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 2gnb_1_B DATA FIRST_RESID 2 DATA SEQUENCE DSLSFGFPTF PSDQKNLIFQ GDAQIKNNAV QLTKTDSNGN PVASTVGRIL DATA SEQUENCE FSAQVHLWEK SSSRVANFQS QFSFSLKSPL SNGADGIAFF IAPPDTTIPS DATA SEQUENCE GSGGGLLGLF APGTAQNTSA NQVIAVEFDT FXXXXXXXXX XXYPHIGIDV DATA SEQUENCE NSIRSVKTVK WDRRDGQSLN VLVTFNPSTR NLDVVATYSD GTRYEVSYEV DATA SEQUENCE DVRSVLPEWV RVGFSAASGE QYQTHTLESW SFTSTLLYT 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 0.000 176.325 176.300 0.041 0.000 2.045 2 D CA 0.000 54.036 54.000 0.060 0.000 0.868 2 D CB 0.000 40.810 40.800 0.017 0.000 0.688 3 S N 0.429 116.167 115.700 0.064 0.000 2.542 3 S HA 0.812 5.374 4.470 0.153 0.000 0.293 3 S C -1.147 173.510 174.600 0.095 0.000 1.089 3 S CA -0.753 57.481 58.200 0.056 0.000 0.961 3 S CB 2.857 66.070 63.200 0.022 0.000 1.062 3 S HN 0.148 nan 8.310 nan 0.000 0.483 4 L N 1.613 122.899 121.223 0.105 0.000 2.513 4 L HA 0.853 5.285 4.340 0.153 0.000 0.261 4 L C -1.016 175.906 176.870 0.086 0.000 0.945 4 L CA 0.209 55.141 54.840 0.153 0.000 0.848 4 L CB 2.061 44.280 42.059 0.267 0.000 1.334 4 L HN 1.202 nan 8.230 nan 0.000 0.407 5 S N 2.901 118.631 115.700 0.049 0.000 2.556 5 S HA 0.942 5.504 4.470 0.153 0.000 0.271 5 S C -1.119 173.431 174.600 -0.084 0.000 1.135 5 S CA -0.558 57.567 58.200 -0.126 0.000 0.858 5 S CB 1.686 64.801 63.200 -0.141 0.000 1.114 5 S HN 1.080 nan 8.310 nan 0.000 0.468 6 F N -1.482 118.332 119.950 -0.227 0.000 2.678 6 F HA 0.937 5.554 4.527 0.150 0.000 0.308 6 F C -0.424 175.153 175.800 -0.372 0.000 1.118 6 F CA -0.616 57.159 58.000 -0.375 0.000 0.959 6 F CB 1.148 39.750 39.000 -0.663 0.000 1.305 6 F HN 0.967 nan 8.300 nan 0.000 0.443 7 G N 1.039 109.736 108.800 -0.172 0.000 2.740 7 G HA2 0.607 4.658 3.960 0.153 0.000 0.296 7 G HA3 0.607 4.658 3.960 0.153 0.000 0.296 7 G C -2.395 172.352 174.900 -0.255 0.000 1.439 7 G CA -0.699 44.313 45.100 -0.146 0.000 1.066 7 G HN 0.509 nan 8.290 nan 0.000 0.527 8 F N 2.861 122.760 119.950 -0.085 0.000 2.359 8 F HA 0.361 4.995 4.527 0.179 0.000 0.370 8 F C -1.649 173.995 175.800 -0.261 0.000 1.077 8 F CA -2.258 55.581 58.000 -0.268 0.000 1.136 8 F CB 2.598 41.194 39.000 -0.674 0.000 1.387 8 F HN 0.289 nan 8.300 nan 0.000 0.468 9 P HA -0.064 nan 4.420 nan 0.000 0.220 9 P C 0.302 177.594 177.300 -0.014 0.000 1.148 9 P CA 1.319 64.419 63.100 0.000 0.000 0.803 9 P CB 0.249 31.948 31.700 -0.002 0.000 0.782 10 T N -5.341 109.171 114.554 -0.071 0.000 2.754 10 T HA 0.532 4.974 4.350 0.153 0.000 0.296 10 T C -1.239 173.377 174.700 -0.139 0.000 1.205 10 T CA -0.701 61.382 62.100 -0.028 0.000 1.009 10 T CB 0.832 69.744 68.868 0.073 