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 2wnc_1_C DATA FIRST_RESID -2 DATA SEQUENCE DKLHSQANLM RLKSDLFNRS PMYPGPTKDD PLTVTLGFTL QDIVKADSST DATA SEQUENCE NEVDLVYYEQ QRWKLNSLMW DPNEYGNITD FRTSAADIWT PDITAYSSTR DATA SEQUENCE PVQVLSPQIA VVTHDGSVMF IPAQRLSFMc DPTGVDSEEG ATcAVKFGSW DATA SEQUENCE VYSGFEIDLK TDTDQVDLSS YYASSKYEIL SATQTRQVQH YSCCPEPYID DATA SEQUENCE VNLVVKFRER RA VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f -2 D HA 0.000 nan 4.640 nan 0.000 0.175 -2 D C 0.000 176.228 176.300 -0.120 0.000 2.045 -2 D CA 0.000 53.877 54.000 -0.206 0.000 0.868 -2 D CB 0.000 40.739 40.800 -0.102 0.000 0.688 -1 K N 0.766 121.121 120.400 -0.075 0.000 2.217 -1 K HA 0.084 4.404 4.320 -0.000 0.000 0.202 -1 K C 2.007 178.599 176.600 -0.013 0.000 1.051 -1 K CA 0.389 56.660 56.287 -0.026 0.000 0.952 -1 K CB 0.239 32.727 32.500 -0.020 0.000 0.736 -1 K HN -0.060 nan 8.250 nan 0.000 0.453 0 L N 1.075 122.271 121.223 -0.045 0.000 2.042 0 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 0 L C 2.014 178.949 176.870 0.108 0.000 1.076 0 L CA 1.961 56.802 54.840 0.002 0.000 0.749 0 L CB -0.556 41.483 42.059 -0.034 0.000 0.893 0 L HN 0.263 nan 8.230 nan 0.000 0.432 1 H N -1.222 117.844 119.070 -0.006 0.000 2.326 1 H HA -0.045 4.511 4.556 -0.000 0.000 0.301 1 H C 2.510 177.834 175.328 -0.005 0.000 1.081 1 H CA 1.412 57.455 56.048 -0.007 0.000 1.334 1 H CB -0.822 28.936 29.762 -0.006 0.000 1.385 1 H HN 0.506 nan 8.280 nan 0.000 0.504 2 S N 0.230 116.008 115.700 0.130 0.000 2.383 2 S HA -0.216 4.254 4.470 -0.000 0.000 0.229 2 S C 2.103 176.726 174.600 0.039 0.000 1.030 2 S CA 1.441 59.683 58.200 0.071 0.000 1.002 2 S CB -0.213 63.020 63.200 0.054 0.000 0.829 2 S HN 0.431 nan 8.310 nan 0.000 0.467 3 Q N 0.906 120.727 119.800 0.036 0.000 2.079 3 Q HA 0.089 4.429 4.340 -0.000 0.000 0.200 3 Q C 2.544 178.544 176.000 -0.001 0.000 0.974 3 Q CA 1.239 57.048 55.803 0.011 0.000 0.840 3 Q CB -0.514 28.232 28.738 0.013 0.000 0.898 3 Q HN 0.755 nan 8.270 nan 0.000 0.430 4 A N 1.164 123.998 122.820 0.022 0.000 1.883 4 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 4 A C 1.798 179.373 177.584 -0.015 0.000 1.186 4 A CA 1.702 53.742 52.037 0.006 0.000 0.624 4 A CB -0.664 18.350 19.000 0.024 0.000 0.822 4 A HN 0.357 nan 8.150 nan 0.000 0.444 5 N N -0.348 118.351 118.700 -0.001 0.000 2.120 5 N HA -0.135 4.605 4.740 -0.000 0.000 0.188 5 N C 1.641 177.129 175.510 -0.036 0.000 1.024 5 N CA 1.557 54.615 53.050 0.014 0.000 0.852 5 N CB -0.474 38.037 38.487 0.041 0.000 1.003 5 N HN 0.417 nan 8.380 nan 0.000 0.424 6 L N 1.120 122.289 121.223 -0.090 0.000 2.056 6 L HA 0.021 4.361 4.340 -0.000 0.000 0.207 6 L C 2.152 178.851 176.870 -0.285 0.000 1.078 6 L CA 1.349 56.058 54.840 -0.218 0.000 0.749 6 L CB -0.601 41.369 42.059 -0.148 0.000 0.901 6 L HN 0.101 nan 8.230 nan 0.000 0.433 7 M N -1.017 118.483 119.600 -0.166 0.000 2.086 7 M HA -0.229 4.251 4.480 -0.000 0.000 0.261 7 M C 2.476 178.677 176.300 -0.164 0.000 1.067 7 M CA 1.893 57.103 55.300 -0.150 0.000 1.116 7 M CB -0.405 32.149 32.600 -0.076 0.000 1.348 7 M HN 0.209 nan 8.290 nan 0.000 0.407 8 R N 0.568 121.003 120.500 -0.109 0.000 2.083 8 R HA -0.203 4.137 4.340 -0.000 0.000 0.237 8 R C 2.143 178.371 176.300 -0.120 0.000 1.137 8 R CA 1.548 57.616 56.100 -0.054 0.000 0.951 8 R CB -0.424 29.896 30.300 0.032 0.000 0.851 8 R HN 0.256 nan 8.270 nan 0.000 0.434 9 L N 1.429 122.469 121.223 -0.306 0.000 2.012 9 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 9 L C 1.726 178.097 176.870 -0.832 0.000 1.073 9 L CA 1.950 56.278 54.840 -0.854 0.000 0.748 9 L CB -0.332 40.969 42.059 -1.263 0.000 0.891 9 L HN 0.084 nan 8.230 nan 0.000 0.431 10 K N -0.726 119.199 120.400 -0.791 0.000 2.097 10 K HA -0.131 4.189 4.320 -0.000 0.000 0.205 10 K C 2.294 178.597 176.600 -0.495 0.000 1.050 10 K CA 1.462 57.248 56.287 -0.835 0.000 0.938 10 K CB -0.365 31.816 32.500 -0.532 0.000 0.718 10 K HN 0.570 nan 8.250 nan 0.000 0.442 11 S N 1.592 117.133 115.700 -0.264 0.000 2.368 11 S HA -0.189 4.281 4.470 -0.000 0.000 0.225 11 S C 1.532 176.059 174.600 -0.121 0.000 1.030 11 S CA 1.668 59.800 58.200 -0.113 0.000 0.999 11 S CB -0.267 62.896 63.200 -0.063 0.000 0.844 11 S HN 0.141 nan 8.310 nan 0.000 0.459 12 D N 1.389 121.688 120.400 -0.168 0.000 2.144 12 D HA 0.030 4.670 4.640 -0.000 0.000 0.199 12 D C 1.955 178.166 176.300 -0.148 0.000 0.984 12 D CA 0.991 54.927 54.000 -0.106 0.000 0.834 12 D CB -0.336 40.445 40.800 -0.032 0.000 0.955 12 D HN 0.419 nan 8.370 nan 0.000 0.465 13 L N -1.111 119.904 121.223 -0.347 0.000 2.095 13 L HA -0.004 4.336 4.340 -0.000 0.000 0.204 13 L C 2.043 178.827 176.870 -0.144 0.000 1.080 13 L CA 0.793 55.419 54.840 -0.357 0.000 0.759 13 L CB -0.163 41.462 42.059 -0.724 0.000 0.914 13 L HN 0.023 nan 8.230 nan 0.000 0.439 14 F N -0.749 119.195 119.950 -0.009 0.000 2.390 14 F HA 0.047 4.574 4.527 -0.000 0.000 0.281 14 F C 2.096 177.907 175.800 0.019 0.000 1.016 14 F CA 0.263 58.276 58.000 0.021 0.000 1.286 14 F CB -0.184 38.822 39.000 0.011 0.000 1.134 14 F HN -0.039 nan 8.300 nan 0.000 0.597 15 N N 0.024 118.839 118.700 0.193 0.000 2.396 15 N HA -0.023 4.717 4.740 -0.000 0.000 0.180 15 N C 1.602 177.157 175.510 0.074 0.000 1.028 15 N CA 0.341 53.458 53.050 0.112 0.000 0.893 15 N CB 0.035 38.566 38.487 0.073 0.000 0.967 15 N HN 0.188 nan 8.380 nan 0.000 0.440 16 R N 0.099 120.634 120.500 0.058 0.000 2.105 16 R HA 0.210 4.550 4.340 -0.000 0.000 0.214 16 R C -0.067 176.269 176.300 0.061 0.000 1.091 16 R CA 0.498 56.625 56.100 0.045 0.000 1.007 16 R CB 0.410 30.724 30.300 0.024 0.000 0.912 16 R HN -0.007 nan 8.270 nan 0.000 0.450 17 S N 2.400 118.149 115.700 0.080 0.000 2.456 17 S HA 0.343 4.813 4.470 -0.000 0.000 0.316 17 S C -2.412 172.262 174.600 0.124 0.000 1.089 17 S CA -1.312 56.944 58.200 0.094 0.000 1.101 17 S CB 1.935 65.191 63.200 0.093 0.000 0.995 17 S HN 0.073 nan 8.310 nan 0.000 0.468 18 P HA 0.016 nan 4.420 nan 0.000 0.267 18 P C -0.217 177.167 177.300 0.140 0.000 1.200 18 P CA -0.275 62.889 63.100 0.107 0.000 0.772 18 P CB 0.409 32.156 31.700 0.078 0.000 0.855 19 M N 3.247 122.935 119.600 0.146 0.000 2.252 19 M HA 0.011 4.491 4.480 -0.000 0.000 0.329 19 M C 0.081 176.507 176.300 0.210 0.000 1.101 19 M CA -0.218 55.200 55.300 0.196 0.000 1.117 19 M CB -0.012 32.692 32.600 0.174 0.000 1.563 19 M HN 0.353 nan 8.290 nan 0.000 0.445 20 Y N 6.904 127.272 120.300 0.113 0.000 2.802 20 Y HA 0.051 4.601 4.550 -0.000 0.000 0.333 20 Y C -1.454 174.435 175.900 -0.018 0.000 1.244 20 Y CA -1.155 56.956 58.100 0.019 0.000 1.558 20 Y CB 0.477 38.929 38.460 -0.014 0.000 1.233 20 Y HN 0.522 nan 8.280 nan 0.000 0.547 21 P HA 0.136 nan 4.420 nan 0.000 0.249 21 P C 0.267 177.226 177.300 -0.568 0.000 1.241 21 P CA 1.206 64.111 63.100 -0.325 0.000 0.781 21 P CB -0.076 31.493 31.700 -0.218 0.000 1.088 22 G N 1.174 109.107 108.800 -1.444 0.000 2.746 22 G HA2 -0.106 3.854 3.960 -0.000 0.000 0.685 22 G HA3 -0.106 3.854 3.960 -0.000 0.000 0.685 22 G C -3.124 171.042 174.900 -1.223 0.000 1.350 22 G CA -0.782 43.411 45.100 -1.512 0.000 0.837 22 G HN 0.076 nan 8.290 nan 0.000 0.564 23 P HA 0.490 nan 4.420 nan 0.000 0.274 23 P C 0.337 177.509 177.300 -0.214 0.000 1.246 23 P CA 0.684 63.525 63.100 -0.433 0.000 0.795 23 P CB 1.310 32.762 31.700 -0.415 0.000 1.006 24 T N -3.420 111.079 114.554 -0.092 0.000 2.778 24 T HA 0.311 4.661 