 174.600 0.224 0.000 1.145 182 S CA 0.078 58.419 58.200 0.236 0.000 0.852 182 S CB 1.628 64.980 63.200 0.253 0.000 1.119 182 S HN 1.672 nan 8.310 nan 0.000 0.465 183 T N 3.448 118.146 114.554 0.241 0.000 2.866 183 T HA 0.123 4.469 4.350 -0.007 0.000 0.293 183 T C -0.322 174.539 174.700 0.268 0.000 1.005 183 T CA 0.319 62.552 62.100 0.221 0.000 1.162 183 T CB -0.124 68.890 68.868 0.244 0.000 0.968 183 T HN 0.480 nan 8.240 nan 0.000 0.530 184 Q N 2.295 122.188 119.800 0.156 0.000 2.293 184 Q HA 0.325 4.661 4.340 -0.007 0.000 0.261 184 Q C -1.049 174.992 176.000 0.068 0.000 0.960 184 Q CA -0.420 55.494 55.803 0.185 0.000 0.882 184 Q CB 1.450 30.279 28.738 0.151 0.000 1.275 184 Q HN 0.634 nan 8.270 nan 0.000 0.445 185 Y N 1.818 122.200 120.300 0.137 0.000 2.342 185 Y HA 0.404 4.950 4.550 -0.007 0.000 0.338 185 Y C 0.305 176.295 175.900 0.150 0.000 0.965 185 Y CA -0.496 57.696 58.100 0.153 0.000 1.159 185 Y CB 0.939 39.477 38.460 0.129 0.000 1.157 185 Y HN 0.416 nan 8.280 nan 0.000 0.486 186 I N 5.023 125.745 120.570 0.253 0.000 2.297 186 I HA 0.331 4.497 4.170 -0.007 0.000 0.291 186 I C 0.037 176.332 176.117 0.297 0.000 1.033 186 I CA -0.626 60.818 61.300 0.241 0.000 1.253 186 I CB 0.659 38.758 38.000 0.165 0.000 1.396 186 I HN 0.440 nan 8.210 nan 0.000 0.476 187 R N 6.139 126.821 120.500 0.304 0.000 2.296 187 R HA 0.423 4.759 4.340 -0.007 0.000 0.323 187 R C -1.054 175.454 176.300 0.348 0.000 1.067 187 R CA 0.065 56.363 56.100 0.329 0.000 0.946 187 R CB 0.508 30.989 30.300 0.302 0.000 0.991 187 R HN 0.435 nan 8.270 nan 0.000 0.448 188 F N 0.884 120.873 119.950 0.065 0.000 2.650 188 F HA 0.275 4.798 4.527 -0.007 0.000 0.310 188 F C -1.321 174.400 175.800 -0.131 0.000 1.112 188 F CA -0.587 57.163 58.000 -0.417 0.000 0.986 188 F CB 2.107 40.912 39.000 -0.325 0.000 1.285 188 F HN 0.328 nan 8.300 nan 0.000 0.440 189 S N 5.986 120.868 115.700 -1.363 0.000 2.605 189 S HA 0.528 4.994 4.470 -0.007 0.000 0.308 189 S C -2.301 171.620 174.600 -1.130 0.000 1.113 189 S CA -1.596 56.268 58.200 -0.560 0.000 1.049 189 S CB 1.776 65.119 63.200 0.238 0.000 1.001 189 S HN 0.515 nan 8.310 nan 0.000 0.480 190 P HA 0.149 nan 4.420 nan 0.000 0.245 190 P C -0.071 177.113 177.300 -0.195 0.000 1.212 190 P CA 0.384 63.258 63.100 -0.376 0.000 0.774 190 P CB 0.168 31.729 31.700 -0.231 0.000 0.999 191 D N -1.040 119.296 120.400 -0.106 0.000 2.369 191 D HA 0.159 4.795 4.640 -0.007 0.000 0.211 191 D C 0.177 176.128 176.300 -0.581 0.000 1.077 191 D CA 0.472 54.318 54.000 -0.256 0.000 0.842 191 D CB 0.255 40.935 40.800 -0.199 0.000 0.947 191 D HN 0.198 nan 8.370 nan 0.000 0.509 192 F N -0.548 119.379 119.950 -0.039 0.000 2.613 192 F HA 0.459 4.982 4.527 -0.007 0.000 0.314 192 F C 0.436 176.328 175.800 0.153 0.000 1.075 192 F CA -0.745 57.268 58.000 0.021 0.000 0.945 192 F CB 2.370 41.340 39.000 -0.050 0.000 1.310 192 F HN -0.445 nan 8.300 nan 0.000 0.467 193 T N 0.736 115.536 114.554 0.410 0.000 2.731 193 T HA 0.709 5.054 4.350 -0.007 0.000 0.300 193 T C -1.872 173.087 174.700 0.432 0.000 1.283 193 T CA -0.573 61.767 62.100 0.399 0.000 1.005 193 T CB 1.081 70.127 68.868 0.298 0.000 1.420 193 T HN 0.462 nan 8.240 nan 0.000 0.503 194 F N -0.640 119.455 119.950 0.241 0.000 2.611 194 F HA 0.922 5.445 4.527 -0.007 0.000 0.324 194 F C 0.101 176.085 175.800 0.308 0.000 1.061 194 F CA -1.019 57.096 58.000 0.191 0.000 0.954 194 F CB 0.976 39.969 39.000 -0.012 0.000 1.301 194 F HN 0.689 nan 8.300 nan 0.000 0.482 195 G N 0.453 109.512 108.800 0.433 0.000 2.461 195 G HA2 0.668 4.624 3.960 -0.007 0.000 0.329 195 G HA3 0.668 4.624 3.960 -0.007 0.000 0.329 195 G C -1.845 173.297 174.900 0.404 0.000 1.170 195 G CA -0.867 44.422 45.100 0.316 0.000 0.935 195 G HN 0.992 nan 8.290 nan 0.000 0.492 196 F N -1.639 118.405 119.950 0.158 0.000 2.668 196 F HA 0.776 5.299 4.527 -0.007 0.000 0.309 196 F C -0.941 174.954 175.800 0.158 0.000 1.117 196 F CA -1.413 56.693 58.000 0.177 0.000 0.951 196 F CB 1.955 41.058 39.000 0.172 0.000 1.323 196 F HN 0.564 nan 8.300 nan 0.000 0.451 197 E N 1.433 121.796 120.200 0.271 0.000 2.199 197 E HA 0.278 4.624 4.350 -0.007 0.000 0.269 197 E C -0.978 175.794 176.600 0.287 0.000 0.899 197 E CA -0.735 55.766 56.400 0.168 0.000 0.772 197 E CB 1.434 31.196 29.700 0.103 0.000 1.155 197 E HN 0.602 nan 8.360 nan 0.000 0.408 198 E N 1.290 121.657 120.200 0.279 0.000 2.392 198 E HA 0.037 4.383 4.350 -0.007 0.000 0.259 198 E C -0.263 176.428 176.600 0.152 0.000 1.108 198 E CA -0.029 56.514 56.400 0.238 0.000 0.916 198 E CB 1.436 31.280 29.700 0.240 0.000 0.989 198 E HN 0.477 nan 8.360 nan 0.000 0.432 199 S N 0.979 116.748 115.700 0.116 0.000 2.559 199 S HA -0.050 4.416 4.470 -0.007 0.000 0.282 199 S C 1.655 176.299 174.600 0.074 0.000 1.336 199 S CA -0.306 57.941 58.200 0.079 0.000 1.037 199 S CB 0.261 63.496 63.200 0.059 0.000 0.853 199 S HN 0.473 nan 8.310 nan 0.000 0.523 200 L N 2.088 123.344 121.223 0.055 0.000 2.261 200 L HA 0.000 4.336 4.340 -0.007 0.000 0.216 200 L C 0.926 177.824 176.870 0.047 0.000 1.114 200 L CA 1.243 56.111 54.840 0.047 0.000 0.777 200 L CB -0.264 41.815 42.059 0.034 0.000 0.910 200 L HN 0.696 nan 8.230 nan 0.000 0.440 201 E N -2.083 118.146 120.200 0.047 0.000 2.449 201 E HA 0.554 4.900 4.350 -0.007 0.000 0.278 201 E C -1.030 175.599 176.600 0.048 0.000 0.992 201 E CA -0.695 55.734 56.400 0.048 0.000 0.807 201 E CB 2.944 32.666 29.700 0.037 0.000 1.350 201 E HN -0.318 nan 8.360 nan 0.000 0.462 202 V N 1.868 121.812 119.914 0.049 0.000 5.600 202 V HA -0.049 4.067 4.120 -0.007 0.000 0.330 202 V C -0.625 175.503 176.094 0.055 0.000 1.144 202 V CA -0.331 62.004 62.300 0.059 0.000 1.883 202 V CB 0.566 32.436 31.823 0.078 0.000 0.153 202 V HN 0.698 nan 8.190 nan 0.000 0.451 203 D N 1.086 121.513 120.400 0.046 0.000 2.269 203 D HA -0.081 4.555 4.640 -0.007 0.000 0.208 203 D C 2.114 178.439 176.300 0.042 0.000 0.963 203 D CA 1.916 55.940 54.000 0.040 0.000 0.864 203 D CB 0.338 41.158 40.800 0.033 0.000 0.936 203 D HN 0.752 nan 8.370 nan 0.000 0.505 204 T N -2.325 112.260 114.554 0.051 0.000 3.088 204 T HA -0.021 4.325 4.350 -0.007 0.000 0.259 204 T C 0.722 175.461 174.700 0.065 0.000 1.122 204 T CA 0.016 62.149 62.100 0.055 0.000 1.095 204 T CB 0.283 69.189 68.868 0.064 0.000 0.930 204 T HN -0.142 nan 8.240 nan 0.000 0.508 205 N N 1.011 119.755 118.700 0.073 0.000 3.112 205 N HA 0.224 4.960 4.740 -0.007 0.000 0.231 205 N C -2.773 172.785 175.510 0.080 0.000 1.385 205 N CA -1.516 51.580 53.050 0.077 0.000 0.790 205 N CB 1.781 40.331 38.487 0.105 0.000 1.563 205 N HN -0.122 nan 8.380 nan 0.000 0.613 206 P HA -0.080 nan 4.420 nan 0.000 0.223 206 P C 1.539 178.882 177.300 0.071 0.000 1.144 206 P CA 0.625 63.761 63.100 0.060 0.000 0.783 206 P CB 0.645 32.371 31.700 0.044 0.000 0.771 207 L N -1.101 120.168 121.223 0.077 0.000 2.201 207 L HA -0.085 4.251 4.340 -0.007 0.000 0.212 207 L C 2.404 179.351 176.870 0.128 0.000 1.105 207 L CA 0.968 55.859 54.840 0.084 0.000 0.775 207 L CB -0.756 41.349 42.059 0.076 0.000 0.913 207 L HN -0.048 nan 8.230 nan 0.000 0.440 208 L N -0.171 121.152 121.223 0.168 0.000 2.552 208 L HA 0.058 4.394 4.340 -0.007 0.000 0.227 208 L C 1.375 178.376 176.870 0.219 0.000 1.146 208 L CA -0.292 54.703 54.840 0.259 0.000 0.858 208 L CB -0.951 41.243 42.059 0.225 0.000 0.969 208 L HN 0.192 nan 8.230 nan 0.000 0.451 209 G N 0.270 109.151 108.800 0.136 0.000 2.192 209 G HA2 0.188 4.144 3.960 -0.007 0.000 0.258 209 G HA3 0.188 4.144 3.960 -0.007 0.000 0.258 209 G C 1.064 176.023 174.900 0.098 0.000 1.185 209 G CA 0.338 45.501 45.100 0.104 0.000 0.976 209 G HN 0.465 nan 8.290 nan 0.000 0.446 210 A N 1.345 