0.000 1.368 10 T HN -0.309 nan 8.240 nan 0.000 0.509 11 F N 1.399 121.476 119.950 0.211 0.000 2.449 11 F HA 0.474 5.107 4.527 0.176 0.000 0.344 11 F C -2.575 173.336 175.800 0.186 0.000 1.180 11 F CA -2.128 56.010 58.000 0.231 0.000 1.209 11 F CB 1.107 40.203 39.000 0.160 0.000 1.440 11 F HN 0.286 nan 8.300 nan 0.000 0.526 12 P HA 0.001 nan 4.420 nan 0.000 0.268 12 P C 0.855 178.294 177.300 0.231 0.000 1.208 12 P CA 0.264 63.493 63.100 0.215 0.000 0.777 12 P CB 0.804 32.601 31.700 0.163 0.000 0.875 13 S N -0.362 115.434 115.700 0.160 0.000 2.474 13 S HA -0.142 4.420 4.470 0.153 0.000 0.235 13 S C 0.768 175.446 174.600 0.129 0.000 0.997 13 S CA 0.780 59.057 58.200 0.127 0.000 0.949 13 S CB -0.743 62.498 63.200 0.068 0.000 0.766 13 S HN 0.476 nan 8.310 nan 0.000 0.517 14 D N 2.195 122.677 120.400 0.137 0.000 2.483 14 D HA 0.216 4.947 4.640 0.153 0.000 0.220 14 D C -0.406 175.999 176.300 0.175 0.000 1.173 14 D CA -0.137 53.938 54.000 0.125 0.000 0.964 14 D CB 0.091 40.947 40.800 0.094 0.000 1.046 14 D HN 0.144 nan 8.370 nan 0.000 0.517 15 Q N 2.282 122.212 119.800 0.215 0.000 2.309 15 Q HA 0.368 4.800 4.340 0.153 0.000 0.264 15 Q C 0.344 176.467 176.000 0.205 0.000 1.008 15 Q CA -0.667 55.301 55.803 0.274 0.000 0.853 15 Q CB 2.153 31.138 28.738 0.412 0.000 1.314 15 Q HN 0.290 nan 8.270 nan 0.000 0.448 16 K N 0.575 121.069 120.400 0.157 0.000 2.511 16 K HA 0.213 4.625 4.320 0.153 0.000 0.209 16 K C 0.153 176.758 176.600 0.009 0.000 1.301 16 K CA 0.151 56.485 56.287 0.079 0.000 0.967 16 K CB 0.889 33.416 32.500 0.046 0.000 1.109 16 K HN 0.402 nan 8.250 nan 0.000 0.561 17 N N 0.983 119.681 118.700 -0.004 0.000 2.273 17 N HA 0.174 5.006 4.740 0.153 0.000 0.231 17 N C -0.296 175.045 175.510 -0.283 0.000 1.134 17 N CA 0.075 52.992 53.050 -0.222 0.000 0.856 17 N CB 1.145 39.416 38.487 -0.360 0.000 1.068 17 N HN 0.058 nan 8.380 nan 0.000 0.510 18 L N 1.143 122.286 121.223 -0.135 0.000 2.322 18 L HA 0.542 4.973 4.340 0.153 0.000 0.281 18 L C -0.070 176.577 176.870 -0.371 0.000 1.014 18 L CA -0.666 53.996 54.840 -0.296 0.000 0.815 18 L CB 2.182 43.953 42.059 -0.480 0.000 1.247 18 L HN -0.166 nan 8.230 nan 0.000 0.421 19 I N 3.102 123.462 120.570 -0.351 0.000 2.297 19 I HA 0.233 4.495 4.170 0.153 0.000 0.291 19 I C -0.663 175.285 176.117 -0.281 0.000 1.033 19 I CA -0.194 60.978 61.300 -0.213 0.000 1.253 19 I CB 0.582 38.502 38.000 -0.134 0.000 1.396 19 I HN 0.325 nan 8.210 nan 0.000 0.476 20 F N 5.240 125.174 119.950 -0.026 0.000 2.404 20 F HA 0.418 5.050 4.527 0.175 0.000 0.345 20 F C 0.508 176.291 175.800 -0.028 0.000 1.110 20 F CA -0.252 57.730 58.000 -0.030 0.000 1.130 20 