4.350 -0.000 0.000 0.293 24 T C 0.986 175.702 174.700 0.027 0.000 1.144 24 T CA -0.808 61.293 62.100 0.001 0.000 1.010 24 T CB 1.548 70.404 68.868 -0.019 0.000 1.325 24 T HN 0.325 nan 8.240 nan 0.000 0.515 25 K N -0.177 120.246 120.400 0.039 0.000 2.097 25 K HA -0.115 4.205 4.320 -0.000 0.000 0.206 25 K C 0.908 177.517 176.600 0.015 0.000 1.049 25 K CA 1.738 58.047 56.287 0.036 0.000 0.933 25 K CB -0.292 32.190 32.500 -0.030 0.000 0.717 25 K HN 0.525 nan 8.250 nan 0.000 0.442 26 D N 0.323 120.723 120.400 -0.000 0.000 2.347 26 D HA -0.067 4.573 4.640 -0.000 0.000 0.215 26 D C -0.121 176.183 176.300 0.008 0.000 0.976 26 D CA 0.893 54.892 54.000 -0.001 0.000 0.884 26 D CB 0.228 41.023 40.800 -0.008 0.000 0.915 26 D HN 0.201 nan 8.370 nan 0.000 0.526 27 D N -0.075 120.329 120.400 0.008 0.000 2.735 27 D HA 0.134 4.774 4.640 -0.000 0.000 0.291 27 D C -2.708 173.598 176.300 0.010 0.000 1.205 27 D CA -1.809 52.200 54.000 0.016 0.000 0.777 27 D CB 1.117 41.931 40.800 0.023 0.000 1.234 27 D HN -0.091 nan 8.370 nan 0.000 0.520 28 P HA 0.347 nan 4.420 nan 0.000 0.274 28 P C -0.804 176.498 177.300 0.003 0.000 1.256 28 P CA -0.766 62.340 63.100 0.011 0.000 0.795 28 P CB 1.505 33.232 31.700 0.045 0.000 1.038 29 L N 0.160 121.377 121.223 -0.011 0.000 2.422 29 L HA 0.507 4.847 4.340 -0.000 0.000 0.264 29 L C -0.737 176.156 176.870 0.039 0.000 0.984 29 L CA -0.100 54.744 54.840 0.007 0.000 0.819 29 L CB 2.124 44.154 42.059 -0.048 0.000 1.330 29 L HN 0.281 nan 8.230 nan 0.000 0.410 30 T N 3.332 117.930 114.554 0.073 0.000 2.779 30 T HA 0.621 4.971 4.350 -0.000 0.000 0.280 30 T C -0.762 174.023 174.700 0.142 0.000 0.987 30 T CA -0.388 61.762 62.100 0.084 0.000 0.966 30 T CB 1.365 70.271 68.868 0.063 0.000 0.933 30 T HN 0.307 nan 8.240 nan 0.000 0.442 31 V N 3.944 123.943 119.914 0.141 0.000 2.398 31 V HA 0.369 4.489 4.120 -0.000 0.000 0.286 31 V C 0.494 176.670 176.094 0.137 0.000 1.026 31 V CA -0.742 61.675 62.300 0.194 0.000 0.868 31 V CB 1.589 33.514 31.823 0.169 0.000 0.982 31 V HN 0.949 nan 8.190 nan 0.000 0.443 32 T N 7.116 121.752 114.554 0.136 0.000 2.749 32 T HA 0.580 4.930 4.350 -0.000 0.000 0.295 32 T C -0.229 174.488 174.700 0.028 0.000 0.936 32 T CA -0.096 62.043 62.100 0.065 0.000 1.060 32 T CB 0.372 69.265 68.868 0.042 0.000 0.904 32 T HN 0.331 nan 8.240 nan 0.000 0.500 33 L N 2.526 123.731 121.223 -0.030 0.000 2.334 33 L HA 0.853 5.193 4.340 -0.000 0.000 0.273 33 L C 0.606 177.319 176.870 -0.261 0.000 1.013 33 L CA -0.724 54.013 54.840 -0.171 0.000 0.816 33 L CB 2.011 43.981 42.059 -0.148 0.000 1.278 33 L HN 0.800 nan 8.230 nan 0.000 0.431 34 G N 1.139 109.633 108.800 -0.510 0.000 2.692 34 G HA2 0.707 4.667 3.960 -0.000 0.000 0.291 34 G HA3 0.707 4.667 3.960 -0.000 0.000 0.291 34 G C -1.933 172.473 174.900 -0.822 0.000 1.423 34 G CA -0.357 44.472 45.100 -0.452 0.000 0.843 34 G HN 0.234 nan 8.290 nan 0.000 0.486 35 F N -0.041 119.832 119.950 -0.129 0.000 2.540 35 F HA 0.601 5.128 4.527 -0.000 0.000 0.317 35 F C 0.218 175.913 175.800 -0.176 0.000 1.104 35 F CA -0.712 57.188 58.000 -0.166 0.000 0.913 35 F CB 3.145 41.988 39.000 -0.262 0.000 1.170 35 F HN 0.260 nan 8.300 nan 0.000 0.450 36 T N 4.590 119.073 114.554 -0.118 0.000 2.864 36 T HA 0.463 4.813 4.350 -0.000 0.000 0.310 36 T C -0.362 174.237 174.700 -0.167 0.000 1.040 36 T CA -0.504 61.412 62.100 -0.306 0.000 0.977 36 T CB 0.278 68.599 68.868 -0.910 0.000 0.976 36 T HN 0.307 nan 8.240 nan 0.000 0.459 37 L N 3.664 124.894 121.223 0.011 0.000 2.313 37 L HA 0.314 4.654 4.340 -0.000 0.000 0.282 37 L C 1.439 178.438 176.870 0.215 0.000 1.092 37 L CA -0.218 54.711 54.840 0.149 0.000 0.831 37 L CB 0.946 43.102 42.059 0.163 0.000 1.159 37 L HN 0.684 nan 8.230 nan 0.000 0.442 38 Q N 1.059 120.941 119.800 0.137 0.000 2.394 38 Q HA 0.126 4.466 4.340 -0.000 0.000 0.218 38 Q C -0.421 175.423 176.000 -0.260 0.000 0.907 38 Q CA 0.417 56.220 55.803 -0.001 0.000 0.919 38 Q CB 0.840 29.579 28.738 0.003 0.000 1.051 38 Q HN 0.565 nan 8.270 nan 0.000 0.538 39 D N -0.644 119.705 120.400 -0.085 0.000 2.812 39 D HA 0.255 4.895 4.640 -0.000 0.000 0.210 39 D C -1.622 174.754 176.300 0.127 0.000 1.260 39 D CA -0.338 53.579 54.000 -0.139 0.000 0.817 39 D CB 1.467 42.207 40.800 -0.099 0.000 1.694 39 D HN -0.043 nan 8.370 nan 0.000 0.530 40 I N 3.954 124.669 120.570 0.241 0.000 2.291 40 I HA 0.138 4.308 4.170 -0.000 0.000 0.292 40 I C 1.477 177.710 176.117 0.193 0.000 1.064 40 I CA -0.471 60.898 61.300 0.115 0.000 1.269 40 I CB 1.366 39.309 38.000 -0.096 0.000 1.418 40 I HN 0.274 nan 8.210 nan 0.000 0.485 41 V N 5.167 125.152 119.914 0.118 0.000 2.407 41 V HA -0.023 4.097 4.120 -0.000 0.000 0.245 41 V C 0.786 176.995 176.094 0.193 0.000 1.041 41 V CA 1.293 63.678 62.300 0.141 0.000 1.040 41 V CB -0.404 31.465 31.823 0.077 0.000 0.671 41 V HN 0.714 nan 8.190 nan 0.000 0.455 42 K N -0.755 119.706 120.400 0.102 0.000 2.557 42 K HA 0.646 4.966 4.320 -0.000 0.000 0.261 42 K C -1.760 174.797 176.600 -0.071 0.000 0.932 42 K CA -0.195 56.153 56.287 0.101 0.000 0.829 42 K CB 2.152 34.693 32.500 0.068 0.000 1.358 42 K HN 0.112 nan 8.250 nan 0.000 0.430 43 A N 2.974 125.767 122.820 -0.045 0.000 2.375 43 A HA 0.331 4.651 4.320 -0.000 0.000 0.291 43 A C -1.564 176.024 177.584 0.007 0.000 1.160 43 A CA -0.577 51.401 52.037 -0.099 0.000 0.747 43 A CB 1.047 19.959 19.000 -0.147 0.000 1.170 43 A HN 0.634 nan 8.150 nan 0.000 0.458 44 D N 2.640 123.024 120.400 -0.027 0.000 2.412 44 D HA 0.263 4.903 4.640 -0.000 0.000 0.224 44 D C 1.236 177.530 176.300 -0.010 0.000 1.093 44 D CA 0.358 54.355 54.000 -0.004 0.000 0.850 44 D CB 1.375 42.165 40.800 -0.016 0.000 1.046 44 D HN 0.429 nan 8.370 nan 0.000 0.507 45 S N 1.493 117.199 115.700 0.010 0.000 2.527 45 S HA -0.118 4.352 4.470 -0.000 0.000 0.222 45 S C 1.733 176.332 174.600 -0.001 0.000 0.985 45 S CA 0.730 58.933 58.200 0.004 0.000 0.921 45 S CB -0.101 63.109 63.200 0.017 0.000 0.772 45 S HN 0.353 nan 8.310 nan 0.000 0.529 46 S N 1.749 117.449 115.700 0.001 0.000 2.436 46 S HA -0.039 4.431 4.470 -0.000 0.000 0.228 46 S C 1.696 176.291 174.600 -0.008 0.000 1.014 46 S CA 0.974 59.173 58.200 -0.001 0.000 0.950 46 S CB -0.822 62.379 63.200 0.003 0.000 0.784 46 S HN 0.754 nan 8.310 nan 0.000 0.504 47 T N -2.223 112.321 114.554 -0.015 0.000 3.043 47 T HA 0.288 4.638 4.350 -0.000 0.000 0.272 47 T C 0.018 174.696 174.700 -0.036 0.000 0.990 47 T CA -0.325 61.762 62.100 -0.022 0.000 0.897 47 T CB -0.486 68.368 68.868 -0.023 0.000 1.111 47 T HN 0.204 nan 8.240 nan 0.000 0.529 48 N N 2.524 121.199 118.700 -0.042 0.000 2.669 48 N HA -0.138 4.602 4.740 -0.000 0.000 0.266 48 N C -0.934 174.509 175.510 -0.111 0.000 1.024 48 N CA 0.941 53.952 53.050 -0.065 0.000 0.766 48 N CB -1.161 37.297 38.487 -0.048 0.000 0.898 48 N HN 0.769 nan 8.380 nan 0.000 0.548 49 E N -0.783 119.339 120.200 -0.130 0.000 2.248 49 E HA 0.641 4.991 4.350 -0.000 0.000 0.267 49 E C -0.548 175.898 176.600 -0.256 0.000 0.877 49 E CA -0.914 55.365 56.400 -0.202 0.000 0.759 49 E CB 2.258 31.886 29.700 -0.120 0.000 1.182 49 E HN -0.037 nan 8.360 nan 0.000 0.418 50 V N 2.221 121.857 119.914 -0.463 0.000 2.628 50 V HA 0.281 4.401 4.120 -0.000 0.000 0.306 50 V C -0.953 174.987 176.094 -0.256 0.000 1.045 50 V CA -0.923 61.127 62.300 -0.416 0.000 0.905 50 V CB 2.033 33.516 31.823 -0.566 0.000 0.997 50 V HN 0.637 nan 8.190 nan 0.000 0.436 51 D N 