124.228 122.820 0.104 0.000 2.899 210 A HA -0.037 4.279 4.320 -0.007 0.000 0.257 210 A C 1.476 179.090 177.584 0.050 0.000 1.335 210 A CA 1.462 53.542 52.037 0.073 0.000 0.924 210 A CB -1.520 17.503 19.000 0.038 0.000 1.105 210 A HN 2.301 nan 8.150 nan 0.000 0.765 211 G N -0.603 108.269 108.800 0.120 0.000 2.569 211 G HA2 0.451 4.407 3.960 -0.007 0.000 0.249 211 G HA3 0.451 4.407 3.960 -0.007 0.000 0.249 211 G C -0.089 174.676 174.900 -0.226 0.000 1.216 211 G CA -0.155 44.902 45.100 -0.072 0.000 0.845 211 G HN 0.545 nan 8.290 nan 0.000 0.568 212 K N 0.736 120.782 120.400 -0.590 0.000 2.265 212 K HA 0.436 4.751 4.320 -0.007 0.000 0.267 212 K C -1.227 174.796 176.600 -0.961 0.000 0.994 212 K CA -0.141 55.834 56.287 -0.520 0.000 0.860 212 K CB 1.425 33.732 32.500 -0.322 0.000 1.099 212 K HN 0.357 nan 8.250 nan 0.000 0.448 213 F N 0.635 120.165 119.950 -0.700 0.000 2.598 213 F HA 0.607 5.130 4.527 -0.007 0.000 0.327 213 F C 0.088 175.293 175.800 -0.991 0.000 1.057 213 F CA -1.093 56.354 58.000 -0.922 0.000 0.957 213 F CB 1.658 39.980 39.000 -1.130 0.000 1.278 213 F HN 0.402 nan 8.300 nan 0.000 0.484 214 A N 0.423 122.833 122.820 -0.684 0.000 2.337 214 A HA 0.666 4.982 4.320 -0.007 0.000 0.329 214 A C -0.638 176.872 177.584 -0.125 0.000 1.146 214 A CA -0.638 51.050 52.037 -0.583 0.000 0.800 214 A CB 0.523 18.816 19.000 -1.180 0.000 1.220 214 A HN 0.675 nan 8.150 nan 0.000 0.472 215 T N 2.004 116.503 114.554 -0.090 0.000 2.888 215 T HA 0.116 4.462 4.350 -0.007 0.000 0.301 215 T C 0.049 174.813 174.700 0.107 0.000 1.001 215 T CA 0.240 62.312 62.100 -0.048 0.000 1.147 215 T CB 0.271 68.769 68.868 -0.617 0.000 0.931 215 T HN 0.642 nan 8.240 nan 0.000 0.541 216 D N 4.351 124.870 120.400 0.199 0.000 2.401 216 D HA 0.051 4.687 4.640 -0.007 0.000 0.254 216 D C -1.083 175.325 176.300 0.179 0.000 1.192 216 D CA -2.109 52.066 54.000 0.291 0.000 0.885 216 D CB 1.357 42.269 40.800 0.187 0.000 1.147 216 D HN 0.186 nan 8.370 nan 0.000 0.478 217 P HA -0.117 nan 4.420 nan 0.000 0.222 217 P C 0.960 178.310 177.300 0.084 0.000 1.147 217 P CA 0.685 63.906 63.100 0.201 0.000 0.790 217 P CB 0.174 31.969 31.700 0.158 0.000 0.780 218 A N 0.053 122.835 122.820 -0.062 0.000 1.972 218 A HA -0.099 4.217 4.320 -0.007 0.000 0.219 218 A C 2.388 179.869 177.584 -0.171 0.000 1.169 218 A CA 1.557 53.456 52.037 -0.230 0.000 0.635 218 A CB -1.527 17.163 19.000 -0.516 0.000 0.810 218 A HN 0.093 nan 8.150 nan 0.000 0.446 219 V N -0.619 119.259 119.914 -0.061 0.000 2.453 219 V HA -0.170 3.946 4.120 -0.007 0.000 0.247 219 V C 2.690 178.817 176.094 0.054 0.000 1.048 219 V CA 2.317 64.661 62.300 0.074 0.000 1.049 219 V CB -1.045 30.856 31.823 0.130 0.000 0.672 219 V HN 0.585 nan 8.190 nan 0.000 0.457 220 T N 0.525 115.151 114.554 0.119 0.000 2.737 220 T HA -0.149 4.197 4.350 -0.007 0.000 0.265 220 T C 1.900 176.619 174.700 0.031 0.000 1.038 220 T CA 1.671 63.912 62.100 0.235 0.000 1.144 220 T CB -0.302 68.870 68.868 0.506 0.000 0.866 220 T HN 0.276 nan 8.240 nan 0.000 0.434 221 L N 1.594 122.645 121.223 -0.287 0.000 2.046 221 L HA 0.075 4.411 4.340 -0.007 0.000 0.208 221 L C 2.616 179.189 176.870 -0.495 0.000 1.077 221 L CA 1.898 56.312 54.840 -0.710 0.000 0.747 221 L CB -1.101 40.304 42.059 -1.088 0.000 0.896 221 L HN 0.227 nan 8.230 nan 0.000 0.432 222 A N -1.389 121.142 122.820 -0.481 0.000 1.940 222 A HA -0.331 3.985 4.320 -0.007 0.000 0.219 222 A C 2.261 179.574 177.584 -0.451 0.000 1.176 222 A CA 1.910 53.533 52.037 -0.690 0.000 0.631 222 A CB -1.119 17.167 19.000 -1.190 0.000 0.814 222 A HN 0.767 nan 8.150 nan 0.000 0.446 223 H N -0.269 118.624 119.070 -0.295 0.000 2.319 223 H HA -0.129 4.423 4.556 -0.007 0.000 0.299 223 H C 1.947 177.158 175.328 -0.194 0.000 1.092 223 H CA 1.972 57.916 56.048 -0.174 0.000 1.302 223 H CB 0.078 29.854 29.762 0.024 0.000 1.373 223 H HN 0.396 nan 8.280 nan 0.000 0.497 224 E N 0.562 120.811 120.200 0.082 0.000 2.106 224 E HA -0.127 4.219 4.350 -0.007 0.000 0.192 224 E C 2.555 179.123 176.600 -0.052 0.000 0.984 224 E CA 0.798 57.267 56.400 0.115 0.000 0.806 224 E CB -0.213 29.571 29.700 0.139 0.000 0.750 224 E HN 0.576 nan 8.360 nan 0.000 0.458 225 L N 0.466 121.567 121.223 -0.205 0.000 2.131 225 L HA -0.172 4.164 4.340 -0.007 0.000 0.210 225 L C 2.224 178.954 176.870 -0.233 0.000 1.092 225 L CA 0.449 55.158 54.840 -0.219 0.000 0.759 225 L CB -0.366 41.490 42.059 -0.339 0.000 0.903 225 L HN 0.112 nan 8.230 nan 0.000 0.435 226 I N -0.749 119.620 120.570 -0.335 0.000 2.179 226 I HA -0.265 3.901 4.170 -0.007 0.000 0.242 226 I C 2.653 178.387 176.117 -0.639 0.000 1.088 226 I CA 1.457 62.499 61.300 -0.430 0.000 1.357 226 I CB -1.571 36.161 38.000 -0.447 0.000 1.051 226 I HN 0.270 nan 8.210 nan 0.000 0.409 227 H N 1.031 119.832 119.070 -0.447 0.000 2.353 227 H HA -0.094 4.459 4.556 -0.007 0.000 0.298 227 H C 2.260 177.501 175.328 -0.145 0.000 1.103 227 H CA 1.695 57.566 56.048 -0.295 0.000 1.293 227 H CB -0.460 29.257 29.762 -0.076 0.000 1.372 227 H HN 0.316 nan 8.280 nan 0.000 0.501 228 A N 0.751 123.596 122.820 0.043 0.000 1.883 228 A HA -0.148 4.168 4.320 -0.007 0.000 0.217 228 A C 2.894 180.538 177.584 0.101 0.000 1.186 228 A CA 1.867 53.952 52.037 0.080 0.000 0.624 228 A CB -1.238 17.797 19.000 0.060 0.000 0.822 228 A HN 0.490 nan 8.150 nan 0.000 0.444 229 G N -1.108 107.714 108.800 0.038 0.000 2.440 229 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.218 229 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.218 229 G C 1.359 176.430 174.900 0.284 0.000 1.154 229 G CA 1.221 46.418 45.100 0.161 0.000 0.767 229 G HN 0.809 nan 8.290 nan 0.000 0.552 230 H N -0.001 119.161 119.070 0.153 0.000 2.352 230 H HA 0.004 4.556 4.556 -0.007 0.000 0.299 230 H C 2.956 178.381 175.328 0.162 0.000 1.097 230 H CA 1.100 57.216 56.048 0.113 0.000 1.311 230 H CB 0.115 29.922 29.762 0.075 0.000 1.377 230 H HN 0.259 nan 8.280 nan 0.000 0.504 231 R N 0.229 120.902 120.500 0.288 0.000 2.161 231 R HA 0.027 4.363 4.340 -0.007 0.000 0.213 231 R C 2.207 178.642 176.300 0.225 0.000 1.055 231 R CA 0.361 56.600 56.100 0.232 0.000 0.996 231 R CB 0.093 30.509 30.300 0.193 0.000 0.901 231 R HN 0.241 nan 8.270 nan 0.000 0.456 232 L N -0.579 120.776 121.223 0.220 0.000 2.201 232 L HA -0.131 4.204 4.340 -0.007 0.000 0.212 232 L C 1.128 178.011 176.870 0.021 0.000 1.105 232 L CA 1.169 56.082 54.840 0.123 0.000 0.775 232 L CB -0.053 42.054 42.059 0.080 0.000 0.913 232 L HN 0.192 nan 8.230 nan 0.000 0.440 233 Y N -0.385 120.037 120.300 0.202 0.000 2.468 233 Y HA 0.273 4.819 4.550 -0.007 0.000 0.268 233 Y C 1.630 177.738 175.900 0.347 0.000 1.177 233 Y CA 0.137 58.404 58.100 0.278 0.000 1.265 233 Y CB 0.013 38.664 38.460 0.318 0.000 1.103 233 Y HN 0.175 nan 8.280 nan 0.000 0.522 234 G N 2.053 111.057 108.800 0.340 0.000 2.273 234 G HA2 -0.264 3.692 3.960 -0.007 0.000 0.280 234 G HA3 -0.264 3.692 3.960 -0.007 0.000 0.280 234 G C 0.440 175.368 174.900 0.046 0.000 1.047 234 G CA 0.703 45.963 45.100 0.267 0.000 0.869 234 G HN 0.490 nan 8.290 nan 0.000 0.502 235 I N -3.093 117.400 120.570 -0.127 0.000 3.658 235 I HA 0.735 4.901 4.170 -0.007 0.000 0.328 235 I C 0.745 176.643 176.117 -0.365 0.000 1.567 235 I CA -0.294 60.538 61.300 -0.781 0.000 1.078 235 I CB -0.276 37.462 38.000 -0.436 0.000 1.267 235 I HN 0.446 nan 8.210 nan 0.000 0.495 236 A N 1.751 124.534 122.820 -0.062 0.000 2.332 236 A HA 0.671 4.987 4.320 -0.007 0.000 0.258 236 A C 0.042 177.661 177.584 0.059 0.000 1.087 236 A CA -0.262 51.797 52.037 0.037 0.000 0.802 236 A CB 0.476 19.556 19.000 0.133 0.000 1.042 236 A HN 0.450 nan 8.150 nan 0.000 0.489 237 I N 1.724 122.272 120.570 -0.036 0.000 2.359 237 I HA 0.120 4.286 4.170 -0.007 0.000 0.294 237 I C 0.407 176.562 176.117 0.064 0.000 0.987 237 I CA -0.704 60.529 61.300 -0.111 0.000 1.225 237 I CB 1.146 38.957 38.000 -0.315 0.000 1.366 237 I HN 0.681 nan 8.210 nan 0.000 0.466 238 N N 8.426 127.214 118.700 0.147 0.000 2.294 238 N HA -0.036 4.700 4.740 -0.007 0.000 0.263 238 N C -1.780 173.790 175.510 0.101 0.000 1.281 238 N CA -0.877 52.258 53.050 0.142 0.000 0.846 238 N CB 1.025 39.614 38.487 0.170 0.000 1.061 238 N HN 0.294 nan 8.380 nan 0.000 0.478 239 P HA -0.098 nan 4.420 nan 0.000 0.226 239 P C 0.559 177.871 177.300 0.020 0.000 1.146 239 P CA 0.871 63.993 63.100 0.037 0.000 0.773 239 P CB 0.076 31.793 31.700 0.028 0.000 0.772 240 N N -1.027 117.695 118.700 0.037 0.000 2.467 240 N HA -0.070 4.665 4.740 -0.007 0.000 0.184 240 N C 0.419 175.934 175.510 0.008 0.000 1.106 240 N CA 0.470 53.532 53.050 0.020 0.000 0.892 240 N CB -0.496 38.011 38.487 0.034 0.000 0.969 240 N HN -0.081 nan 8.380 nan 0.000 0.454 241 R N 1.431 121.950 120.500 0.032 0.000 2.220 241 R HA 0.272 4.608 4.340 -0.007 0.000 0.340 241 R C -0.318 175.778 176.300 -0.340 0.000 1.076 241 R CA -0.383 55.726 56.100 0.016 0.000 0.920 241 R CB 0.539 31.021 30.300 0.303 0.000 1.062 241 R HN 0.190 nan 8.270 nan 0.000 0.469 242 V N 0.230 119.841 119.914 -0.504 0.000 2.962 242 V HA 0.629 4.744 4.120 -0.007 0.000 0.313 242 V C -0.562 175.169 176.094 -0.605 0.000 1.099 242 V CA -1.239 60.716 62.300 -0.575 0.000 0.971 242 V CB 2.210 33.892 31.823 -0.234 0.000 1.028 242 V HN 0.461 nan 8.190 nan 0.000 0.430 258 V N 3.036 122.984 119.914 0.056 0.000 2.540 258 V HA 0.533 4.649 4.120 -0.007 0.000 0.302 258 V C 0.288 176.376 176.094 -0.010 0.000 1.035 258 V CA -0.652 61.695 62.300 0.079 0.000 0.873 258 V CB 1.742 33.656 31.823 0.151 0.000 0.992 258 V HN 0.716 nan 8.190 nan 0.000 0.428 259 S N 3.408 119.082 115.700 -0.043 0.000 2.580 259 S HA 0.359 4.825 4.470 -0.007 0.000 0.274 259 S C 0.793 175.393 174.600 -0.000 0.000 1.329 259 S CA -0.264 57.881 58.200 -0.092 0.000 1.036 259 S CB 0.448 63.632 63.200 -0.028 0.000 0.919 259 S HN 0.396 nan 8.310 nan 0.000 0.515 260 F N 1.114 121.114 119.950 0.083 0.000 2.202 260 F HA -0.001 4.522 4.527 -0.007 0.000 0.301 260 F C 2.497 178.309 175.800 0.021 0.000 1.082 260 F CA 1.471 59.509 58.000 0.064 0.000 1.313 260 F CB -1.206 37.841 39.000 0.079 0.000 1.024 260 F HN 0.740 nan 8.300 nan 0.000 0.495 261 E N 0.519 120.829 120.200 0.183 0.000 2.077 261 E HA -0.178 4.168 4.350 -0.007 0.000 0.193 261 E C 2.008 178.738 176.600 0.217 0.000 0.989 261 E CA 1.507 58.003 56.400 0.160 0.000 0.800 261 E CB -0.170 29.613 29.700 0.138 0.000 0.746 261 E HN 0.222 nan 8.360 nan 0.000 0.452 262 E N 0.153 120.426 120.200 0.123 0.000 2.072 262 E HA -0.113 4.232 4.350 -0.007 0.000 0.191 262 E C 2.338 178.909 176.600 -0.048 0.000 0.985 262 E CA 0.807 57.196 56.400 -0.019 0.000 0.801 262 E CB -0.322 29.131 29.700 -0.412 0.000 0.750 262 E HN 0.358 nan 8.360 nan 0.000 0.452 263 L N 0.748 121.982 121.223 0.019 0.000 2.046 263 L HA -0.154 4.182 4.340 -0.007 0.000 0.208 263 L C 2.840 179.818 176.870 0.180 0.000 1.077 263 L CA 1.328 56.245 54.840 0.129 0.000 0.747 263 L CB -0.414 41.763 42.059 0.197 0.000 0.896 263 L HN 0.079 nan 8.230 nan 0.000 0.432 264 R N -0.214 120.369 120.500 0.139 0.000 2.083 264 R HA -0.179 4.156 4.340 -0.007 0.000 0.237 264 R C 2.085 178.449 176.300 0.107 0.000 1.137 264 R CA 2.200 58.353 56.100 0.087 0.000 0.951 264 R CB -0.512 29.795 30.300 0.012 0.000 0.851 264 R HN 0.205 nan 8.270 nan 0.000 0.434 265 T N 0.411 115.033 114.554 0.112 0.000 2.821 265 T HA -0.103 4.243 4.350 -0.007 0.000 0.267 265 T C 1.292 176.017 174.700 0.041 0.000 1.046 265 T CA 1.331 63.414 62.100 -0.029 0.000 1.139 265 T CB -0.308 68.293 68.868 -0.445 0.000 0.871 265 T HN 0.255 nan 8.240 nan 0.000 0.454 266 F N 1.593 121.601 119.950 0.097 0.000 2.113 266 F HA 0.242 4.765 4.527 -0.006 0.000 0.297 266 F C 1.660 177.556 175.800 0.160 0.000 1.103 266 F CA 1.310 59.450 58.000 0.233 0.000 1.248 266 F CB -0.592 38.606 39.000 0.330 0.000 0.999 266 F HN 0.394 nan 8.300 nan 0.000 0.475 267 G N -0.446 108.523 108.800 0.280 0.000 2.584 267 G HA2 0.223 4.179 3.960 -0.007 0.000 0.229 267 G HA3 0.223 4.179 3.960 -0.007 0.000 0.229 267 G C 0.611 175.625 174.900 0.189 0.000 1.320 267 G CA -0.091 45.091 45.100 0.137 0.000 0.891 267 G HN 1.540 nan 8.290 nan 0.000 0.573 268 G N -1.748 107.089 108.800 0.063 0.000 2.564 268 G HA2 -0.215 3.740 3.960 -0.007 0.000 0.273 268 G HA3 -0.215 3.740 3.960 -0.007 0.000 0.273 268 G C 0.933 175.854 174.900 0.034 0.000 1.242 268 G CA 1.192 46.318 45.100 0.045 0.000 0.951 268 G HN 1.739 nan 8.290 nan 0.000 0.564 269 H N 0.366 119.495 119.070 0.099 0.000 2.319 269 H HA -0.105 4.447 4.556 -0.007 0.000 0.299 269 H C 2.473 177.811 175.328 0.017 0.000 1.092 269 H CA 2.036 58.108 56.048 0.040 0.000 1.302 269 H CB -0.311 29.491 29.762 0.066 0.000 1.373 269 H HN 0.513 nan 8.280 nan 0.000 0.497 270 D N 0.716 121.294 120.400 0.296 0.000 2.220 270 D HA -0.138 4.498 4.640 -0.007 0.000 0.198 270 D C 1.877 178.278 176.300 0.168 0.000 1.001 270 D CA 1.092 55.275 54.000 0.306 0.000 0.875 270 D CB -0.340 40.670 40.800 0.351 0.000 0.921 270 D HN 0.376 nan 8.370 nan 0.000 0.454 271 A N -0.113 122.768 122.820 0.101 0.000 2.264 271 A HA -0.095 4.221 4.320 -0.007 0.000 0.207 271 A C 1.557 179.100 177.584 -0.069 0.000 1.196 271 A CA 0.746 52.804 52.037 0.036 0.000 0.778 271 A CB -0.049 18.963 19.000 0.021 0.000 0.779 271 A HN -0.014 nan 8.150 nan 0.000 0.483 272 K N -1.359 118.924 120.400 -0.195 0.000 2.355 272 K HA 0.214 4.530 4.320 -0.007 0.000 0.198 272 K C 0.056 176.409 176.600 -0.412 0.000 1.039 272 K CA 0.212 56.310 56.287 -0.316 0.000 1.075 272 K CB -0.066 32.200 32.500 -0.390 0.000 0.870 272 K HN 0.505 nan 8.250 nan 0.000 0.540 273 F N 1.056 120.924 119.950 -0.137 0.000 2.765 273 F HA 0.244 4.767 4.527 -0.007 0.000 0.302 273 F C 0.878 176.598 175.800 -0.133 0.000 1.111 273 F CA -0.412 57.421 58.000 -0.278 0.000 1.359 273 F CB -0.289 38.283 39.000 -0.713 0.000 1.097 273 F HN -0.203 nan 8.300 nan 0.000 0.577 274 I N 1.098 121.667 120.570 -0.002 0.000 2.452 274 I HA -0.048 4.118 4.170 -0.007 0.000 0.287 274 I C 0.718 176.666 176.117 -0.282 0.000 1.079 274 I CA -0.104 61.026 61.300 -0.283 0.000 1.387 274 I CB 0.124 37.983 38.000 -0.234 0.000 1.404 274 I HN 0.007 nan 8.210 nan 0.000 0.522 275 D N 5.289 125.445 120.400 -0.405 0.000 2.472 275 D HA -0.058 4.578 4.640 -0.007 0.000 0.248 275 D C 1.273 177.492 176.300 -0.136 0.000 1.174 275 D CA 0.116 54.024 54.000 -0.152 0.000 0.883 275 D CB 1.077 41.843 40.800 -0.056 0.000 1.149 275 D HN 0.715 nan 8.370 nan 0.000 0.488 276 S N 4.156 119.814 115.700 -0.069 0.000 2.359 276 S HA -0.224 4.242 4.470 -0.007 0.000 0.224 276 S C 2.192 176.769 174.600 -0.038 0.000 1.035 276 S CA 0.700 58.870 58.200 -0.049 0.000 1.018 276 S CB -0.343 62.836 63.200 -0.035 0.000 0.876 276 S HN 0.643 nan 8.310 nan 0.000 0.448 277 L N 1.167 122.367 121.223 -0.039 0.000 2.141 277 L HA -0.075 4.261 4.340 -0.007 0.000 0.209 277 L C 3.114 179.938 176.870 -0.077 0.000 1.094 277 L CA 1.207 56.019 54.840 -0.046 0.000 0.763 277 L CB -0.560 41.477 42.059 -0.036 0.000 0.908 277 L HN 0.416 nan 8.230 nan 0.000 0.437 278 Q N -0.285 119.468 119.800 -0.078 0.000 2.046 278 Q HA -0.254 4.082 4.340 -0.007 0.000 0.200 278 Q C 2.037 178.016 176.000 -0.036 0.000 0.975 278 Q CA 1.545 57.278 55.803 -0.117 0.000 0.836 278 Q CB -0.105 28.616 28.738 -0.029 0.000 0.896 278 Q HN 0.500 nan 8.270 nan 0.000 0.428 279 E N 0.950 121.196 120.200 0.076 0.000 2.021 279 E HA -0.218 4.128 4.350 -0.007 0.000 0.200 