3.675 124.015 120.400 -0.099 0.000 2.329 51 D HA 0.561 5.201 4.640 -0.000 0.000 0.232 51 D C -0.667 175.682 176.300 0.081 0.000 1.088 51 D CA -0.146 53.876 54.000 0.035 0.000 0.835 51 D CB 1.872 42.690 40.800 0.030 0.000 1.078 51 D HN 0.287 nan 8.370 nan 0.000 0.495 52 L N 2.794 124.138 121.223 0.201 0.000 2.334 52 L HA 0.538 4.878 4.340 -0.000 0.000 0.276 52 L C -1.248 175.786 176.870 0.274 0.000 1.014 52 L CA -0.772 54.204 54.840 0.226 0.000 0.815 52 L CB 2.005 44.215 42.059 0.251 0.000 1.268 52 L HN 0.131 nan 8.230 nan 0.000 0.428 53 V N 6.143 126.185 119.914 0.213 0.000 2.417 53 V HA 0.595 4.715 4.120 -0.000 0.000 0.291 53 V C -0.856 175.373 176.094 0.226 0.000 1.024 53 V CA -0.382 62.006 62.300 0.147 0.000 0.861 53 V CB 0.935 32.783 31.823 0.041 0.000 0.985 53 V HN 0.818 nan 8.190 nan 0.000 0.436 54 Y N 3.893 124.222 120.300 0.049 0.000 2.656 54 Y HA 0.787 5.337 4.550 -0.000 0.000 0.334 54 Y C -1.340 174.612 175.900 0.087 0.000 1.179 54 Y CA -1.959 56.153 58.100 0.020 0.000 1.050 54 Y CB 1.313 39.782 38.460 0.015 0.000 1.308 54 Y HN 0.616 nan 8.280 nan 0.000 0.456 55 Y N -0.700 119.609 120.300 0.015 0.000 2.487 55 Y HA 0.741 5.291 4.550 -0.000 0.000 0.337 55 Y C -0.654 175.269 175.900 0.038 0.000 1.076 55 Y CA -1.450 56.584 58.100 -0.111 0.000 1.115 55 Y CB 1.850 40.222 38.460 -0.146 0.000 1.235 55 Y HN 0.791 nan 8.280 nan 0.000 0.468 56 E N 2.331 122.573 120.200 0.070 0.000 2.129 56 E HA 0.097 4.447 4.350 -0.000 0.000 0.268 56 E C -1.100 175.390 176.600 -0.183 0.000 0.900 56 E CA -0.893 55.414 56.400 -0.156 0.000 0.755 56 E CB 1.098 30.728 29.700 -0.117 0.000 1.117 56 E HN 0.706 nan 8.360 nan 0.000 0.410 57 Q N 4.256 123.912 119.800 -0.239 0.000 2.295 57 Q HA 0.102 4.442 4.340 -0.000 0.000 0.259 57 Q C -1.177 174.743 176.000 -0.133 0.000 0.976 57 Q CA 0.162 55.880 55.803 -0.141 0.000 0.923 57 Q CB 0.898 29.569 28.738 -0.113 0.000 1.185 57 Q HN 0.608 nan 8.270 nan 0.000 0.410 58 Q N 3.608 123.408 119.800 -0.000 0.000 2.340 58 Q HA 0.527 4.867 4.340 -0.000 0.000 0.268 58 Q C -0.858 175.287 176.000 0.241 0.000 1.031 58 Q CA -0.734 55.177 55.803 0.180 0.000 0.804 58 Q CB 2.569 31.532 28.738 0.374 0.000 1.286 58 Q HN 0.378 nan 8.270 nan 0.000 0.448 59 R N 2.813 123.475 120.500 0.271 0.000 2.604 59 R HA 0.514 4.854 4.340 -0.000 0.000 0.281 59 R C -2.137 174.365 176.300 0.338 0.000 1.020 59 R CA -0.334 55.843 56.100 0.128 0.000 0.899 59 R CB 1.512 31.807 30.300 -0.007 0.000 1.205 59 R HN 0.833 nan 8.270 nan 0.000 0.450 60 W N 2.242 123.565 121.300 0.038 0.000 2.988 60 W HA 0.620 5.280 4.660 -0.000 0.000 0.355 60 W C -1.664 174.852 176.519 -0.005 0.000 1.233 60 W CA -0.957 56.410 57.345 0.038 0.000 1.176 60 W CB 1.027 30.554 29.460 0.112 0.000 1.477 60 W HN 0.480 nan 8.180 nan 0.000 0.582 61 K N 1.654 122.145 120.400 0.152 0.000 2.507 61 K HA 0.622 4.942 4.320 -0.000 0.000 0.251 61 K C -1.757 174.860 176.600 0.028 0.000 0.943 61 K CA -0.602 55.676 56.287 -0.016 0.000 0.794 61 K CB 1.521 33.991 32.500 -0.049 0.000 1.188 61 K HN 0.677 nan 8.250 nan 0.000 0.428 62 L N 4.002 125.200 121.223 -0.041 0.000 2.341 62 L HA 0.349 4.689 4.340 -0.000 0.000 0.278 62 L C 0.671 177.492 176.870 -0.082 0.000 1.005 62 L CA -1.019 53.747 54.840 -0.123 0.000 0.818 62 L CB 1.647 43.552 42.059 -0.256 0.000 1.259 62 L HN 0.677 nan 8.230 nan 0.000 0.418 63 N N 0.681 119.342 118.700 -0.065 0.000 2.205 63 N HA -0.171 4.569 4.740 -0.000 0.000 0.186 63 N C 1.829 177.342 175.510 0.004 0.000 1.015 63 N CA 1.585 54.620 53.050 -0.026 0.000 0.862 63 N CB -0.058 38.424 38.487 -0.008 0.000 0.986 63 N HN 0.727 nan 8.380 nan 0.000 0.429 64 S N -0.345 115.353 115.700 -0.004 0.000 2.507 64 S HA 0.003 4.473 4.470 -0.000 0.000 0.235 64 S C 1.424 176.074 174.600 0.083 0.000 0.988 64 S CA 0.533 58.762 58.200 0.047 0.000 0.944 64 S CB -0.267 62.972 63.200 0.065 0.000 0.762 64 S HN 0.276 nan 8.310 nan 0.000 0.526 65 L N 1.021 122.289 121.223 0.076 0.000 2.769 65 L HA 0.410 4.750 4.340 -0.000 0.000 0.240 65 L C 0.469 177.470 176.870 0.218 0.000 1.163 65 L CA -0.330 54.605 54.840 0.158 0.000 0.962 65 L CB -0.112 42.032 42.059 0.142 0.000 1.258 65 L HN 0.410 nan 8.230 nan 0.000 0.513 66 M N -0.372 119.305 119.600 0.127 0.000 2.359 66 M HA 0.514 4.994 4.480 -0.000 0.000 0.322 66 M C -0.803 175.647 176.300 0.250 0.000 1.166 66 M CA -0.469 54.871 55.300 0.068 0.000 1.067 66 M CB 0.878 33.446 32.600 -0.053 0.000 1.523 66 M HN 0.096 nan 8.290 nan 0.000 0.467 67 W N -0.265 121.071 121.300 0.060 0.000 3.153 67 W HA 0.529 5.189 4.660 -0.000 0.000 0.316 67 W C -2.198 174.404 176.519 0.139 0.000 1.255 67 W CA -0.903 56.489 57.345 0.078 0.000 1.192 67 W CB 0.529 29.959 29.460 -0.050 0.000 1.400 67 W HN 0.600 nan 8.180 nan 0.000 0.568 68 D N 2.965 123.567 120.400 0.336 0.000 2.347 68 D HA 0.330 4.970 4.640 -0.000 0.000 0.235 68 D C -1.460 175.062 176.300 0.369 0.000 1.149 68 D CA -2.358 51.755 54.000 0.190 0.000 0.850 68 D CB 1.961 42.854 40.800 0.155 0.000 1.061 68 D HN 0.073 nan 8.370 nan 0.000 0.487 69 P HA -0.140 nan 4.420 nan 0.000 0.216 69 P C 0.910 178.331 177.300 0.201 0.000 1.153 69 P CA 0.915 64.166 63.100 0.251 0.000 0.858 69 P CB 0.292 31.961 31.700 -0.051 0.000 0.789 70 N N -0.308 118.444 118.700 0.087 0.000 2.348 70 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 70 N C 1.215 176.743 175.510 0.030 0.000 1.019 70 N CA 1.007 54.084 53.050 0.045 0.000 0.880 70 N CB -0.556 37.938 38.487 0.011 0.000 0.965 70 N HN 0.413 nan 8.380 nan 0.000 0.437 71 E N -0.906 119.329 120.200 0.058 0.000 2.489 71 E HA -0.004 4.346 4.350 -0.000 0.000 0.193 71 E C -0.282 176.094 176.600 -0.374 0.000 1.057 71 E CA 0.189 56.515 56.400 -0.124 0.000 0.866 71 E CB 0.180 29.812 29.700 -0.113 0.000 0.916 71 E HN 0.445 nan 8.360 nan 0.000 0.500 72 Y N -0.240 120.093 120.300 0.055 0.000 2.779 72 Y HA 0.256 4.806 4.550 -0.000 0.000 0.271 72 Y C 0.851 176.760 175.900 0.015 0.000 0.940 72 Y CA -0.292 57.809 58.100 0.002 0.000 1.112 72 Y CB 1.248 39.679 38.460 -0.049 0.000 1.200 72 Y HN 0.069 nan 8.280 nan 0.000 0.643 73 G N 1.278 110.134 108.800 0.093 0.000 2.249 73 G HA2 -0.379 3.581 3.960 -0.000 0.000 0.273 73 G HA3 -0.379 3.581 3.960 -0.000 0.000 0.273 73 G C 0.411 175.370 174.900 0.098 0.000 1.036 73 G CA 0.557 45.702 45.100 0.075 0.000 0.824 73 G HN 0.582 nan 8.290 nan 0.000 0.504 74 N N -2.044 116.726 118.700 0.117 0.000 2.741 74 N HA -0.186 4.554 4.740 -0.000 0.000 0.250 74 N C 0.572 176.169 175.510 0.145 0.000 1.115 74 N CA 1.529 54.640 53.050 0.103 0.000 0.724 74 N CB -1.360 37.161 38.487 0.056 0.000 1.090 74 N HN 0.772 nan 8.380 nan 0.000 0.558 75 I N 1.098 121.803 120.570 0.226 0.000 2.533 75 I HA -0.010 4.160 4.170 -0.000 0.000 0.284 75 I C 1.861 178.261 176.117 0.472 0.000 1.109 75 I CA 0.558 62.029 61.300 0.285 0.000 1.412 75 I CB 0.789 38.914 38.000 0.207 0.000 1.396 75 I HN 0.177 nan 8.210 nan 0.000 0.543 76 T N -0.205 114.574 114.554 0.377 0.000 2.971 76 T HA 0.208 4.558 4.350 -0.000 0.000 0.252 76 T C -0.063 174.924 174.700 0.478 0.000 1.022 76 T CA -0.167 62.139 62.100 0.344 0.000 0.980 76 T CB 0.010 68.978 68.868 0.166 0.000 1.044 76 T HN 0.686 nan 8.240 nan 0.000 0.501 77 D N 0.805 121.500 120.400 0.492 0.000 2.639 77 D HA 0.559 5.199 4.640 -0.000 0.000 0.271 77 D C -0.978 175.557 176.300 0.393 0.000 1.254 77 D CA -1.184 53.062 54.000 0.410 0.000 0.810 77 D CB 0.763 41.653 40.800 0.150 0.000 1.351 