279 E C 1.397 178.137 176.600 0.233 0.000 1.015 279 E CA 1.336 57.871 56.400 0.225 0.000 0.824 279 E CB 0.089 29.831 29.700 0.070 0.000 0.762 279 E HN 0.222 nan 8.360 nan 0.000 0.454 280 N N 0.336 119.088 118.700 0.087 0.000 2.467 280 N HA -0.054 4.682 4.740 -0.007 0.000 0.184 280 N C 1.141 176.651 175.510 0.000 0.000 1.106 280 N CA 0.318 53.405 53.050 0.061 0.000 0.892 280 N CB 0.085 38.584 38.487 0.020 0.000 0.969 280 N HN 0.281 nan 8.380 nan 0.000 0.454 281 E N -0.446 119.711 120.200 -0.072 0.000 2.051 281 E HA -0.128 4.218 4.350 -0.007 0.000 0.192 281 E C 0.917 177.413 176.600 -0.174 0.000 0.991 281 E CA 0.976 57.264 56.400 -0.185 0.000 0.799 281 E CB -0.024 29.464 29.700 -0.353 0.000 0.748 281 E HN 0.246 nan 8.360 nan 0.000 0.449 282 F N 0.574 120.535 119.950 0.019 0.000 2.171 282 F HA -0.132 4.391 4.527 -0.007 0.000 0.300 282 F C 2.542 178.411 175.800 0.115 0.000 1.090 282 F CA 1.275 59.326 58.000 0.085 0.000 1.293 282 F CB -0.327 38.840 39.000 0.279 0.000 1.013 282 F HN -0.045 nan 8.300 nan 0.000 0.486 283 R N 0.171 120.788 120.500 0.196 0.000 2.075 283 R HA -0.155 4.181 4.340 -0.007 0.000 0.232 283 R C 2.188 178.436 176.300 -0.087 0.000 1.126 283 R CA 1.200 57.204 56.100 -0.161 0.000 0.963 283 R CB -0.545 29.661 30.300 -0.155 0.000 0.858 283 R HN 0.291 nan 8.270 nan 0.000 0.435 284 L N 0.006 121.204 121.223 -0.041 0.000 2.056 284 L HA -0.144 4.192 4.340 -0.007 0.000 0.207 284 L C 1.956 178.816 176.870 -0.017 0.000 1.078 284 L CA 1.645 56.462 54.840 -0.040 0.000 0.749 284 L CB -0.778 41.260 42.059 -0.035 0.000 0.901 284 L HN 0.207 nan 8.230 nan 0.000 0.433 285 Y N -0.725 119.473 120.300 -0.171 0.000 2.081 285 Y HA -0.351 4.195 4.550 -0.007 0.000 0.280 285 Y C 2.276 178.036 175.900 -0.234 0.000 1.163 285 Y CA 2.260 60.208 58.100 -0.254 0.000 1.135 285 Y CB -0.654 37.566 38.460 -0.401 0.000 0.970 285 Y HN 0.280 nan 8.280 nan 0.000 0.498 286 Y N -1.767 118.564 120.300 0.051 0.000 2.373 286 Y HA -0.188 4.358 4.550 -0.007 0.000 0.293 286 Y C 2.318 178.016 175.900 -0.337 0.000 1.129 286 Y CA 1.058 59.146 58.100 -0.021 0.000 1.226 286 Y CB -1.343 37.268 38.460 0.250 0.000 1.000 286 Y HN 0.324 nan 8.280 nan 0.000 0.549 287 Y N 1.395 121.302 120.300 -0.656 0.000 2.128 287 Y HA -0.275 4.271 4.550 -0.007 0.000 0.284 287 Y C 1.989 177.533 175.900 -0.594 0.000 1.154 287 Y CA 1.746 59.057 58.100 -1.315 0.000 1.149 287 Y CB -0.593 37.205 38.460 -1.103 0.000 0.976 287 Y HN 0.048 nan 8.280 nan 0.000 0.505 288 N N 0.183 118.617 118.700 -0.443 0.000 2.188 288 N HA -0.138 4.598 4.740 -0.007 0.000 0.184 288 N C 1.686 177.019 175.510 -0.295 0.000 1.018 288 N CA 1.152 53.964 53.050 -0.397 0.000 0.858 288 N CB -0.198 38.133 38.487 -0.260 0.000 0.989 288 N HN 0.304 nan 8.380 nan 0.000 0.426 289 K N 0.542 120.806 120.400 -0.227 0.000 2.097 289 K HA -0.048 4.268 4.320 -0.007 0.000 0.206 289 K C 1.837 178.472 176.600 0.059 0.000 1.049 289 K CA 0.698 56.949 56.287 -0.061 0.000 0.933 289 K CB -0.560 31.994 32.500 0.089 0.000 0.717 289 K HN 0.164 nan 8.250 nan 0.000 0.442 290 F N 1.790 121.611 119.950 -0.215 0.000 2.186 290 F HA -0.074 4.449 4.527 -0.007 0.000 0.299 290 F C 2.103 177.700 175.800 -0.339 0.000 1.090 290 F CA 0.948 58.784 58.000 -0.273 0.000 1.307 290 F CB -0.398 38.552 39.000 -0.084 0.000 1.019 290 F HN 0.009 nan 8.300 nan 0.000 0.489 291 K N -0.126 120.149 120.400 -0.208 0.000 2.147 291 K HA -0.159 4.157 4.320 -0.007 0.000 0.205 291 K C 1.576 178.072 176.600 -0.174 0.000 1.049 291 K CA 1.446 57.586 56.287 -0.245 0.000 0.936 291 K CB -0.255 32.023 32.500 -0.370 0.000 0.722 291 K HN 0.148 nan 8.250 nan 0.000 0.446 292 D N 0.915 121.219 120.400 -0.161 0.000 2.144 292 D HA -0.116 4.520 4.640 -0.007 0.000 0.200 292 D C 1.829 178.039 176.300 -0.149 0.000 0.978 292 D CA 0.842 54.772 54.000 -0.117 0.000 0.833 292 D CB -0.007 40.745 40.800 -0.081 0.000 0.961 292 D HN 0.060 nan 8.370 nan 0.000 0.470 293 I N 1.263 121.661 120.570 -0.286 0.000 2.252 293 I HA -0.157 4.009 4.170 -0.007 0.000 0.245 293 I C 2.479 178.410 176.117 -0.311 0.000 1.102 293 I CA 0.553 61.531 61.300 -0.538 0.000 1.385 293 I CB -1.388 35.994 38.000 -1.029 0.000 1.064 293 I HN -0.125 nan 8.210 nan 0.000 0.414 294 A N 0.113 122.813 122.820 -0.200 0.000 1.877 294 A HA -0.242 4.074 4.320 -0.007 0.000 0.216 294 A C 2.639 180.243 177.584 0.034 0.000 1.186 294 A CA 2.285 54.315 52.037 -0.011 0.000 0.620 294 A CB -0.979 18.025 19.000 0.007 0.000 0.822 294 A HN 0.423 nan 8.150 nan 0.000 0.443 295 S N -1.011 114.675 115.700 -0.024 0.000 2.359 295 S HA -0.174 4.292 4.470 -0.007 0.000 0.224 295 S C 2.077 176.684 174.600 0.011 0.000 1.035 295 S CA 2.366 60.559 58.200 -0.011 0.000 1.018 295 S CB -0.695 62.486 63.200 -0.031 0.000 0.876 295 S HN 0.611 nan 8.310 nan 0.000 0.448 296 T N 2.526 117.086 114.554 0.010 0.000 2.788 296 T HA 0.002 4.348 4.350 -0.007 0.000 0.268 296 T C 1.725 176.491 174.700 0.109 0.000 1.044 296 T CA 1.481 63.622 62.100 0.068 0.000 1.139 296 T CB -0.390 68.541 68.868 0.106 0.000 0.867 296 T HN 0.315 nan 8.240 nan 0.000 0.454 297 L N 1.070 122.372 121.223 0.132 0.000 2.046 297 L HA -0.108 4.228 4.340 -0.007 0.000 0.208 297 L C 2.553 179.451 176.870 0.047 0.000 1.077 297 L CA 0.988 55.937 54.840 0.182 0.000 0.747 297 L CB -0.515 41.761 42.059 0.362 0.000 0.896 297 L HN 0.197 nan 8.230 nan 0.000 0.432 298 N N 0.132 118.834 118.700 0.004 0.000 2.166 298 N HA -0.168 4.568 4.740 -0.007 0.000 0.186 298 N C 1.776 177.262 175.510 -0.040 0.000 1.019 298 N CA 1.138 54.144 53.050 -0.075 0.000 0.856 298 N CB -0.137 38.319 38.487 -0.051 0.000 0.993 298 N HN 0.183 nan 8.380 nan 0.000 0.426 299 K N 0.934 121.333 120.400 -0.001 0.000 2.288 299 K HA 0.156 4.471 4.320 -0.007 0.000 0.201 299 K C 0.371 176.981 176.600 0.016 0.000 1.048 299 K CA 0.060 56.352 56.287 0.008 0.000 0.956 299 K CB -0.107 32.406 32.500 0.022 0.000 0.746 299 K HN 0.134 nan 8.250 nan 0.000 0.461 300 A N 1.424 124.260 122.820 0.026 0.000 2.522 300 A HA 0.013 4.329 4.320 -0.007 0.000 0.256 300 A C 0.565 178.160 177.584 0.017 0.000 1.086 300 A CA 0.328 52.388 52.037 0.037 0.000 0.763 300 A CB 0.219 19.255 19.000 0.061 0.000 1.024 300 A HN 0.035 nan 8.150 nan 0.000 0.502 301 K N 1.042 121.456 120.400 0.023 0.000 2.370 301 K HA 0.124 4.439 4.320 -0.007 0.000 0.194 301 K C 0.616 177.232 176.600 0.027 0.000 1.070 301 K CA 1.108 57.405 56.287 0.017 0.000 0.998 301 K CB 0.286 32.794 32.500 0.013 0.000 0.911 301 K HN 0.852 nan 8.250 nan 0.000 0.533 302 S N -0.371 115.354 115.700 0.041 0.000 2.651 302 S HA 0.704 5.170 4.470 -0.007 0.000 0.279 302 S C -0.851 173.796 174.600 0.078 0.000 1.148 302 S CA -0.862 57.369 58.200 0.052 0.000 0.837 302 S CB 2.045 65.273 63.200 0.046 0.000 1.138 302 S HN 0.088 nan 8.310 nan 0.000 0.478 303 I N 1.058 121.685 120.570 0.096 0.000 2.722 303 I HA 0.660 4.826 4.170 -0.007 0.000 0.295 303 I C -1.727 174.486 176.117 0.160 0.000 1.161 303 I CA -0.985 60.408 61.300 0.156 0.000 1.032 303 I CB 2.045 40.141 38.000 0.159 0.000 1.244 303 I HN 0.650 nan 8.210 nan 0.000 0.421 304 V N 6.365 126.398 119.914 0.198 0.000 2.483 304 V HA 0.994 5.110 4.120 -0.007 0.000 0.295 304 V C 0.381 176.557 176.094 0.136 0.000 1.035 304 V CA 0.449 62.820 62.300 0.118 0.000 0.896 304 V CB 1.086 32.937 31.823 0.048 0.000 0.986 304 V HN 1.083 nan 8.190 nan 0.000 0.447 308 A N 2.034 124.867 122.820 0.022 0.000 2.246 308 A HA 0.824 5.139 4.320 -0.007 0.000 0.291 308 A C 0.794 178.387 177.584 0.016 0.000 1.103 308 A CA 0.188 52.197 52.037 -0.047 0.000 0.844 308 A CB 0.383 19.346 19.000 -0.063 0.000 1.136 308 A HN 1.605 nan 8.150 nan 0.000 0.500 309 S N -0.623 115.089 115.700 0.021 0.000 2.600 309 