77 D HN 0.322 nan 8.370 nan 0.000 0.427 78 F N -2.719 117.324 119.950 0.155 0.000 2.693 78 F HA 0.785 5.312 4.527 -0.000 0.000 0.309 78 F C -1.149 174.686 175.800 0.058 0.000 1.129 78 F CA -1.215 56.818 58.000 0.056 0.000 0.948 78 F CB 1.295 40.271 39.000 -0.040 0.000 1.315 78 F HN 0.165 nan 8.300 nan 0.000 0.447 79 R N 1.050 121.674 120.500 0.207 0.000 2.349 79 R HA 0.746 5.086 4.340 -0.000 0.000 0.299 79 R C -0.659 175.797 176.300 0.260 0.000 1.027 79 R CA -0.424 55.748 56.100 0.121 0.000 0.958 79 R CB 1.585 31.940 30.300 0.093 0.000 1.047 79 R HN 0.898 nan 8.270 nan 0.000 0.468 80 T N 0.202 114.856 114.554 0.167 0.000 2.894 80 T HA 0.272 4.622 4.350 -0.000 0.000 0.309 80 T C -0.886 173.854 174.700 0.066 0.000 1.208 80 T CA -0.578 61.645 62.100 0.205 0.000 1.016 80 T CB 1.224 70.344 68.868 0.420 0.000 1.192 80 T HN 0.500 nan 8.240 nan 0.000 0.491 81 S N 2.002 117.719 115.700 0.027 0.000 2.546 81 S HA 0.301 4.771 4.470 -0.000 0.000 0.290 81 S C 1.715 176.258 174.600 -0.095 0.000 1.290 81 S CA 0.261 58.445 58.200 -0.028 0.000 1.069 81 S CB 0.152 63.329 63.200 -0.037 0.000 0.846 81 S HN 0.910 nan 8.310 nan 0.000 0.495 82 A N 4.873 127.606 122.820 -0.144 0.000 2.076 82 A HA 0.036 4.356 4.320 -0.000 0.000 0.220 82 A C 2.272 179.734 177.584 -0.203 0.000 1.160 82 A CA 1.788 53.656 52.037 -0.281 0.000 0.653 82 A CB -1.095 17.598 19.000 -0.511 0.000 0.801 82 A HN 1.265 nan 8.150 nan 0.000 0.455 83 A N -0.486 122.249 122.820 -0.142 0.000 2.119 83 A HA -0.050 4.270 4.320 -0.000 0.000 0.217 83 A C 1.429 178.924 177.584 -0.148 0.000 1.153 83 A CA 1.383 53.350 52.037 -0.117 0.000 0.692 83 A CB -0.273 18.679 19.000 -0.080 0.000 0.799 83 A HN 0.434 nan 8.150 nan 0.000 0.458 84 D N -0.308 119.956 120.400 -0.226 0.000 2.347 84 D HA 0.142 4.782 4.640 -0.000 0.000 0.213 84 D C 0.719 176.760 176.300 -0.432 0.000 0.985 84 D CA 0.691 54.428 54.000 -0.437 0.000 0.879 84 D CB 0.087 40.462 40.800 -0.707 0.000 0.919 84 D HN 0.717 nan 8.370 nan 0.000 0.526 85 I N -4.653 115.814 120.570 -0.170 0.000 3.042 85 I HA 0.496 4.665 4.170 -0.000 0.000 0.310 85 I C -0.818 175.394 176.117 0.159 0.000 1.117 85 I CA -1.523 59.808 61.300 0.051 0.000 1.003 85 I CB 1.776 39.861 38.000 0.143 0.000 1.228 85 I HN -0.260 nan 8.210 nan 0.000 0.443 86 W N 3.664 125.048 121.300 0.140 0.000 2.216 86 W HA 0.578 5.238 4.660 -0.000 0.000 0.326 86 W C -0.428 176.143 176.519 0.087 0.000 1.319 86 W CA 0.527 57.954 57.345 0.136 0.000 1.213 86 W CB 1.026 30.663 29.460 0.294 0.000 1.171 86 W HN 0.765 nan 8.180 nan 0.000 0.557 87 T N 4.910 118.912 114.554 -0.921 0.000 2.900 87 T HA 0.564 4.914 4.350 -0.000 0.000 0.295 87 T C -2.621 170.977 174.700 -1.835 0.000 1.044 87 T CA -2.160 59.274 62.100 -1.111 0.000 0.995 87 T CB 1.691 70.222 68.868 -0.561 0.000 1.072 87 T HN 0.318 nan 8.240 nan 0.000 0.473 88 P HA 0.238 nan 4.420 nan 0.000 0.274 88 P C -0.358 176.718 177.300 -0.374 0.000 1.231 88 P CA -0.250 62.265 63.100 -0.975 0.000 0.790 88 P CB 0.605 31.985 31.700 -0.535 0.000 0.951 89 D N 2.299 122.652 120.400 -0.079 0.000 3.085 89 D HA 0.048 4.688 4.640 -0.000 0.000 0.243 89 D C 0.153 176.563 176.300 0.185 0.000 1.232 89 D CA -0.279 53.769 54.000 0.079 0.000 0.913 89 D CB -0.585 40.336 40.800 0.203 0.000 1.108 89 D HN 0.072 nan 8.370 nan 0.000 0.468 90 I N 1.213 121.870 120.570 0.145 0.000 2.598 90 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 90 I C 0.512 176.798 176.117 0.282 0.000 1.140 90 I CA 0.267 61.707 61.300 0.233 0.000 1.420 90 I CB 0.257 38.376 38.000 0.198 0.000 1.387 90 I HN 0.022 nan 8.210 nan 0.000 0.553 91 T N 5.103 119.868 114.554 0.352 0.000 2.916 91 T HA 0.579 4.929 4.350 -0.000 0.000 0.298 91 T C -0.005 174.851 174.700 0.261 0.000 1.031 91 T CA -0.590 61.694 62.100 0.307 0.000 0.993 91 T CB 1.982 71.043 68.868 0.322 0.000 1.045 91 T HN 0.691 nan 8.240 nan 0.000 0.454 92 A N 1.858 124.745 122.820 0.112 0.000 2.488 92 A HA 0.387 4.707 4.320 -0.000 0.000 0.249 92 A C 0.349 177.962 177.584 0.049 0.000 1.083 92 A CA -0.043 51.822 52.037 -0.286 0.000 0.768 92 A CB -0.114 18.691 19.000 -0.325 0.000 1.017 92 A HN 0.888 nan 8.150 nan 0.000 0.496 93 Y N 1.492 121.695 120.300 -0.162 0.000 2.544 93 Y HA 0.013 4.563 4.550 -0.000 0.000 0.286 93 Y C 1.746 177.652 175.900 0.009 0.000 1.141 93 Y CA 0.858 58.983 58.100 0.041 0.000 1.299 93 Y CB -0.123 38.379 38.460 0.069 0.000 1.030 93 Y HN 0.736 nan 8.280 nan 0.000 0.543 94 S N -1.680 114.071 115.700 0.084 0.000 2.977 94 S HA 0.192 4.662 4.470 -0.000 0.000 0.250 94 S C 0.256 174.913 174.600 0.095 0.000 1.005 94 S CA -0.478 57.775 58.200 0.088 0.000 1.081 94 S CB -0.486 62.780 63.200 0.111 0.000 1.018 94 S HN 0.157 nan 8.310 nan 0.000 0.539 95 S N 1.558 117.289 115.700 0.052 0.000 2.579 95 S HA 0.325 4.795 4.470 -0.000 0.000 0.275 95 S C 1.011 175.637 174.600 0.044 0.000 1.345 95 S CA 0.454 58.697 58.200 0.070 0.000 1.031 95 S CB 0.845 64.066 63.200 0.035 0.000 0.892 95 S HN 0.672 nan 8.310 nan 0.000 0.529 96 T N -0.591 113.990 114.554 0.046 0.000 3.003 96 T HA 0.416 4.766 4.350 -0.000 0.000 0.261 96 T C 0.368 175.071 174.700 0.006 0.000 1.003 96 T CA -0.516 61.593 62.100 0.015 0.000 0.917 96 T CB -0.127 68.744 68.868 0.004 0.000 1.084 96 T HN 0.693 nan 8.240 nan 0.000 0.522 97 R N 0.968 121.477 120.500 0.015 0.000 2.707 97 R HA 0.557 4.897 4.340 -0.000 0.000 0.272 97 R C -3.156 173.150 176.300 0.010 0.000 1.011 97 R CA -1.925 54.180 56.100 0.009 0.000 0.893 97 R CB 1.514 31.824 30.300 0.017 0.000 1.233 97 R HN 0.052 nan 8.270 nan 0.000 0.464 98 P HA 0.019 nan 4.420 nan 0.000 0.268 98 P C -0.531 176.781 177.300 0.020 0.000 1.205 98 P CA -0.347 62.751 63.100 -0.005 0.000 0.771 98 P CB 0.497 32.188 31.700 -0.015 0.000 0.858 99 V N 3.735 123.668 119.914 0.032 0.000 2.694 99 V HA -0.072 4.048 4.120 -0.000 0.000 0.306 99 V C 0.732 176.840 176.094 0.024 0.000 1.054 99 V CA 0.610 62.941 62.300 0.052 0.000 1.161 99 V CB -0.152 31.716 31.823 0.076 0.000 0.916 99 V HN 0.509 nan 8.190 nan 0.000 0.490 100 Q N 3.034 122.844 119.800 0.017 0.000 2.325 100 Q HA 0.451 4.791 4.340 -0.000 0.000 0.262 100 Q C -0.926 175.059 176.000 -0.024 0.000 0.968 100 Q CA -0.571 55.231 55.803 -0.001 0.000 0.877 100 Q CB 2.074 30.812 28.738 0.001 0.000 1.253 100 Q HN 0.611 nan 8.270 nan 0.000 0.448 101 V N 5.102 125.002 119.914 -0.024 0.000 2.461 101 V HA 0.093 4.213 4.120 -0.000 0.000 0.275 101 V C 0.756 176.822 176.094 -0.046 0.000 1.047 101 V CA 0.155 62.431 62.300 -0.039 0.000 0.955 101 V CB 0.834 32.650 31.823 -0.013 0.000 0.988 101 V HN 0.796 nan 8.190 nan 0.000 0.471 102 L N 3.875 125.054 121.223 -0.072 0.000 2.693 102 L HA 0.247 4.587 4.340 -0.000 0.000 0.235 102 L C 0.797 177.622 176.870 -0.075 0.000 1.127 102 L CA 0.179 54.978 54.840 -0.068 0.000 0.914 102 L CB 0.389 42.403 42.059 -0.076 0.000 1.193 102 L HN 0.769 nan 8.230 nan 0.000 0.502 103 S N -1.494 114.155 115.700 -0.084 0.000 2.634 103 S HA 0.692 5.162 4.470 -0.000 0.000 0.296 103 S C -2.821 171.753 174.600 -0.043 0.000 1.104 103 S CA -1.541 56.605 58.200 -0.089 0.000 0.920 103 S CB 1.532 64.639 63.200 -0.155 0.000 1.111 103 S HN -0.234 nan 8.310 nan 0.000 0.493 104 P HA 0.205 nan 4.420 nan 0.000 0.268 104 P C -0.732 176.621 177.300 0.089 0.000 1.204 104 P CA -0.130 62.982 63.100 0.020 0.000 0.768 104 P CB 0.223 31.929 31.700 0.010 0.000 0.842 105 Q N 3.137 123.011 119.800 0.124 0.000 3.026 105 Q HA 0.273 