S HA 0.205 4.671 4.470 -0.007 0.000 0.265 309 S C 1.052 175.694 174.600 0.069 0.000 1.325 309 S CA 0.110 58.340 58.200 0.050 0.000 1.002 309 S CB 0.422 63.651 63.200 0.049 0.000 0.921 309 S HN 1.149 nan 8.310 nan 0.000 0.554 310 L N 0.991 122.245 121.223 0.053 0.000 1.989 310 L HA -0.130 4.206 4.340 -0.007 0.000 0.211 310 L C 2.813 179.711 176.870 0.048 0.000 1.071 310 L CA 2.068 56.934 54.840 0.044 0.000 0.749 310 L CB -1.048 41.035 42.059 0.041 0.000 0.890 310 L HN 0.923 nan 8.230 nan 0.000 0.431 311 Q N -1.309 118.525 119.800 0.058 0.000 2.135 311 Q HA -0.297 4.039 4.340 -0.007 0.000 0.204 311 Q C 2.281 178.335 176.000 0.091 0.000 0.981 311 Q CA 2.296 58.139 55.803 0.067 0.000 0.856 311 Q CB -0.563 28.210 28.738 0.059 0.000 0.902 311 Q HN 0.722 nan 8.270 nan 0.000 0.425 312 Y N -0.020 120.262 120.300 -0.031 0.000 2.181 312 Y HA -0.189 4.357 4.550 -0.007 0.000 0.288 312 Y C 2.120 177.939 175.900 -0.136 0.000 1.146 312 Y CA 1.614 59.672 58.100 -0.069 0.000 1.164 312 Y CB -0.117 38.291 38.460 -0.086 0.000 0.982 312 Y HN 0.055 nan 8.280 nan 0.000 0.515 313 M N 0.298 119.768 119.600 -0.216 0.000 2.200 313 M HA -0.169 4.306 4.480 -0.007 0.000 0.265 313 M C 1.993 178.148 176.300 -0.242 0.000 1.066 313 M CA 1.590 56.621 55.300 -0.448 0.000 1.127 313 M CB -0.804 31.506 32.600 -0.482 0.000 1.379 313 M HN 0.250 nan 8.290 nan 0.000 0.420 314 K N 0.198 120.611 120.400 0.022 0.000 2.074 314 K HA -0.190 4.126 4.320 -0.007 0.000 0.209 314 K C 1.709 178.440 176.600 0.217 0.000 1.048 314 K CA 1.723 58.182 56.287 0.287 0.000 0.926 314 K CB -0.305 32.379 32.500 0.306 0.000 0.713 314 K HN 0.425 nan 8.250 nan 0.000 0.444 315 N N 0.009 118.712 118.700 0.004 0.000 2.120 315 N HA -0.142 4.594 4.740 -0.007 0.000 0.188 315 N C 1.653 176.976 175.510 -0.312 0.000 1.024 315 N CA 0.889 53.864 53.050 -0.126 0.000 0.852 315 N CB 0.050 38.448 38.487 -0.149 0.000 1.003 315 N HN -0.092 nan 8.380 nan 0.000 0.424 316 V N 0.317 119.890 119.914 -0.568 0.000 2.324 316 V HA -0.253 3.862 4.120 -0.007 0.000 0.250 316 V C 1.421 177.156 176.094 -0.599 0.000 1.060 316 V CA 1.691 63.557 62.300 -0.723 0.000 1.042 316 V CB -0.569 30.604 31.823 -1.083 0.000 0.650 316 V HN 0.288 nan 8.190 nan 0.000 0.450 317 F N 0.065 119.947 119.950 -0.113 0.000 2.473 317 F HA 0.084 4.607 4.527 -0.007 0.000 0.294 317 F C 2.234 178.030 175.800 -0.007 0.000 1.103 317 F CA 1.032 59.047 58.000 0.025 0.000 1.442 317 F CB -0.620 38.531 39.000 0.251 0.000 1.097 317 F HN 0.074 nan 8.300 nan 0.000 0.547 318 K N 0.827 121.181 120.400 -0.077 0.000 2.063 318 K HA -0.268 4.048 4.320 -0.007 0.000 0.208 318 K C 2.035 178.547 176.600 -0.148 0.000 1.048 318 K CA 1.989 58.072 56.287 -0.340 0.000 0.928 318 K CB -0.129 31.963 32.500 -0.680 0.000 0.713 318 K HN 0.099 nan 8.250 nan 0.000 0.442 319 E N 0.939 121.057 120.200 -0.137 0.000 2.047 319 E HA -0.176 4.170 4.350 -0.007 0.000 0.191 319 E C 1.905 178.475 176.600 -0.049 0.000 0.987 319 E CA 1.579 57.924 56.400 -0.093 0.000 0.799 319 E CB -0.034 29.588 29.700 -0.130 0.000 0.752 319 E HN 0.349 nan 8.360 nan 0.000 0.449 320 K N -0.909 119.430 120.400 -0.102 0.000 2.009 320 K HA -0.186 4.129 4.320 -0.007 0.000 0.210 320 K C 1.268 177.819 176.600 -0.083 0.000 1.049 320 K CA 1.647 57.834 56.287 -0.166 0.000 0.929 320 K CB -0.267 31.965 32.500 -0.447 0.000 0.714 320 K HN 0.219 nan 8.250 nan 0.000 0.440 321 Y N 0.556 120.917 120.300 0.101 0.000 2.466 321 Y HA 0.290 4.836 4.550 -0.007 0.000 0.272 321 Y C -0.023 175.965 175.900 0.147 0.000 1.169 321 Y CA 0.011 58.169 58.100 0.096 0.000 1.285 321 Y CB 0.162 38.540 38.460 -0.135 0.000 1.078 321 Y HN 0.027 nan 8.280 nan 0.000 0.523 322 L N 0.126 121.460 121.223 0.185 0.000 3.597 322 L HA -0.283 4.052 4.340 -0.007 0.000 0.440 322 L C -0.640 176.299 176.870 0.116 0.000 1.277 322 L CA 0.041 54.959 54.840 0.130 0.000 0.852 322 L CB -1.929 40.226 42.059 0.159 0.000 1.708 322 L HN 0.187 nan 8.230 nan 0.000 0.885 323 L N -0.401 120.841 121.223 0.033 0.000 2.417 323 L HA 0.311 4.647 4.340 -0.007 0.000 0.268 323 L C 1.092 177.939 176.870 -0.039 0.000 1.158 323 L CA 0.104 54.932 54.840 -0.020 0.000 0.819 323 L CB 1.316 43.261 42.059 -0.189 0.000 1.112 323 L HN 0.147 nan 8.230 nan 0.000 0.458 324 S N 1.182 116.905 115.700 0.039 0.000 2.585 324 S HA 0.271 4.737 4.470 -0.007 0.000 0.277 324 S C -0.340 174.344 174.600 0.139 0.000 1.241 324 S CA -0.577 57.666 58.200 0.072 0.000 1.041 324 S CB 1.383 64.637 63.200 0.090 0.000 0.987 324 S HN 0.537 nan 8.310 nan 0.000 0.512 325 E N 1.864 122.164 120.200 0.168 0.000 2.224 325 E HA 0.293 4.639 4.350 -0.007 0.000 0.265 325 E C -1.194 175.507 176.600 0.168 0.000 0.878 325 E CA -0.793 55.782 56.400 0.292 0.000 0.759 325 E CB 0.882 30.802 29.700 0.367 0.000 1.164 325 E HN 0.678 nan 8.360 nan 0.000 0.414 326 D N 2.059 122.541 120.400 0.137 0.000 2.451 326 D HA 0.016 4.652 4.640 -0.007 0.000 0.259 326 D C 1.225 177.563 176.300 0.063 0.000 1.201 326 D CA 0.057 54.106 54.000 0.082 0.000 1.028 326 D CB 0.542 41.379 40.800 0.062 0.000 1.095 326 D HN 0.455 nan 8.370 nan 0.000 0.539 327 T N -3.167 111.414 114.554 0.044 0.000 2.833 327 T HA -0.182 4.164 4.350 -0.007 0.000 0.269 327 T C 1.919 176.633 174.700 0.024 0.000 1.054 327 T CA 1.516 63.637 62.100 0.034 0.000 1.135 327 T CB -0.617 68.267 68.868 0.027 0.000 0.869 327 T HN 0.305 nan 8.240 nan 0.000 0.466 328 S N 0.502 116.212 115.700 0.016 0.000 2.402 328 S HA 0.242 4.708 4.470 -0.007 0.000 0.229 328 S C 1.796 176.385 174.600 -0.018 0.000 1.021 328 S CA 1.348 59.547 58.200 -0.002 0.000 0.974 328 S CB -0.886 62.309 63.200 -0.007 0.000 0.800 328 S HN 1.174 nan 8.310 nan 0.000 0.484 329 G N 0.549 109.343 108.800 -0.011 0.000 2.168 329 G HA2 -0.182 3.774 3.960 -0.007 0.000 0.197 329 G HA3 -0.182 3.774 3.960 -0.007 0.000 0.197 329 G C 0.007 174.801 174.900 -0.176 0.000 0.997 329 G CA 0.033 45.099 45.100 -0.057 0.000 0.658 329 G HN 0.535 nan 8.290 nan 0.000 0.513 330 K N 0.546 120.896 120.400 -0.084 0.000 2.368 330 K HA 0.470 4.786 4.320 -0.007 0.000 0.282 330 K C -0.202 176.451 176.600 0.088 0.000 1.035 330 K CA -0.389 55.849 56.287 -0.081 0.000 0.973 330 K CB 0.051 32.543 32.500 -0.014 0.000 0.957 330 K HN -0.046 nan 8.250 nan 0.000 0.474 331 F N 1.135 121.098 119.950 0.021 0.000 2.377 331 F HA 0.358 4.882 4.527 -0.006 0.000 0.328 331 F C 0.845 176.653 175.800 0.014 0.000 1.094 331 F CA -0.724 57.291 58.000 0.026 0.000 1.093 331 F CB 1.652 40.670 39.000 0.031 0.000 1.214 331 F HN 0.392 nan 8.300 nan 0.000 0.518 332 S N 0.422 116.252 115.700 0.218 0.000 2.550 332 S HA 0.650 5.116 4.470 -0.007 0.000 0.270 332 S C -1.654 173.001 174.600 0.091 0.000 1.145 332 S CA -0.663 57.604 58.200 0.111 0.000 0.852 332 S CB 1.338 64.596 63.200 0.096 0.000 1.119 332 S HN 0.260 nan 8.310 nan 0.000 0.465 333 V N 3.210 123.157 119.914 0.056 0.000 2.461 333 V HA 0.302 4.418 4.120 -0.007 0.000 0.275 333 V C 0.110 176.304 176.094 0.167 0.000 1.047 333 V CA -0.436 61.929 62.300 0.109 0.000 0.955 333 V CB 1.110 32.936 31.823 0.006 0.000 0.988 333 V HN 0.907 nan 8.190 nan 0.000 0.471 334 D N 3.611 124.136 120.400 0.209 0.000 2.295 334 D HA 0.212 4.848 4.640 -0.007 0.000 0.248 334 D C 1.134 177.596 176.300 0.270 0.000 1.154 334 D CA -0.291 53.828 54.000 0.199 0.000 0.857 334 D CB 0.910 41.802 40.800 0.153 0.000 1.117 334 D HN 0.470 nan 8.370 nan 0.000 0.468 335 K N 2.367 122.906 120.400 0.231 0.000 2.052 335 K HA -0.221 4.095 4.320 -0.007 0.000 0.215 335 K C 1.688 178.367 176.600 0.131 0.000 1.053 335 K CA 1.452 57.818 56.287 0.132 0.000 0.934 335 K CB -0.076 32.429 32.500 0.009 0.000 0.717 335 K HN 0.569 nan 8.250 nan 0.000 0.450 336 L N 0.613 121.898 