4.613 4.340 -0.000 0.000 0.258 105 Q C -0.085 176.018 176.000 0.172 0.000 1.388 105 Q CA 0.412 56.361 55.803 0.244 0.000 1.000 105 Q CB -0.467 28.364 28.738 0.156 0.000 1.634 105 Q HN 0.497 nan 8.270 nan 0.000 0.571 106 I N 0.052 120.766 120.570 0.240 0.000 2.647 106 I HA 0.695 4.865 4.170 -0.000 0.000 0.295 106 I C -0.496 175.747 176.117 0.209 0.000 1.078 106 I CA -1.096 60.282 61.300 0.131 0.000 1.048 106 I CB 2.204 40.252 38.000 0.080 0.000 1.239 106 I HN 0.215 nan 8.210 nan 0.000 0.421 107 A N 4.704 127.576 122.820 0.087 0.000 2.430 107 A HA 0.896 5.216 4.320 -0.000 0.000 0.300 107 A C -1.174 176.388 177.584 -0.036 0.000 1.124 107 A CA -0.614 51.469 52.037 0.077 0.000 0.766 107 A CB 1.865 20.838 19.000 -0.044 0.000 1.328 107 A HN 0.384 nan 8.150 nan 0.000 0.424 108 V N 1.149 121.008 119.914 -0.091 0.000 2.384 108 V HA 0.467 4.587 4.120 -0.000 0.000 0.287 108 V C -0.487 175.441 176.094 -0.277 0.000 1.020 108 V CA -0.452 61.749 62.300 -0.165 0.000 0.850 108 V CB 1.233 32.991 31.823 -0.109 0.000 0.987 108 V HN 0.605 nan 8.190 nan 0.000 0.436 109 V N 4.168 123.818 119.914 -0.441 0.000 2.417 109 V HA 0.532 4.652 4.120 -0.000 0.000 0.291 109 V C 0.306 176.255 176.094 -0.241 0.000 1.024 109 V CA -0.253 61.776 62.300 -0.452 0.000 0.861 109 V CB 1.916 33.305 31.823 -0.724 0.000 0.985 109 V HN 0.938 nan 8.190 nan 0.000 0.436 110 T N 2.303 116.754 114.554 -0.173 0.000 2.918 110 T HA 0.314 4.664 4.350 -0.000 0.000 0.286 110 T C 1.105 175.462 174.700 -0.571 0.000 1.026 110 T CA -0.134 61.843 62.100 -0.205 0.000 1.031 110 T CB 1.249 69.953 68.868 -0.272 0.000 1.046 110 T HN 0.982 nan 8.240 nan 0.000 0.479 111 H N 0.728 119.194 119.070 -1.006 0.000 2.489 111 H HA -0.088 4.468 4.556 -0.000 0.000 0.295 111 H C 1.411 176.190 175.328 -0.915 0.000 1.082 111 H CA 1.789 56.691 56.048 -1.910 0.000 1.295 111 H CB -0.192 28.620 29.762 -1.583 0.000 1.380 111 H HN 0.555 nan 8.280 nan 0.000 0.548 112 D N 0.028 119.811 120.400 -1.028 0.000 2.352 112 D HA 0.033 4.673 4.640 -0.000 0.000 0.232 112 D C 1.676 177.775 176.300 -0.334 0.000 1.055 112 D CA 0.636 54.295 54.000 -0.569 0.000 0.891 112 D CB -0.605 39.874 40.800 -0.536 0.000 0.897 112 D HN 0.706 nan 8.370 nan 0.000 0.529 113 G N 0.146 108.764 108.800 -0.303 0.000 2.176 113 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.253 113 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.253 113 G C 0.348 175.133 174.900 -0.191 0.000 0.979 113 G CA 0.398 45.404 45.100 -0.156 0.000 0.641 113 G HN 0.778 nan 8.290 nan 0.000 0.530 114 S N -0.694 114.848 115.700 -0.264 0.000 2.584 114 S HA 0.739 5.209 4.470 -0.000 0.000 0.273 114 S C -0.058 174.300 174.600 -0.403 0.000 1.311 114 S CA -0.261 57.752 58.200 -0.311 0.000 1.034 114 S CB 2.758 65.795 63.200 -0.270 0.000 0.939 114 S HN 1.059 nan 8.310 nan 0.000 0.513 115 V N 2.895 122.419 119.914 -0.650 0.000 2.540 115 V HA 0.570 4.690 4.120 -0.000 0.000 0.302 115 V C -0.539 175.120 176.094 -0.726 0.000 1.035 115 V CA -0.666 61.160 62.300 -0.791 0.000 0.873 115 V CB 1.567 32.630 31.823 -1.267 0.000 0.992 115 V HN 0.982 nan 8.190 nan 0.000 0.428 116 M N 5.807 125.161 119.600 -0.410 0.000 2.181 116 M HA 0.691 5.171 4.480 -0.000 0.000 0.323 116 M C -1.773 174.502 176.300 -0.041 0.000 1.004 116 M CA -0.402 54.768 55.300 -0.216 0.000 0.941 116 M CB 1.340 33.853 32.600 -0.145 0.000 1.579 116 M HN 0.570 nan 8.290 nan 0.000 0.427 117 F N 6.980 126.851 119.950 -0.132 0.000 2.562 117 F HA 0.626 5.153 4.527 -0.000 0.000 0.319 117 F C -1.595 174.203 175.800 -0.004 0.000 1.154 117 F CA -1.286 56.697 58.000 -0.028 0.000 0.931 117 F CB 1.320 40.389 39.000 0.114 0.000 1.198 117 F HN 0.445 nan 8.300 nan 0.000 0.444 118 I N 7.959 128.252 120.570 -0.460 0.000 2.778 118 I HA 0.225 4.395 4.170 -0.000 0.000 0.285 118 I C -2.560 173.217 176.117 -0.566 0.000 1.236 118 I CA -1.801 59.255 61.300 -0.406 0.000 1.089 118 I CB 0.303 38.144 38.000 -0.264 0.000 1.601 118 I HN 0.284 nan 8.210 nan 0.000 0.573 119 P HA 0.208 nan 4.420 nan 0.000 0.271 119 P C -0.072 177.045 177.300 -0.304 0.000 1.233 119 P CA 0.045 62.808 63.100 -0.562 0.000 0.764 119 P CB 1.307 32.683 31.700 -0.540 0.000 0.825 120 A N 4.870 127.542 122.820 -0.246 0.000 2.331 120 A HA 0.529 4.849 4.320 -0.000 0.000 0.283 120 A C 0.266 177.709 177.584 -0.236 0.000 1.142 120 A CA -0.190 51.737 52.037 -0.184 0.000 0.812 120 A CB 0.426 19.350 19.000 -0.127 0.000 1.074 120 A HN 0.666 nan 8.150 nan 0.000 0.497 121 Q N 1.231 120.812 119.800 -0.364 0.000 2.522 121 Q HA 0.527 4.867 4.340 -0.000 0.000 0.285 121 Q C -1.202 174.642 176.000 -0.260 0.000 0.982 121 Q CA -0.965 54.656 55.803 -0.304 0.000 0.805 121 Q CB 1.645 30.209 28.738 -0.290 0.000 1.457 121 Q HN 0.694 nan 8.270 nan 0.000 0.394 122 R N 1.302 121.754 120.500 -0.080 0.000 2.295 122 R HA 0.572 4.912 4.340 -0.000 0.000 0.324 122 R C -1.624 174.740 176.300 0.108 0.000 0.968 122 R CA -0.614 55.505 56.100 0.031 0.000 0.837 122 R CB 1.020 31.335 30.300 0.024 0.000 1.133 122 R HN 0.668 nan 8.270 nan 0.000 0.450 123 L N 2.966 124.326 121.223 0.229 0.000 2.356 123 L HA 0.432 4.772 4.340 -0.000 0.000 0.277 123 L C -1.185 175.848 176.870 0.271 0.000 0.996 123 L CA -0.019 54.988 54.840 0.278 0.000 0.822 123 L CB 2.320 44.646 42.059 0.445 0.000 1.256 123 L HN 0.490 nan 8.230 nan 0.000 0.413 124 S N 5.578 121.392 115.700 0.191 0.000 2.457 124 S HA 0.731 5.201 4.470 -0.000 0.000 0.289 124 S C -0.669 174.051 174.600 0.201 0.000 1.163 124 S CA -0.325 57.959 58.200 0.140 0.000 1.078 124 S CB 0.312 63.541 63.200 0.049 0.000 0.987 124 S HN 0.526 nan 8.310 nan 0.000 0.482 125 F N -0.057 119.881 119.950 -0.019 0.000 2.643 125 F HA 0.692 5.219 4.527 0.000 0.000 0.314 125 F C -0.822 174.959 175.800 -0.032 0.000 1.096 125 F CA -1.683 56.295 58.000 -0.037 0.000 0.953 125 F CB 0.970 39.928 39.000 -0.070 0.000 1.345 125 F HN 0.263 nan 8.300 nan 0.000 0.468 126 M N 2.962 122.565 119.600 0.005 0.000 2.227 126 M HA 0.360 4.840 4.480 -0.000 0.000 0.349 126 M C -0.813 175.387 176.300 -0.166 0.000 1.443 126 M CA 0.073 55.326 55.300 -0.078 0.000 1.110 126 M CB 0.497 33.115 32.600 0.030 0.000 1.773 126 M HN 0.728 nan 8.290 nan 0.000 0.463 127 c N 3.938 122.396 118.600 -0.238 0.000 2.924 127 c HA 0.267 4.837 4.570 -0.000 0.000 0.400 127 c C -1.304 172.722 174.090 -0.108 0.000 1.032 127 c CA -1.001 55.204 56.329 -0.206 0.000 1.236 127 c CB 1.096 43.309 42.510 -0.495 0.000 1.660 127 c HN 0.885 nan 8.230 nan 0.000 0.510 128 D N 6.890 127.266 120.400 -0.039 0.000 2.339 128 D HA 0.388 5.028 4.640 -0.000 0.000 0.241 128 D C -1.425 174.864 176.300 -0.018 0.000 1.183 128 D CA -1.690 52.293 54.000 -0.027 0.000 0.859 128 D CB 1.528 42.317 40.800 -0.019 0.000 1.067 128 D HN 0.531 nan 8.370 nan 0.000 0.484 129 P HA 0.085 nan 4.420 nan 0.000 0.253 129 P C -0.259 176.994 177.300 -0.078 0.000 1.459 129 P CA -0.311 62.770 63.100 -0.031 0.000 0.908 129 P CB -0.198 31.529 31.700 0.045 0.000 1.470 130 T N 0.758 115.276 114.554 -0.060 0.000 2.871 130 T HA 0.304 4.654 4.350 -0.000 0.000 0.296 130 T C 1.522 176.168 174.700 -0.089 0.000 0.998 130 T CA 1.574 63.640 62.100 -0.056 0.000 1.162 130 T CB -0.071 68.774 68.868 -0.038 0.000 0.947 130 T HN 0.399 nan 8.240 nan 0.000 0.536 131 G N 2.150 110.904 108.800 -0.077 0.000 2.213 131 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.236 131 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.236 131 G C 1.110 175.939 174.900 -0.118 0.000 0.991 131 G CA 0.175 45.220 45.100 -0.091 0.000 0.629 131 G HN 0.685 nan 8.290 nan 0.000 0.517 132 V N 2.268 122.097 119.914 -0.141 0.000 2.568 132 V HA -0.068 4.052 4.120 -0.000 0.000 0.253 132 V C 2.146 178.237 176.094 -0.005 0.000 1.072 132 V CA 2.952 65.175 62.300 -0.128 0.000 1.084 132 V CB -0.199 31.591 31.823 -0.054 0.000 0.676 132 V HN 0.700 nan 8.190 nan 0.000 0.469 133 D N -0.240 120.161 120.400 0.001 0.000 2.352 133 D HA 0.069 4.709 4.640 -0.000 0.000 0.236 133 D C 0.630 176.924 176.300 -0.008 0.000 1.148 133 D CA 0.670 54.676 54.000 0.010 0.000 0.844 133 D CB -0.086 40.723 40.800 0.015 0.000 0.933 133 D HN 0.593 nan 8.370 nan 0.000 0.507 134 S N -0.706 114.979 115.700 -0.024 0.000 2.677 134 S HA 0.322 4.792 4.470 -0.000 0.000 0.304 134 S C 1.024 175.607 174.600 -0.028 0.000 1.108 134 S CA -0.632 57.552 58.200 -0.027 0.000 0.944 134 S CB 2.113 65.291 63.200 -0.036 0.000 1.127 134 S HN 0.113 nan 8.310 nan 0.000 0.511 135 E N 0.511 120.697 120.200 -0.023 0.000 2.152 135 E HA -0.134 4.216 4.350 -0.000 0.000 0.192 135 E C 1.049 177.633 176.600 -0.027 0.000 0.983 135 E CA 1.191 57.579 56.400 -0.020 0.000 0.818 135 E CB -0.430 29.261 29.700 -0.015 0.000 0.758 135 E HN 0.736 nan 8.360 nan 0.000 0.467 136 E N 1.094 121.272 120.200 -0.036 0.000 2.208 136 E HA 0.122 4.472 4.350 -0.000 0.000 0.193 136 E C 1.042 177.601 176.600 -0.070 0.000 0.988 136 E CA 0.743 57.117 56.400 -0.044 0.000 0.828 136 E CB -0.118 29.557 29.700 -0.041 0.000 0.763 136 E HN 0.443 nan 8.360 nan 0.000 0.478 137 G N 0.295 109.040 108.800 -0.091 0.000 2.741 137 G HA2 -0.009 3.951 3.960 -0.000 0.000 0.222 137 G HA3 -0.009 3.951 3.960 -0.000 0.000 0.222 137 G C -0.220 174.535 174.900 -0.241 0.000 1.364 137 G CA -0.609 44.393 45.100 -0.165 0.000 0.866 137 G HN 0.585 nan 8.290 nan 0.000 0.555 138 A N -1.159 121.380 122.820 -0.468 0.000 2.311 138 A HA 0.940 5.260 4.320 -0.000 0.000 0.334 138 A C 0.240 177.579 177.584 -0.408 0.000 1.139 138 A CA 0.573 52.308 52.037 -0.504 0.000 0.830 138 A CB 1.589 20.129 19.000 -0.767 0.000 1.234 138 A HN 1.643 nan 8.150 nan 0.000 0.483 139 T N 0.679 115.134 114.554 -0.165 0.000 2.881 139 T HA 0.515 4.865 4.350 -0.000 0.000 0.291 139 T C -0.828 173.936 174.700 0.106 0.000 0.990 139 T CA -0.192 61.912 62.100 0.006 0.000 0.976 139 T CB 0.548 69.415 68.868 -0.002 0.000 0.970 139 T HN 0.727 nan 8.240 nan 0.000 0.438 140 c N 2.297 121.047 118.600 0.250 0.000 2.913 140 c HA 1.036 5.606 4.570 -0.000 0.000 0.322 140 c C -0.158 174.063 174.090 0.218 0.000 1.292 140 c CA -0.490 55.996 56.329 0.262 0.000 1.649 140 c CB 1.427 44.157 42.510 0.367 0.000 2.139 140 c HN 1.065 nan 8.230 nan 0.000 0.475 141 A N 0.447 123.396 122.820 0.215 0.000 2.547 141 A HA 0.808 5.128 4.320 -0.000 0.000 0.297 141 A C -1.572 175.999 177.584 -0.022 0.000 1.056 141 A CA -0.394 51.676 52.037 0.054 0.000 0.688 141 A CB 1.502 20.519 19.000 0.027 0.000 1.282 141 A HN 1.415 nan 8.150 nan 0.000 0.400 142 V N 2.080 121.825 119.914 -0.281 0.000 2.808 142 V HA 0.605 4.725 4.120 -0.000 0.000 0.308 142 V C -1.154 174.629 176.094 -0.518 0.000 1.099 142 V CA -0.740 61.282 62.300 -0.465 0.000 0.920 142 V CB 2.044 33.303 31.823 -0.940 0.000 1.014 142 V HN 0.911 nan 8.190 nan 0.000 0.425 143 K N 5.683 125.796 120.400 -0.480 0.000 2.130 143 K HA 0.622 4.942 4.320 -0.000 0.000 0.268 143 K C -1.540 174.574 176.600 -0.810 0.000 0.983 143 K CA -0.158 55.859 56.287 -0.449 0.000 0.893 143 K CB 1.656 33.979 32.500 -0.295 0.000 1.066 143 K HN 0.547 nan 8.250 nan 0.000 0.450 144 F N 0.480 120.211 119.950 -0.366 0.000 2.493 144 F HA 0.580 5.107 4.527 -0.000 0.000 0.329 144 F C 0.685 176.324 175.800 -0.269 0.000 1.126 144 F CA -0.492 57.357 58.000 -0.251 0.000 0.937 144 F CB 2.385 41.423 39.000 0.064 0.000 1.146 144 F HN 0.650 nan 8.300 nan 0.000 0.442 145 G N 0.411 109.159 108.800 -0.087 0.000 2.608 145 G HA2 0.388 4.348 3.960 -0.000 0.000 0.291 145 G HA3 0.388 4.348 3.960 -0.000 0.000 0.291 145 G C -1.495 173.666 174.900 0.435 0.000 1.425 145 G CA -0.924 44.271 45.100 0.159 0.000 0.787 145 G HN 0.550 nan 8.290 nan 0.000 0.484 146 S N -0.527 115.441 115.700 0.448 0.000 2.558 146 S HA 0.038 4.508 4.470 -0.000 0.000 0.288 146 S C 0.988 175.958 174.600 0.617 0.000 1.318 146 S CA -0.024 58.481 58.200 0.509 0.000 1.056 146 S CB 0.179 63.679 63.200 0.500 0.000 0.853 146 S HN 0.550 nan 8.310 nan 0.000 0.505 147 W N 4.479 125.954 121.300 0.291 0.000 2.494 147 W HA 0.006 4.666 4.660 -0.000 0.000 0.286 147 W C 1.355 177.921 176.519 0.078 0.000 1.218 147 W CA 1.333 58.748 57.345 0.118 0.000 1.313 147 W CB 0.069 29.560 29.460 0.052 0.000 1.105 147 W HN 0.718 nan 8.180 nan 0.000 0.561 148 V N -3.221 116.839 119.914 0.243 0.000 3.604 148 V HA 0.262 4.382 4.120 -0.000 0.000 0.277 148 V C -0.471 175.668 176.094 0.074 0.000 1.399 148 V CA -0.092 62.241 62.300 0.056 0.000 1.034 148 V CB -0.799 30.982 31.823 -0.071 0.000 0.824 148 V HN -0.045 nan 8.190 nan 0.000 0.439 149 Y N 2.770 123.252 120.300 0.304 0.000 2.330 149 Y HA 0.695 5.245 4.550 -0.000 0.000 0.336 149 Y C 1.143 177.000 175.900 -0.072 0.000 1.036 149 Y CA -0.077 58.109 58.100 0.144 0.000 1.125 149 Y CB 1.614 40.163 38.460 0.148 0.000 1.194 149 Y HN 0.315 nan 8.280 nan 0.000 0.469 150 S N 0.710 116.283 115.700 -0.211 0.000 2.634 150 S HA 0.238 4.708 4.470 -0.000 0.000 0.261 150 S C 1.540 175.978 174.600 -0.270 0.000 1.271 150 S CA -0.294 57.518 58.200 -0.647 0.000 0.985 150 S CB 0.946 63.852 63.200 -0.490 0.000 0.968 150 S HN 0.938 nan 8.310 nan 0.000 0.568 151 G N -0.355 108.212 108.800 -0.387 0.000 2.501 151 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.220 151 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.220 151 G C 0.654 175.379 174.900 -0.292 0.000 1.114 151 G CA 0.321 45.229 45.100 -0.319 0.000 0.757 151 G HN 0.627 nan 8.290 nan 0.000 0.559 152 F N 0.455 120.368 119.950 -0.062 0.000 2.502 152 F HA 0.190 4.717 4.527 -0.000 0.000 0.298 152 F C 2.384 178.178 175.800 -0.011 0.000 1.111 152 F CA 0.919 58.902 58.000 -0.028 0.000 1.445 152 F CB 0.187 39.170 39.000 -0.028 0.000 1.081 152 F HN 0.194 nan 8.300 nan 0.000 0.558 153 E N -0.704 119.584 120.200 0.146 0.000 2.354 153 E HA 0.301 4.651 4.350 -0.000 0.000 0.203 153 E C 0.138 176.731 176.600 -0.012 0.000 0.841 153 E CA 0.343 56.792 56.400 0.082 0.000 1.046 153 E CB 0.768 30.582 29.700 0.190 0.000 1.040 153 E HN 0.103 nan 8.360 nan 0.000 0.504 154 I N 1.751 122.335 120.570 0.023 0.000 2.439 154 I HA 0.257 4.427 4.170 -0.000 0.000 0.283 154 I C -1.034 175.100 176.117 0.029 0.000 1.023 154 I CA -0.819 60.495 61.300 0.023 0.000 1.100 154 I CB 1.562 39.603 38.000 0.069 0.000 1.238 154 I HN -0.052 nan 8.210 nan 0.000 0.445 155 D N 6.536 126.950 120.400 0.023 0.000 2.229 155 D HA 0.620 5.260 4.640 -0.000 0.000 0.249 155 D C -0.796 175.534 176.300 0.049 0.000 1.027 155 D CA -0.069 53.941 54.000 0.017 0.000 0.923 155 D CB 1.545 42.349 40.800 0.007 0.000 1.174 155 D HN 0.273 nan 8.370 nan 0.000 0.443 156 L N 1.837 123.089 121.223 0.049 0.000 2.303 156 L HA 0.612 4.952 4.340 -0.000 0.000 0.266 156 L C 0.081 176.981 176.870 0.050 0.000 1.011 156 L CA -0.905 53.973 54.840 0.065 0.000 0.818 156 L CB 1.804 43.910 42.059 0.080 0.000 1.326 156 L HN 0.456 nan 8.230 nan 0.000 0.435 157 K N -0.418 120.013 120.400 0.051 0.000 2.579 157 K HA 0.640 4.960 4.320 -0.000 