121.223 0.102 0.000 2.027 336 L HA -0.186 4.150 4.340 -0.007 0.000 0.206 336 L C 2.362 179.290 176.870 0.096 0.000 1.074 336 L CA 1.318 56.202 54.840 0.074 0.000 0.745 336 L CB -0.328 41.760 42.059 0.049 0.000 0.898 336 L HN 0.134 nan 8.230 nan 0.000 0.433 337 K N -0.514 119.967 120.400 0.134 0.000 2.097 337 K HA -0.196 4.120 4.320 -0.007 0.000 0.206 337 K C 2.091 178.807 176.600 0.193 0.000 1.049 337 K CA 1.494 57.866 56.287 0.142 0.000 0.933 337 K CB -0.257 32.337 32.500 0.157 0.000 0.717 337 K HN 0.084 nan 8.250 nan 0.000 0.442 338 F N 2.812 122.851 119.950 0.147 0.000 2.075 338 F HA -0.243 4.280 4.527 -0.006 0.000 0.297 338 F C 1.790 177.640 175.800 0.083 0.000 1.113 338 F CA 1.656 59.752 58.000 0.160 0.000 1.218 338 F CB -0.192 38.934 39.000 0.210 0.000 0.984 338 F HN 0.013 nan 8.300 nan 0.000 0.472 339 D N 0.460 120.919 120.400 0.100 0.000 2.158 339 D HA -0.232 4.404 4.640 -0.007 0.000 0.197 339 D C 2.196 178.442 176.300 -0.089 0.000 0.995 339 D CA 1.422 55.411 54.000 -0.019 0.000 0.846 339 D CB -0.361 40.453 40.800 0.023 0.000 0.941 339 D HN 0.359 nan 8.370 nan 0.000 0.456 340 K N 0.088 120.452 120.400 -0.060 0.000 1.984 340 K HA -0.142 4.174 4.320 -0.007 0.000 0.209 340 K C 2.166 178.677 176.600 -0.148 0.000 1.046 340 K CA 0.651 56.887 56.287 -0.085 0.000 0.934 340 K CB -0.232 32.245 32.500 -0.037 0.000 0.717 340 K HN -0.010 nan 8.250 nan 0.000 0.438 341 L N 0.491 121.630 121.223 -0.140 0.000 2.046 341 L HA -0.172 4.164 4.340 -0.007 0.000 0.208 341 L C 2.120 178.814 176.870 -0.293 0.000 1.077 341 L CA 1.699 56.426 54.840 -0.188 0.000 0.747 341 L CB -0.743 41.281 42.059 -0.059 0.000 0.896 341 L HN 0.277 nan 8.230 nan 0.000 0.432 342 Y N 0.287 120.254 120.300 -0.554 0.000 2.163 342 Y HA -0.250 4.295 4.550 -0.007 0.000 0.288 342 Y C 2.736 178.421 175.900 -0.358 0.000 1.136 342 Y CA 2.319 60.072 58.100 -0.579 0.000 1.147 342 Y CB -0.132 37.753 38.460 -0.958 0.000 0.987 342 Y HN 0.208 nan 8.280 nan 0.000 0.509 343 K N -0.490 119.787 120.400 -0.205 0.000 2.026 343 K HA -0.264 4.052 4.320 -0.007 0.000 0.208 343 K C 2.147 178.538 176.600 -0.347 0.000 1.048 343 K CA 1.770 57.925 56.287 -0.220 0.000 0.929 343 K CB -0.278 32.140 32.500 -0.136 0.000 0.713 343 K HN 0.278 nan 8.250 nan 0.000 0.439 344 M N 1.210 120.566 119.600 -0.407 0.000 2.088 344 M HA -0.192 4.284 4.480 -0.007 0.000 0.256 344 M C 1.846 177.618 176.300 -0.880 0.000 1.071 344 M CA 1.688 56.585 55.300 -0.671 0.000 1.097 344 M CB -0.336 31.903 32.600 -0.602 0.000 1.315 344 M HN 0.191 nan 8.290 nan 0.000 0.406 345 L N -1.544 119.341 121.223 -0.562 0.000 2.141 345 L HA -0.163 4.173 4.340 -0.007 0.000 0.209 345 L C 2.182 178.967 176.870 -0.141 0.000 1.094 345 L CA 1.691 56.365 54.840 -0.277 0.000 0.763 345 L CB -0.942 40.992 42.059 -0.208 0.000 0.908 345 L HN 0.538 nan 8.230 nan 0.000 0.437 346 T N -5.302 109.046 114.554 -0.344 0.000 3.018 346 T HA 0.088 4.434 4.350 -0.007 0.000 0.246 346 T C 1.494 176.084 174.700 -0.183 0.000 1.026 346 T CA 0.056 61.965 62.100 -0.318 0.000 1.081 346 T CB 0.249 68.752 68.868 -0.608 0.000 0.970 346 T HN 0.264 nan 8.240 nan 0.000 0.475 347 E N 0.208 120.282 120.200 -0.210 0.000 2.364 347 E HA 0.244 4.589 4.350 -0.007 0.000 0.203 347 E C 1.577 178.092 176.600 -0.142 0.000 0.888 347 E CA -0.072 56.240 56.400 -0.146 0.000 0.989 347 E CB 0.453 30.070 29.700 -0.137 0.000 0.985 347 E HN 0.286 nan 8.360 nan 0.000 0.499 348 I N 0.537 120.968 120.570 -0.232 0.000 2.429 348 I HA -0.067 4.099 4.170 -0.007 0.000 0.247 348 I C 0.598 176.644 176.117 -0.118 0.000 1.099 348 I CA 0.804 61.964 61.300 -0.233 0.000 1.422 348 I CB -0.674 37.104 38.000 -0.369 0.000 1.112 348 I HN 0.008 nan 8.210 nan 0.000 0.430 349 Y N 3.628 123.854 120.300 -0.124 0.000 2.620 349 Y HA 0.335 4.880 4.550 -0.008 0.000 0.352 349 Y C 1.026 176.913 175.900 -0.022 0.000 1.140 349 Y CA -1.161 56.893 58.100 -0.076 0.000 1.529 349 Y CB -0.977 37.454 38.460 -0.048 0.000 1.321 349 Y HN 0.119 nan 8.280 nan 0.000 0.501 350 T N -2.264 112.373 114.554 0.139 0.000 2.896 350 T HA 0.305 4.651 4.350 -0.007 0.000 0.297 350 T C 0.902 175.685 174.700 0.139 0.000 1.108 350 T CA -0.959 61.192 62.100 0.084 0.000 1.004 350 T CB 2.210 71.088 68.868 0.017 0.000 1.159 350 T HN 0.495 nan 8.240 nan 0.000 0.499 351 E N 0.499 120.719 120.200 0.033 0.000 2.070 351 E HA -0.277 4.068 4.350 -0.007 0.000 0.197 351 E C 1.327 177.878 176.600 -0.082 0.000 1.004 351 E CA 2.038 58.436 56.400 -0.004 0.000 0.805 351 E CB -0.192 29.431 29.700 -0.129 0.000 0.744 351 E HN 0.825 nan 8.360 nan 0.000 0.451 352 D N -0.250 120.010 120.400 -0.233 0.000 2.149 352 D HA -0.165 4.470 4.640 -0.007 0.000 0.198 352 D C 1.702 177.975 176.300 -0.044 0.000 0.990 352 D CA 1.274 55.170 54.000 -0.173 0.000 0.839 352 D CB -0.052 40.667 40.800 -0.135 0.000 0.948 352 D HN 0.132 nan 8.370 nan 0.000 0.460 353 N N -0.866 117.820 118.700 -0.023 0.000 2.250 353 N HA -0.080 4.656 4.740 -0.007 0.000 0.181 353 N C 1.512 177.000 175.510 -0.036 0.000 1.017 353 N CA 0.402 53.436 53.050 -0.026 0.000 0.866 353 N CB -0.361 38.083 38.487 -0.073 0.000 0.985 353 N HN 0.240 nan 8.380 nan 0.000 0.429 354 F N 1.034 120.950 119.950 -0.057 0.000 2.161 354 F HA -0.127 4.396 4.527 -0.006 0.000 0.300 354 F C 2.340 178.119 175.800 -0.036 0.000 1.089 354 F CA 0.689 58.594 58.000 -0.159 0.000 1.282 354 F CB -0.569 38.342 39.000 -0.148 0.000 1.010 354 F HN -0.175 nan 8.300 nan 0.000 0.485 355 V N 0.025 120.069 119.914 0.216 0.000 2.332 355 V HA -0.331 3.785 4.120 -0.007 0.000 0.248 355 V C 2.262 178.441 176.094 0.142 0.000 1.055 355 V CA 1.892 64.311 62.300 0.200 0.000 1.038 355 V CB -0.615 31.246 31.823 0.064 0.000 0.651 355 V HN 0.294 nan 8.190 nan 0.000 0.450 356 K N -0.836 119.602 120.400 0.064 0.000 2.057 356 K HA -0.163 4.152 4.320 -0.007 0.000 0.207 356 K C 2.074 178.633 176.600 -0.069 0.000 1.049 356 K CA 1.787 58.063 56.287 -0.017 0.000 0.931 356 K CB -0.335 32.116 32.500 -0.082 0.000 0.714 356 K HN 0.373 nan 8.250 nan 0.000 0.440 357 F N -0.113 119.732 119.950 -0.175 0.000 2.146 357 F HA -0.121 4.402 4.527 -0.007 0.000 0.298 357 F C 1.954 177.679 175.800 -0.126 0.000 1.096 357 F CA 1.163 59.022 58.000 -0.236 0.000 1.275 357 F CB -0.227 38.491 39.000 -0.470 0.000 1.008 357 F HN -0.078 nan 8.300 nan 0.000 0.480 358 F N 0.322 120.397 119.950 0.208 0.000 2.365 358 F HA -0.038 4.484 4.527 -0.007 0.000 0.300 358 F C 1.152 177.022 175.800 0.115 0.000 1.090 358 F CA 0.539 58.622 58.000 0.138 0.000 1.408 358 F CB -0.956 38.123 39.000 0.132 0.000 1.060 358 F HN -0.139 nan 8.300 nan 0.000 0.534 359 K N 0.080 120.645 120.400 0.276 0.000 3.150 359 K HA -0.139 4.177 4.320 -0.007 0.000 0.267 359 K C -0.390 176.429 176.600 0.365 0.000 1.028 359 K CA 0.501 56.936 56.287 0.247 0.000 0.753 359 K CB -2.173 30.431 32.500 0.173 0.000 1.288 359 K HN 0.247 nan 8.250 nan 0.000 0.473 360 V N -2.810 117.286 119.914 0.304 0.000 3.177 360 V HA 0.705 4.821 4.120 -0.007 0.000 0.319 360 V C 0.195 176.196 176.094 -0.155 0.000 1.125 360 V CA -1.376 61.062 62.300 0.230 0.000 1.029 360 V CB 1.757 33.688 31.823 0.181 0.000 1.119 360 V HN 0.150 nan 8.190 nan 0.000 0.452 361 L N 2.233 123.119 121.223 -0.563 0.000 2.357 361 L HA 0.713 5.049 4.340 -0.007 0.000 0.273 361 L C -0.343 176.396 176.870 -0.217 0.000 1.080 361 L CA 0.493 54.894 54.840 -0.731 0.000 0.803 361 L CB 1.099 42.455 42.059 -1.173 0.000 1.174 361 L HN 1.058 nan 8.230 nan 0.000 0.443 362 N N 0.569 119.072 118.700 -0.329 0.000 2.708 362 N HA 0.448 5.184 4.740 -0.007 0.000 0.257 362 N C -1.499 173.457 175.510 -0.922 0.000 1.373 362 N CA -0.818 51.872 53.050 -0.601 0.000 0.843 362 N CB 1.658 39.994 38.487 -0.252 0.000 