0.000 0.284 157 K C -1.372 175.248 176.600 0.032 0.000 0.990 157 K CA -0.720 55.590 56.287 0.038 0.000 0.880 157 K CB 2.212 34.731 32.500 0.032 0.000 1.488 157 K HN 0.599 nan 8.250 nan 0.000 0.425 158 T N -1.730 112.840 114.554 0.027 0.000 2.912 158 T HA 0.323 4.673 4.350 -0.000 0.000 0.288 158 T C -0.101 174.604 174.700 0.009 0.000 1.030 158 T CA -0.685 61.425 62.100 0.016 0.000 1.020 158 T CB 1.508 70.395 68.868 0.031 0.000 1.056 158 T HN 0.513 nan 8.240 nan 0.000 0.480 159 D N 0.384 120.784 120.400 -0.001 0.000 2.305 159 D HA 0.150 4.790 4.640 -0.000 0.000 0.206 159 D C 0.722 177.024 176.300 0.002 0.000 0.974 159 D CA 0.909 54.908 54.000 -0.001 0.000 0.871 159 D CB 0.621 41.416 40.800 -0.009 0.000 0.947 159 D HN 0.692 nan 8.370 nan 0.000 0.516 160 T N -0.957 113.601 114.554 0.006 0.000 2.802 160 T HA 0.149 4.499 4.350 -0.000 0.000 0.311 160 T C -1.072 173.639 174.700 0.019 0.000 1.405 160 T CA -0.659 61.447 62.100 0.010 0.000 1.016 160 T CB 1.679 70.551 68.868 0.007 0.000 1.352 160 T HN -0.360 nan 8.240 nan 0.000 0.498 161 D N 1.340 121.751 120.400 0.019 0.000 2.349 161 D HA 0.110 4.750 4.640 -0.000 0.000 0.214 161 D C 0.339 176.651 176.300 0.021 0.000 1.063 161 D CA 0.257 54.272 54.000 0.024 0.000 0.847 161 D CB 0.576 41.387 40.800 0.019 0.000 0.933 161 D HN 0.455 nan 8.370 nan 0.000 0.513 162 Q N 1.356 121.166 119.800 0.017 0.000 2.303 162 Q HA 0.268 4.608 4.340 -0.000 0.000 0.257 162 Q C -0.574 175.436 176.000 0.017 0.000 0.941 162 Q CA -0.378 55.432 55.803 0.012 0.000 0.931 162 Q CB 1.644 30.386 28.738 0.007 0.000 1.215 162 Q HN -0.150 nan 8.270 nan 0.000 0.437 163 V N 3.567 123.490 119.914 0.016 0.000 2.715 163 V HA -0.039 4.081 4.120 -0.000 0.000 0.299 163 V C 0.171 176.269 176.094 0.007 0.000 1.054 163 V CA -0.073 62.240 62.300 0.023 0.000 1.077 163 V CB 1.249 33.079 31.823 0.011 0.000 0.972 163 V HN 0.771 nan 8.190 nan 0.000 0.484 164 D N 3.744 124.145 120.400 0.001 0.000 2.336 164 D HA 0.211 4.851 4.640 -0.000 0.000 0.249 164 D C 0.421 176.724 176.300 0.005 0.000 1.213 164 D CA 0.196 54.193 54.000 -0.006 0.000 0.870 164 D CB 0.690 41.474 40.800 -0.027 0.000 1.076 164 D HN 0.437 nan 8.370 nan 0.000 0.483 165 L N 2.827 124.065 121.223 0.024 0.000 2.808 165 L HA 0.070 4.410 4.340 -0.000 0.000 0.246 165 L C 1.907 178.837 176.870 0.100 0.000 1.153 165 L CA -0.054 54.822 54.840 0.060 0.000 0.956 165 L CB 0.092 42.150 42.059 -0.003 0.000 1.270 165 L HN 0.369 nan 8.230 nan 0.000 0.528 166 S N -2.045 113.696 115.700 0.069 0.000 2.522 166 S HA -0.032 4.438 4.470 -0.000 0.000 0.227 166 S C 1.466 176.123 174.600 0.094 0.000 0.986 166 S CA 0.567 58.811 58.200 0.074 0.000 0.929 166 S CB -0.006 63.225 63.200 0.051 0.000 0.769 166 S HN 0.264 nan 8.310 nan 0.000 0.529 167 S N 0.329 116.090 115.700 0.102 0.000 2.568 167 S HA 0.309 4.779 4.470 -0.000 0.000 0.232 167 S C -0.224 174.458 174.600 0.137 0.000 0.975 167 S CA -0.716 57.548 58.200 0.108 0.000 0.949 167 S CB -0.311 62.945 63.200 0.093 0.000 0.829 167 S HN 0.663 nan 8.310 nan 0.000 0.479 168 Y N 2.447 122.784 120.300 0.062 0.000 2.425 168 Y HA 0.205 4.755 4.550 -0.000 0.000 0.331 168 Y C 0.067 176.053 175.900 0.143 0.000 1.157 168 Y CA -0.982 57.172 58.100 0.088 0.000 1.372 168 Y CB 0.184 38.681 38.460 0.062 0.000 1.253 168 Y HN 0.275 nan 8.280 nan 0.000 0.536 169 Y N 6.169 126.097 120.300 -0.621 0.000 2.677 169 Y HA 0.226 4.776 4.550 -0.000 0.000 0.335 169 Y C 0.933 176.768 175.900 -0.108 0.000 1.162 169 Y CA -0.423 57.488 58.100 -0.315 0.000 1.483 169 Y CB 0.560 38.817 38.460 -0.339 0.000 1.209 169 Y HN 0.789 nan 8.280 nan 0.000 0.528 170 A N 3.571 126.231 122.820 -0.267 0.000 2.121 170 A HA -0.064 4.256 4.320 -0.000 0.000 0.218 170 A C 1.628 178.965 177.584 -0.412 0.000 1.154 170 A CA 1.589 53.496 52.037 -0.216 0.000 0.679 170 A CB -0.259 18.678 19.000 -0.105 0.000 0.795 170 A HN 0.628 nan 8.150 nan 0.000 0.458 171 S N -0.533 114.557 115.700 -1.017 0.000 2.664 171 S HA 0.218 4.688 4.470 -0.000 0.000 0.245 171 S C 0.513 174.782 174.600 -0.550 0.000 1.019 171 S CA -0.042 57.727 58.200 -0.719 0.000 0.996 171 S CB 0.010 62.870 63.200 -0.568 0.000 0.878 171 S HN 0.503 nan 8.310 nan 0.000 0.493 172 S N 1.892 117.343 115.700 -0.415 0.000 2.559 172 S HA 0.048 4.518 4.470 -0.000 0.000 0.282 172 S C 1.405 176.024 174.600 0.033 0.000 1.336 172 S CA -0.081 58.159 58.200 0.067 0.000 1.037 172 S CB 0.405 63.728 63.200 0.205 0.000 0.853 172 S HN 0.207 nan 8.310 nan 0.000 0.523 173 K N 2.032 122.447 120.400 0.024 0.000 2.280 173 K HA -0.035 4.285 4.320 -0.000 0.000 0.202 173 K C -0.383 175.938 176.600 -0.465 0.000 1.047 173 K CA 1.165 57.303 56.287 -0.248 0.000 0.942 173 K CB -0.275 31.997 32.500 -0.379 0.000 0.739 173 K HN 0.651 nan 8.250 nan 0.000 0.457 174 Y N 1.333 121.745 120.300 0.188 0.000 2.350 174 Y HA 0.167 4.717 4.550 -0.000 0.000 0.338 174 Y C 0.120 176.171 175.900 0.251 0.000 0.961 174 Y CA -1.477 56.762 58.100 0.233 0.000 1.100 174 Y CB 1.284 39.921 38.460 0.294 0.000 1.179 174 Y HN -0.007 nan 8.280 nan 0.000 0.454 175 E N 2.960 123.325 120.200 0.275 0.000 2.301 175 E HA 0.437 4.787 4.350 -0.000 0.000 0.275 175 E C -0.858 175.781 176.600 0.065 0.000 1.030 175 E CA -0.705 55.782 56.400 0.145 0.000 0.852 175 E CB 1.300 31.047 29.700 0.078 0.000 1.060 175 E HN 0.364 nan 8.360 nan 0.000 0.401 176 I N 4.066 124.519 120.570 -0.195 0.000 2.371 176 I HA 0.031 4.201 4.170 -0.000 0.000 0.290 176 I C 1.089 177.153 176.117 -0.088 0.000 1.028 176 I CA -0.310 60.878 61.300 -0.187 0.000 1.345 176 I CB 0.812 38.534 38.000 -0.462 0.000 1.407 176 I HN 0.805 nan 8.210 nan 0.000 0.501 177 L N 4.236 125.451 121.223 -0.013 0.000 2.145 177 L HA 0.025 4.365 4.340 -0.000 0.000 0.201 177 L C 0.918 177.775 176.870 -0.022 0.000 1.075 177 L CA 0.783 55.616 54.840 -0.013 0.000 0.773 177 L CB -0.161 41.899 42.059 0.001 0.000 0.936 177 L HN 0.804 nan 8.230 nan 0.000 0.451 178 S N -1.310 114.382 115.700 -0.014 0.000 2.596 178 S HA 0.811 5.281 4.470 -0.000 0.000 0.270 178 S C -1.081 173.509 174.600 -0.017 0.000 1.155 178 S CA -0.342 57.848 58.200 -0.018 0.000 0.827 178 S CB 2.580 65.775 63.200 -0.008 0.000 1.130 178 S HN 0.125 nan 8.310 nan 0.000 0.467 179 A N 1.342 124.148 122.820 -0.023 0.000 2.480 179 A HA 0.784 5.104 4.320 -0.000 0.000 0.289 179 A C -0.267 177.305 177.584 -0.020 0.000 1.044 179 A CA -0.278 51.742 52.037 -0.028 0.000 0.761 179 A CB 0.987 19.958 19.000 -0.049 0.000 1.289 179 A HN 1.714 nan 8.150 nan 0.000 0.401 180 T N -0.245 114.297 114.554 -0.020 0.000 2.942 180 T HA 0.797 5.147 4.350 -0.000 0.000 0.289 180 T C -0.662 174.030 174.700 -0.013 0.000 1.044 180 T CA -0.640 61.456 62.100 -0.008 0.000 1.023 180 T CB 1.650 70.517 68.868 -0.003 0.000 1.123 180 T HN 1.091 nan 8.240 nan 0.000 0.512 181 Q N 0.234 120.045 119.800 0.019 0.000 2.295 181 Q HA 0.600 4.940 4.340 -0.000 0.000 0.259 181 Q C -1.679 174.355 176.000 0.056 0.000 0.966 181 Q CA -0.910 54.924 55.803 0.051 0.000 0.763 181 Q CB 1.720 30.549 28.738 0.151 0.000 1.283 181 Q HN 0.648 nan 8.270 nan 0.000 0.445 182 T N 1.600 116.182 114.554 0.047 0.000 2.928 182 T HA 0.382 4.732 4.350 -0.000 0.000 0.296 182 T C -0.667 174.058 174.700 0.042 0.000 1.000 182 T CA -0.767 61.355 62.100 0.037 0.000 0.989 182 T CB 1.658 70.538 68.868 0.020 0.000 1.005 182 T HN 0.623 nan 8.240 nan 0.000 0.442 183 R N 2.440 122.965 120.500 0.042 0.000 2.585 183 R HA 0.177 4.517 4.340 -0.000 0.000 0.275 183 R C -0.442 175.872 176.300 0.022 0.000 1.018 183 R CA 0.516 56.638 56.100 0.037 0.000 1.072 183 R CB 0.380 30.699 30.300 0.031 0.000 0.953 183 R HN 0.646 nan 8.270 nan 0.000 0.419 184 Q N 2.129 121.939 119.800 0.018 0.000 2.421 184 Q HA 0.408 4.747 4.340 -0.000 0.000 0.280 184 Q C -1.466 174.526 176.000 -0.014 0.000 1.085 184 Q CA -1.110 54.695 55.803 0.004 0.000 0.807 184 Q CB 2.948 31.688 28.738 0.004 0.000 1.405 184 Q HN 0.346 nan 8.270 nan 0.000 0.419 185 V N 2.317 122.207 119.914 -0.040 0.000 2.357 185 V HA 0.251 4.371 4.120 -0.000 0.000 0.284 185 V C -0.547 175.431 176.094 -0.192 0.000 1.018 185 V CA -0.763 61.467 62.300 -0.117 0.000 0.841 185 V CB 1.382 33.141 31.823 -0.106 0.000 0.991 185 V HN 0.605 nan 8.190 nan 0.000 0.437 186 Q N 3.805 123.442 119.800 -0.271 0.000 2.278 186 Q HA 0.434 4.774 4.340 -0.000 0.000 0.257 186 Q C -0.613 175.028 176.000 -0.599 0.000 0.928 186 Q CA -0.303 55.240 55.803 -0.434 0.000 0.932 186 Q CB 1.573 29.965 28.738 -0.577 0.000 1.221 186 Q HN 0.676 nan 8.270 nan 0.000 0.434 187 H N 3.315 122.205 119.070 -0.300 0.000 2.683 187 H HA 0.229 4.785 4.556 -0.000 0.000 0.270 187 H C -0.564 174.649 175.328 -0.191 0.000 1.201 187 H CA -0.219 55.731 56.048 -0.164 0.000 1.277 187 H CB 0.104 29.819 29.762 -0.078 0.000 1.400 187 H HN 0.514 nan 8.280 nan 0.000 0.504 188 Y N 0.606 120.957 120.300 0.085 0.000 2.336 188 Y HA -0.064 4.486 4.550 -0.000 0.000 0.331 188 Y C 1.845 177.763 175.900 0.030 0.000 1.211 188 Y CA -0.238 57.872 58.100 0.016 0.000 1.346 188 Y CB 0.982 39.390 38.460 -0.087 0.000 1.271 188 Y HN 0.475 nan 8.280 nan 0.000 0.538 189 S N 0.155 115.964 115.700 0.182 0.000 2.442 189 S HA -0.212 4.258 4.470 -0.000 0.000 0.236 189 S C 1.951 176.597 174.600 0.077 0.000 1.007 189 S CA 1.171 59.432 58.200 0.101 0.000 0.965 189 S CB -0.646 62.595 63.200 0.069 0.000 0.773 189 S HN 0.946 nan 8.310 nan 0.000 0.504 190 C N 0.301 119.640 119.300 0.065 0.000 2.435 190 C HA 0.186 4.646 4.460 -0.000 0.000 0.279 190 C C 1.052 176.068 174.990 0.043 0.000 1.321 190 C CA -1.247 57.779 59.018 0.014 0.000 1.752 190 C CB -1.646 26.052 27.740 -0.071 0.000 1.959 190 C HN 0.506 nan 8.230 nan 0.000 0.500 191 C N 0.703 120.064 119.300 0.102 0.000 2.446 191 C HA 0.465 4.925 4.460 -0.000 0.000 0.329 191 C C -1.244 173.852 174.990 0.176 0.000 1.166 191 C CA -0.538 58.565 59.018 0.142 0.000 1.341 191 C CB 1.120 28.984 27.740 0.207 0.000 1.970 191 C HN 0.277 nan 8.230 nan 0.000 0.452 192 P HA -0.086 nan 4.420 nan 0.000 0.218 192 P C 0.149 177.566 177.300 0.195 0.000 1.149 192 P CA 1.209 64.401 63.100 0.153 0.000 0.817 192 P CB 0.261 32.033 31.700 0.121 0.000 0.785 193 E N 1.032 121.347 120.200 0.193 0.000 2.289 193 E HA 0.165 4.515 4.350 -0.000 0.000 0.278 193 E C -2.123 174.479 176.600 0.002 0.000 1.032 193 E CA -2.228 54.258 56.400 0.144 0.000 0.854 193 E CB 0.238 30.017 29.700 0.132 0.000 1.046 193 E HN 0.210 nan 8.360 nan 0.000 0.409 194 P HA 0.005 nan 4.420 nan 0.000 0.272 194 P C -1.215 175.885 177.300 -0.333 0.000 1.223 194 P CA 0.238 63.157 63.100 -0.300 0.000 0.784 194 P CB 0.439 31.838 31.700 -0.502 0.000 0.923 195 Y N 1.011 121.237 120.300 -0.123 0.000 2.364 195 Y HA 0.349 4.899 4.550 -0.000 0.000 0.340 195 Y C 0.679 176.591 175.900 0.019 0.000 0.975 195 Y CA -0.978 57.140 58.100 0.030 0.000 1.089 195 Y CB 1.467 40.040 38.460 0.189 0.000 1.192 195 Y HN 0.120 nan 8.280 nan 0.000 0.454 196 I N 3.202 123.860 120.570 0.147 0.000 2.428 196 I HA 0.295 4.465 4.170 -0.000 0.000 0.296 196 I C -0.437 175.768 176.117 0.147 0.000 0.985 196 I CA -0.680 60.671 61.300 0.086 0.000 1.260 196 I CB 1.204 39.220 38.000 0.026 0.000 1.389 196 I HN 0.742 nan 8.210 nan 0.000 0.484 197 D N 3.622 124.071 120.400 0.082 0.000 2.570 197 D HA 0.555 5.195 4.640 -0.000 0.000 0.244 197 D C -1.388 174.941 176.300 0.049 0.000 1.178 197 D CA -0.615 53.403 54.000 0.029 0.000 0.881 197 D CB 2.005 42.747 40.800 -0.097 0.000 1.453 197 D HN 0.116 nan 8.370 nan 0.000 0.447 198 V N 1.368 121.338 119.914 0.094 0.000 2.384 198 V HA 0.421 4.541 4.120 -0.000 0.000 0.287 198 V C -0.483 175.678 176.094 0.112 0.000 1.020 198 V CA -0.807 61.578 62.300 0.141 0.000 0.850 198 V CB 0.982 32.957 31.823 0.253 0.000 0.987 198 V HN 0.629 nan 8.190 nan 0.000 0.436 199 N N 4.230 122.952 118.700 0.036 0.000 2.426 199 N HA 0.348 5.088 4.740 -0.000 0.000 0.257 199 N C -0.921 174.551 175.510 -0.063 0.000 1.002 199 N CA -0.400 52.632 53.050 -0.030 0.000 0.942 199 N CB 1.275 39.748 38.487 -0.024 0.000 1.112 199 N HN 0.573 nan 8.380 nan 0.000 0.499 200 L N 5.223 126.355 121.223 -0.151 0.000 2.260 200 L HA 0.477 4.817 4.340 -0.000 0.000 0.289 200 L C -1.185 175.587 176.870 -0.162 0.000 1.057 200 L CA -0.442 54.256 54.840 -0.237 0.000 0.811 200 L CB 0.823 42.602 42.059 -0.467 0.000 1.184 200 L HN 0.288 nan 8.230 nan 0.000 0.429 201 V N 6.193 126.053 119.914 -0.091 0.000 2.384 201 V HA 0.526 4.646 4.120 -0.000 0.000 0.287 201 V C -0.363 175.725 176.094 -0.010 0.000 1.020 201 V CA -0.650 61.632 62.300 -0.029 0.000 0.850 201 V CB 1.684 33.502 31.823 -0.007 0.000 0.987 201 V HN 0.497 nan 8.190 nan 0.000 0.436 202 V N 5.229 125.172 119.914 0.048 0.000 2.487 202 V HA 0.481 4.601 4.120 -0.000 0.000 0.298 202 V C -0.159 176.070 176.094 0.226 0.000 1.028 202 V CA -1.007 61.350 62.300 0.095 0.000 0.860 202 V CB 1.837 33.695 31.823 0.059 0.000 0.991 202 V HN 0.806 nan 8.190 nan 0.000 0.427 203 K N 5.546 126.044 120.400 0.164 0.000 2.213 203 K HA 0.747 5.067 4.320 -0.000 0.000 0.270 203 K C -1.005 175.717 176.600 0.203 0.000 1.002 203 K CA -0.265 56.101 56.287 0.131 0.000 0.868 203 K CB 1.586 34.106 32.500 0.033 0.000 1.093 203 K HN 0.672 nan 8.250 nan 0.000 0.454 204 F N 0.025 119.968 119.950 -0.011 0.000 2.645 204 F HA 0.637 5.164 4.527 -0.000 0.000 0.310 204 F C -1.052 174.783 175.800 0.059 0.000 1.102 204 F CA -1.322 56.684 58.000 0.011 0.000 0.952 204 F CB 1.480 40.484 39.000 0.006 0.000 1.326 204 F HN 0.452 nan 8.300 nan 0.000 0.456 205 R N 0.460 121.076 120.500 0.194 0.000 2.764 205 R HA 0.479 4.819 4.340 -0.000 0.000 0.270 205 R C -1.588 174.894 176.300 0.304 0.000 1.014 205 R CA -0.996 55.181 56.100 0.128 0.000 0.904 205 R CB 1.799 32.113 30.300 0.024 0.000 1.236 205 R HN 0.798 nan 8.270 nan 0.000 0.466 206 E N 2.021 122.355 120.200 0.222 0.000 2.465 206 E HA -0.035 4.315 4.350 -0.000 0.000 0.260 206 E C -0.386 176.215 176.600 0.002 0.000 0.980 206 E CA 0.086 56.513 56.400 0.044 0.000 0.927 206 E CB 0.574 30.274 29.700 0.001 0.000 0.934 206 E HN 0.417 nan 8.360 nan 0.000 0.459 207 R N 3.394 123.858 120.500 -0.060 0.000 2.458 207 R HA 0.085 4.425 4.340 -0.000 0.000 0.303 207 R C -0.085 176.197 176.300 -0.030 0.000 1.013 207 R CA -0.128 55.957 56.100 -0.026 0.000 1.026 207 R CB 0.457 30.731 30.300 -0.042 0.000 0.948 207 R HN 0.392 nan 8.270 nan 0.000 0.417 208 R N 2.783 123.276 120.500 -0.012 0.000 2.522 208 R HA 0.472 4.812 4.340 -0.000 0.000 0.283 208 R C -0.884 175.410 176.300 -0.009 0.000 1.074 208 R CA -0.254 55.837 56.100 -0.014 0.000 0.925 208 R CB 1.241 31.534 30.300 -0.011 0.000 1.205 208 R HN 0.706 nan 8.270 nan 0.000 0.436 209 A N 0.000 122.813 122.820 -0.011 0.000 2.254 209 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 209 A CA 0.000 52.032 52.037 -0.009 0.000 0.836 209 A CB 0.000 18.994 19.000 -0.010 0.000 0.831 209 A HN 0.000 nan 8.150 nan 0.000 0.486