1.503 362 N HN 0.580 nan 8.380 nan 0.000 0.504 363 R N 0.921 120.723 120.500 -1.164 0.000 2.738 363 R HA 0.265 4.600 4.340 -0.007 0.000 0.268 363 R C 0.001 176.304 176.300 0.005 0.000 1.062 363 R CA -0.188 55.598 56.100 -0.524 0.000 1.158 363 R CB 0.476 30.631 30.300 -0.243 0.000 1.046 363 R HN 0.417 nan 8.270 nan 0.000 0.493 364 K N 0.363 120.811 120.400 0.081 0.000 2.314 364 K HA 0.047 4.362 4.320 -0.007 0.000 0.198 364 K C 0.449 177.248 176.600 0.331 0.000 1.045 364 K CA 0.948 57.355 56.287 0.200 0.000 0.988 364 K CB 0.302 32.865 32.500 0.105 0.000 0.783 364 K HN 0.881 nan 8.250 nan 0.000 0.484 365 T N -3.418 111.217 114.554 0.134 0.000 2.909 365 T HA 0.248 4.594 4.350 -0.007 0.000 0.299 365 T C 0.669 175.066 174.700 -0.506 0.000 1.073 365 T CA -0.861 61.189 62.100 -0.082 0.000 0.999 365 T CB 1.283 70.164 68.868 0.021 0.000 1.098 365 T HN 0.076 nan 8.240 nan 0.000 0.477 366 Y N 1.886 121.569 120.300 -1.029 0.000 2.151 366 Y HA -0.061 4.484 4.550 -0.007 0.000 0.284 366 Y C 1.659 177.451 175.900 -0.179 0.000 1.166 366 Y CA 1.510 59.054 58.100 -0.926 0.000 1.163 366 Y CB -0.209 37.957 38.460 -0.490 0.000 0.974 366 Y HN 0.619 nan 8.280 nan 0.000 0.511 367 L N 0.246 121.404 121.223 -0.108 0.000 2.558 367 L HA -0.022 4.314 4.340 -0.007 0.000 0.225 367 L C 0.767 177.454 176.870 -0.305 0.000 1.128 367 L CA 0.220 54.976 54.840 -0.140 0.000 0.868 367 L CB -0.331 41.690 42.059 -0.064 0.000 1.006 367 L HN 0.134 nan 8.230 nan 0.000 0.454 368 N N 1.277 119.898 118.700 -0.132 0.000 3.259 368 N HA 0.027 4.763 4.740 -0.007 0.000 0.308 368 N C -0.550 175.004 175.510 0.073 0.000 1.334 368 N CA -0.345 52.652 53.050 -0.088 0.000 1.202 368 N CB -0.367 38.116 38.487 -0.006 0.000 1.485 368 N HN 0.065 nan 8.380 nan 0.000 0.549 369 F N -1.089 118.896 119.950 0.060 0.000 2.397 369 F HA 0.530 5.053 4.527 -0.007 0.000 0.331 369 F C 0.568 176.445 175.800 0.128 0.000 1.090 369 F CA -1.668 56.453 58.000 0.201 0.000 1.065 369 F CB 0.148 39.302 39.000 0.257 0.000 1.184 369 F HN -0.118 nan 8.300 nan 0.000 0.499 370 D N 0.983 121.515 120.400 0.219 0.000 2.438 370 D HA -0.037 4.599 4.640 -0.007 0.000 0.230 370 D C -0.054 176.453 176.300 0.345 0.000 1.248 370 D CA 0.528 54.663 54.000 0.226 0.000 0.883 370 D CB 0.343 41.258 40.800 0.192 0.000 1.233 370 D HN 0.686 nan 8.370 nan 0.000 0.500 371 K N -0.552 119.951 120.400 0.171 0.000 3.257 371 K HA 0.482 4.798 4.320 -0.007 0.000 0.196 371 K C -1.439 175.175 176.600 0.023 0.000 1.089 371 K CA -0.229 56.123 56.287 0.109 0.000 0.959 371 K CB 0.828 33.350 32.500 0.037 0.000 0.719 371 K HN 0.454 nan 8.250 nan 0.000 0.446 372 A N 0.684 123.509 122.820 0.008 0.000 2.459 372 A HA 0.656 4.972 4.320 -0.007 0.000 0.296 372 A C -1.149 176.267 177.584 -0.280 0.000 1.039 372 A CA -0.526 51.391 52.037 -0.200 0.000 0.698 372 A CB 1.561 20.446 19.000 -0.191 0.000 1.261 372 A HN -0.006 nan 8.150 nan 0.000 0.405 373 V N 1.875 121.496 119.914 -0.488 0.000 2.735 373 V HA 0.739 4.855 4.120 -0.007 0.000 0.310 373 V C -1.079 174.646 176.094 -0.616 0.000 1.061 373 V CA -0.460 61.621 62.300 -0.366 0.000 0.913 373 V CB 1.585 33.236 31.823 -0.287 0.000 1.005 373 V HN 0.752 nan 8.190 nan 0.000 0.428 374 F N 1.724 121.694 119.950 0.033 0.000 2.563 374 F HA 0.650 5.173 4.527 -0.006 0.000 0.316 374 F C -0.006 175.820 175.800 0.044 0.000 1.076 374 F CA -1.030 56.998 58.000 0.046 0.000 0.921 374 F CB 1.976 41.056 39.000 0.134 0.000 1.209 374 F HN 0.273 nan 8.300 nan 0.000 0.462 375 K N 3.656 124.120 120.400 0.106 0.000 2.234 375 K HA 0.639 4.955 4.320 -0.007 0.000 0.282 375 K C -0.881 175.659 176.600 -0.099 0.000 1.039 375 K CA -0.197 55.978 56.287 -0.186 0.000 0.928 375 K CB 0.380 32.748 32.500 -0.220 0.000 1.039 375 K HN 0.642 nan 8.250 nan 0.000 0.470 376 I N -0.204 120.253 120.570 -0.189 0.000 3.108 376 I HA 0.639 4.804 4.170 -0.007 0.000 0.312 376 I C -1.056 174.962 176.117 -0.165 0.000 1.095 376 I CA -1.088 60.128 61.300 -0.140 0.000 1.000 376 I CB 2.406 40.409 38.000 0.004 0.000 1.229 376 I HN 0.435 nan 8.210 nan 0.000 0.454 377 N N 2.530 121.156 118.700 -0.123 0.000 2.581 377 N HA 0.375 5.111 4.740 -0.007 0.000 0.279 377 N C -0.616 174.827 175.510 -0.112 0.000 1.124 377 N CA -0.421 52.560 53.050 -0.114 0.000 0.833 377 N CB 1.598 40.033 38.487 -0.086 0.000 1.338 377 N HN 0.765 nan 8.380 nan 0.000 0.533 378 I N 3.030 123.482 120.570 -0.197 0.000 3.419 378 I HA 0.068 4.234 4.170 -0.007 0.000 0.286 378 I C 1.732 177.752 176.117 -0.162 0.000 1.268 378 I CA 0.476 61.573 61.300 -0.337 0.000 1.414 378 I CB 0.265 37.852 38.000 -0.688 0.000 1.074 378 I HN 0.417 nan 8.210 nan 0.000 0.457 379 V N 1.612 121.466 119.914 -0.100 0.000 2.307 379 V HA -0.058 4.057 4.120 -0.007 0.000 0.245 379 V C -1.537 174.553 176.094 -0.007 0.000 1.045 379 V CA 1.006 63.280 62.300 -0.042 0.000 1.024 379 V CB -1.525 30.280 31.823 -0.031 0.000 0.651 379 V HN 0.240 nan 8.190 nan 0.000 0.449 380 P HA 0.011 nan 4.420 nan 0.000 0.267 380 P C 0.587 177.902 177.300 0.025 0.000 1.205 380 P CA 0.449 63.554 63.100 0.008 0.000 0.765 380 P CB 0.351 32.052 31.700 0.002 0.000 0.828 381 K N 3.498 123.913 120.400 0.025 0.000 2.280 381 K HA -0.112 4.204 4.320 -0.007 0.000 0.202 381 K C 1.267 177.881 176.600 0.023 0.000 1.047 381 K CA 1.482 57.786 56.287 0.028 0.000 0.942 381 K CB -0.293 32.221 32.500 0.023 0.000 0.739 381 K HN 0.335 nan 8.250 nan 0.000 0.457 382 V N -1.056 118.870 119.914 0.021 0.000 2.970 382 V HA -0.074 4.042 4.120 -0.007 0.000 0.260 382 V C 1.127 177.241 176.094 0.035 0.000 1.100 382 V CA 1.392 63.705 62.300 0.021 0.000 1.122 382 V CB -0.503 31.329 31.823 0.014 0.000 0.721 382 V HN 0.238 nan 8.190 nan 0.000 0.483 383 N N -1.161 117.567 118.700 0.046 0.000 2.482 383 N HA 0.200 4.936 4.740 -0.007 0.000 0.179 383 N C -0.198 175.389 175.510 0.130 0.000 1.039 383 N CA 0.665 53.766 53.050 0.084 0.000 0.884 383 N CB 0.432 38.954 38.487 0.057 0.000 1.113 383 N HN 0.716 nan 8.380 nan 0.000 0.440 384 Y N -0.066 120.161 120.300 -0.121 0.000 2.480 384 Y HA 0.384 4.930 4.550 -0.006 0.000 0.329 384 Y C -1.165 174.638 175.900 -0.161 0.000 1.127 384 Y CA -0.981 56.962 58.100 -0.262 0.000 1.037 384 Y CB 1.155 39.317 38.460 -0.496 0.000 1.320 384 Y HN -0.036 nan 8.280 nan 0.000 0.446 385 T N 2.311 116.616 114.554 -0.416 0.000 2.916 385 T HA 0.454 4.800 4.350 -0.007 0.000 0.292 385 T C 0.757 175.283 174.700 -0.291 0.000 1.064 385 T CA -0.723 61.259 62.100 -0.195 0.000 1.011 385 T CB 1.541 70.360 68.868 -0.081 0.000 1.152 385 T HN 0.659 nan 8.240 nan 0.000 0.510 386 I N -0.300 120.222 120.570 -0.080 0.000 2.226 386 I HA -0.106 4.060 4.170 -0.007 0.000 0.245 386 I C 1.761 177.701 176.117 -0.295 0.000 1.100 386 I CA 1.525 62.744 61.300 -0.135 0.000 1.374 386 I CB -0.225 37.744 38.000 -0.052 0.000 1.057 386 I HN 0.689 nan 8.210 nan 0.000 0.413 387 Y N -0.124 120.138 120.300 -0.063 0.000 2.365 387 Y HA -0.102 4.445 4.550 -0.005 0.000 0.293 387 Y C 1.731 177.600 175.900 -0.053 0.000 1.119 387 Y CA 0.885 58.972 58.100 -0.022 0.000 1.203 387 Y CB 0.165 38.623 38.460 -0.003 0.000 1.026 387 Y HN 0.138 nan 8.280 nan 0.000 0.549 388 D N -1.715 118.657 120.400 -0.047 0.000 2.500 388 D HA 0.216 4.851 4.640 -0.007 0.000 0.217 388 D C 1.483 177.636 176.300 -0.246 0.000 1.159 388 D CA 0.906 54.861 54.000 -0.074 0.000 0.828 388 D CB 0.511 41.295 40.800 -0.027 0.000 1.039 388 D HN 0.309 nan 8.370 nan 0.000 0.512 389 G N 1.621 110.047 108.800 -0.624 0.000 2.583 389 G HA2 -0.391 3.565 3.960 -0.007 0.000 0.292 389 G HA3 -0.391 3.565 3.960 -0.007 0.000 0.292 389 G C 0.765 175.114 174.900 -0.919 0.000 1.203 389 G CA 0.293 44.648 45.100 -1.242 0.000 0.987 389 G HN 0.215 nan 8.290 nan 0.000 0.554 390 F N 1.913 121.744 119.950 -0.197 0.000 2.558 390 F HA 0.181 4.704 4.527 -0.007 0.000 0.298 390 F C 1.947 177.765 175.800 0.030 0.000 1.119 390 F CA 1.026 59.053 58.000 0.044 0.000 1.451 390 F CB 0.004 39.142 39.000 0.231 0.000 1.091 390 F HN 0.129 nan 8.300 nan 0.000 0.563 391 N N 1.929 120.731 118.700 0.171 0.000 3.303 391 N HA 0.134 4.870 4.740 -0.007 0.000 0.304 391 N C -0.427 175.118 175.510 0.058 0.000 1.302 391 N CA 0.097 53.231 53.050 0.139 0.000 1.213 391 N CB -0.156 38.425 38.487 0.156 0.000 1.481 391 N HN 0.175 nan 8.380 nan 0.000 0.546 392 L N 1.526 122.779 121.223 0.051 0.000 2.513 392 L HA 0.076 4.411 4.340 -0.007 0.000 0.272 392 L C 1.409 178.288 176.870 0.015 0.000 1.187 392 L CA -0.308 54.542 54.840 0.018 0.000 0.895 392 L CB 0.214 42.286 42.059 0.023 0.000 1.147 392 L HN 0.238 nan 8.230 nan 0.000 0.483 393 R N 2.560 123.064 120.500 0.007 0.000 2.679 393 R HA -0.030 4.306 4.340 -0.007 0.000 0.268 393 R C 0.479 176.778 176.300 -0.001 0.000 1.044 393 R CA -0.282 55.819 56.100 0.001 0.000 1.105 393 R CB 0.035 30.334 30.300 -0.001 0.000 0.989 393 R HN 0.726 nan 8.270 nan 0.000 0.447 394 N N -0.437 118.259 118.700 -0.005 0.000 2.721 394 N HA -0.195 4.541 4.740 -0.007 0.000 0.249 394 N C -1.416 174.094 175.510 -0.001 0.000 1.072 394 N CA 1.628 54.674 53.050 -0.006 0.000 0.710 394 N CB -0.737 37.745 38.487 -0.008 0.000 0.993 394 N HN 0.964 nan 8.380 nan 0.000 0.547 395 T N -3.847 110.709 114.554 0.004 0.000 2.864 395 T HA 0.496 4.842 4.350 -0.007 0.000 0.289 395 T C 1.109 175.814 174.700 0.009 0.000 1.082 395 T CA -0.244 61.861 62.100 0.009 0.000 1.009 395 T CB 0.873 69.752 68.868 0.017 0.000 1.234 395 T HN 0.088 nan 8.240 nan 0.000 0.526 396 N N 0.450 119.156 118.700 0.011 0.000 2.573 396 N HA -0.011 4.725 4.740 -0.007 0.000 0.187 396 N C 1.309 176.832 175.510 0.021 0.000 1.107 396 N CA 0.663 53.719 53.050 0.011 0.000 0.918 396 N CB -0.755 37.738 38.487 0.010 0.000 0.966 396 N HN 0.659 nan 8.380 nan 0.000 0.448 397 L N -1.043 120.200 121.223 0.033 0.000 2.591 397 L HA 0.307 4.642 4.340 -0.007 0.000 0.228 397 L C 2.119 179.018 176.870 0.049 0.000 1.133 397 L CA 0.313 55.187 54.840 0.057 0.000 0.880 397 L CB -0.247 41.863 42.059 0.084 0.000 1.033 397 L HN 0.238 nan 8.230 nan 0.000 0.450 398 A N 0.521 123.351 122.820 0.017 0.000 1.968 398 A HA 0.256 4.572 4.320 -0.007 0.000 0.217 398 A C 1.382 178.932 177.584 -0.056 0.000 1.169 398 A CA 0.956 52.988 52.037 -0.008 0.000 0.638 398 A CB -0.167 18.825 19.000 -0.014 0.000 0.812 398 A HN 0.309 nan 8.150 nan 0.000 0.446 399 A N -1.177 121.610 122.820 -0.055 0.000 2.295 399 A HA 0.522 4.838 4.320 -0.007 0.000 0.318 399 A C 0.451 177.969 177.584 -0.109 0.000 1.134 399 A CA -0.253 51.722 52.037 -0.104 0.000 0.827 399 A CB 0.209 19.171 19.000 -0.063 0.000 1.136 399 A HN 0.465 nan 8.150 nan 0.000 0.493 400 N N -0.214 118.359 118.700 -0.212 0.000 2.714 400 N HA -0.219 4.517 4.740 -0.007 0.000 0.250 400 N C -0.424 175.130 175.510 0.074 0.000 1.117 400 N CA 1.481 54.467 53.050 -0.106 0.000 0.719 400 N CB -1.707 36.804 38.487 0.041 0.000 1.081 400 N HN 1.016 nan 8.380 nan 0.000 0.557 401 F N -1.828 118.183 119.950 0.102 0.000 3.090 401 F HA -0.273 4.250 4.527 -0.007 0.000 0.282 401 F C 1.297 177.232 175.800 0.225 0.000 0.923 401 F CA 0.573 58.654 58.000 0.135 0.000 0.977 401 F CB -2.181 36.845 39.000 0.042 0.000 0.954 401 F HN 0.145 nan 8.300 nan 0.000 0.695 402 N N 0.671 119.517 118.700 0.244 0.000 2.205 402 N HA -0.113 4.623 4.740 -0.007 0.000 0.186 402 N C 2.198 177.807 175.510 0.165 0.000 1.015 402 N CA 1.352 54.507 53.050 0.174 0.000 0.862 402 N CB -0.507 38.034 38.487 0.090 0.000 0.986 402 N HN 0.615 nan 8.380 nan 0.000 0.429 403 G N 0.496 109.421 108.800 0.208 0.000 2.432 403 G HA2 -0.239 3.716 3.960 -0.007 0.000 0.219 403 G HA3 -0.239 3.716 3.960 -0.007 0.000 0.219 403 G C 1.380 176.434 174.900 0.256 0.000 1.135 403 G CA 0.431 45.682 45.100 0.251 0.000 0.767 403 G HN 0.389 nan 8.290 nan 0.000 0.550 404 Q N -0.244 119.705 119.800 0.248 0.000 2.424 404 Q HA 0.060 4.395 4.340 -0.007 0.000 0.204 404 Q C 0.559 176.457 176.000 -0.169 0.000 0.933 404 Q CA -0.399 55.444 55.803 0.068 0.000 0.929 404 Q CB 0.160 29.044 28.738 0.243 0.000 1.037 404 Q HN 0.282 nan 8.270 nan 0.000 0.511 405 N N 1.324 119.961 118.700 -0.105 0.000 2.431 405 N HA -0.038 4.698 4.740 -0.007 0.000 0.265 405 N C 0.710 175.912 175.510 -0.515 0.000 1.184 405 N CA 0.389 53.124 53.050 -0.525 0.000 0.943 405 N CB 1.249 39.516 38.487 -0.368 0.000 1.080 405 N HN 0.133 nan 8.380 nan 0.000 0.477 406 T N 0.422 114.532 114.554 -0.741 0.000 3.055 406 T HA -0.055 4.291 4.350 -0.007 0.000 0.265 406 T C 1.317 175.836 174.700 -0.301 0.000 1.111 406 T CA 0.770 62.456 62.100 -0.690 0.000 1.118 406 T CB 0.175 68.444 68.868 -0.998 0.000 0.909 406 T HN 0.617 nan 8.240 nan 0.000 0.501 407 E N 0.849 120.882 120.200 -0.279 0.000 2.042 407 E HA 0.056 4.402 4.350 -0.007 0.000 0.189 407 E C 2.072 178.607 176.600 -0.108 0.000 0.974 407 E CA 0.484 56.790 56.400 -0.156 0.000 0.806 407 E CB -0.115 29.489 29.700 -0.159 0.000 0.769 407 E HN 0.520 nan 8.360 nan 0.000 0.451 408 I N 1.202 121.694 120.570 -0.130 0.000 2.202 408 I HA -0.195 3.971 4.170 -0.007 0.000 0.242 408 I C 1.590 177.692 176.117 -0.025 0.000 1.091 408 I CA 0.750 62.009 61.300 -0.068 0.000 1.368 408 I CB -0.115 37.848 38.000 -0.062 0.000 1.058 408 I HN 0.067 nan 8.210 nan 0.000 0.410 409 N N 1.615 120.312 118.700 -0.005 0.000 2.575 409 N HA -0.017 4.719 4.740 -0.007 0.000 0.275 409 N C 1.018 176.582 175.510 0.090 0.000 1.202 409 N CA -0.103 52.982 53.050 0.058 0.000 0.945 409 N CB -0.494 38.076 38.487 0.138 0.000 1.247 409 N HN 0.339 nan 8.380 nan 0.000 0.510 410 N N -0.027 118.697 118.700 0.039 0.000 2.364 410 N HA -0.175 4.561 4.740 -0.007 0.000 0.183 410 N C 1.069 176.584 175.510 0.009 0.000 1.022 410 N CA 0.714 53.793 53.050 0.048 0.000 0.883 410 N CB -0.057 38.440 38.487 0.017 0.000 0.965 410 N HN 0.306 nan 8.380 nan 0.000 0.438 411 M N 0.720 120.303 119.600 -0.028 0.000 2.358 411 M HA 0.008 4.483 4.480 -0.007 0.000 0.264 411 M C 0.916 177.133 176.300 -0.139 0.000 1.064 411 M CA 0.828 56.094 55.300 -0.057 0.000 1.093 411 M CB -0.638 31.937 32.600 -0.042 0.000 1.401 411 M HN 0.232 nan 8.290 nan 0.000 0.440 412 N N -0.498 118.033 118.700 -0.282 0.000 2.299 412 N HA 0.098 4.834 4.740 -0.007 0.000 0.187 412 N C -0.798 174.107 175.510 -1.007 0.000 1.099 412 N CA 0.309 52.995 53.050 -0.606 0.000 0.867 412 N CB 0.625 38.689 38.487 -0.706 0.000 0.974 412 N HN 0.155 nan 8.380 nan 0.000 0.477 413 F N 0.418 120.263 119.950 -0.176 0.000 2.577 413 F HA 0.279 4.801 4.527 -0.008 0.000 0.344 413 F C -0.014 175.811 175.800 0.041 0.000 1.145 413 F CA -0.752 57.141 58.000 -0.180 0.000 0.996 413 F CB 1.402 40.047 39.000 -0.593 0.000 1.248 413 F HN -0.388 nan 8.300 nan 0.000 0.447 414 T N 3.248 117.941 114.554 0.232 0.000 2.738 414 T HA 0.166 4.512 4.350 -0.007 0.000 0.298 414 T C 0.033 174.875 174.700 0.237 0.000 0.962 414 T CA -0.650 61.559 62.100 0.181 0.000 0.972 414 T CB 0.412 69.317 68.868 0.063 0.000 0.928 414 T HN 0.413 nan 8.240 nan 0.000 0.474 415 K N 4.554 125.081 120.400 0.213 0.000 2.379 415 K HA 0.331 4.646 4.320 -0.007 0.000 0.284 415 K C -0.332 176.209 176.600 -0.099 0.000 1.044 415 K CA -0.231 56.037 56.287 -0.032 0.000 0.974 415 K CB 0.328 32.811 32.500 -0.027 0.000 0.962 415 K HN 0.514 nan 8.250 nan 0.000 0.474 416 L N 0.000 121.090 121.223 -0.222 0.000 2.949 416 L HA 0.000 4.336 4.340 -0.007 0.000 0.249 416 L CA 0.000 54.741 54.840 -0.165 0.000 0.813 416 L CB 0.000 41.818 42.059 -0.401 0.000 0.961 416 L HN 0.000 nan 8.230 nan 0.000 0.502