F CB 0.943 39.923 39.000 -0.033 0.000 1.129 20 F HN 0.397 nan 8.300 nan 0.000 0.500 21 Q N 1.503 121.382 119.800 0.132 0.000 2.413 21 Q HA 0.624 5.056 4.340 0.153 0.000 0.276 21 Q C 0.423 176.451 176.000 0.047 0.000 1.099 21 Q CA -0.613 55.228 55.803 0.063 0.000 0.814 21 Q CB 2.537 31.288 28.738 0.022 0.000 1.379 21 Q HN 0.889 nan 8.270 nan 0.000 0.436 22 G N 1.952 110.763 108.800 0.018 0.000 2.550 22 G HA2 -0.295 3.757 3.960 0.153 0.000 0.277 22 G HA3 -0.295 3.757 3.960 0.153 0.000 0.277 22 G C -0.161 174.744 174.900 0.007 0.000 1.190 22 G CA 0.306 45.406 45.100 0.000 0.000 0.971 22 G HN 0.759 nan 8.290 nan 0.000 0.559 23 D N 1.861 122.261 120.400 -0.001 0.000 2.328 23 D HA 0.421 5.152 4.640 0.153 0.000 0.221 23 D C 1.408 177.710 176.300 0.004 0.000 1.072 23 D CA 0.792 54.788 54.000 -0.006 0.000 0.850 23 D CB -0.045 40.748 40.800 -0.012 0.000 0.922 23 D HN 0.866 nan 8.370 nan 0.000 0.516 24 A N 1.597 124.443 122.820 0.044 0.000 2.540 24 A HA 0.268 4.680 4.320 0.153 0.000 0.239 24 A C 0.533 178.154 177.584 0.061 0.000 1.061 24 A CA 0.299 52.392 52.037 0.093 0.000 0.758 24 A CB 0.137 19.242 19.000 0.176 0.000 0.991 24 A HN 0.261 nan 8.150 nan 0.000 0.502 25 Q N 1.287 121.086 119.800 -0.002 0.000 2.633 25 Q HA 0.578 5.010 4.340 0.153 0.000 0.289 25 Q C -1.540 174.411 176.000 -0.082 0.000 0.940 25 Q CA -1.061 54.623 55.803 -0.199 0.000 0.785 25 Q CB 0.795 29.407 28.738 -0.210 0.000 1.467 25 Q HN 0.425 nan 8.270 nan 0.000 0.401 26 I N 1.455 121.952 120.570 -0.123 0.000 2.395 26 I HA 0.418 4.679 4.170 0.153 0.000 0.289 26 I C -0.628 175.486 176.117 -0.005 0.000 1.023 26 I CA -0.396 60.902 61.300 -0.003 0.000 1.350 26 I CB 1.000 39.040 38.000 0.067 0.000 1.409 26 I HN 0.564 nan 8.210 nan 0.000 0.507 27 K N 4.524 124.941 120.400 0.028 0.000 2.581 27 K HA 0.328 4.740 4.320 0.153 0.000 0.249 27 K C -0.288 176.347 176.600 0.058 0.000 0.966 27 K CA -0.915 55.390 56.287 0.030 0.000 0.811 27 K CB 1.605 34.113 32.500 0.014 0.000 1.223 27 K HN 0.731 nan 8.250 nan 0.000 0.438 28 N N 3.092 121.829 118.700 0.062 0.000 2.738 28 N HA -0.198 4.634 4.740 0.153 0.000 0.249 28 N C -0.424 175.150 175.510 0.107 0.000 1.047 28 N CA 0.978 54.072 53.050 0.074 0.000 0.707 28 N CB -1.043 37.481 38.487 0.062 0.000 0.937 28 N HN 0.911 nan 8.380 nan 0.000 0.545 29 N N -3.194 115.587 118.700 0.135 0.000 2.741 29 N HA -0.223 4.609 4.740 0.153 0.000 0.251 29 N C -0.038 175.635 175.510 0.271 0.000 1.112 29 N CA 1.509 54.675 53.050 0.195 0.000 0.750 29 N CB -1.157 37.422 38.487 0.153 0.000 1.119 29 N HN 0.783 nan 8.380 nan 0.000 0.561 30 A N -0.876 122.076 122.820 0.219 0.000 2.566 30 A HA 0.739 5.151 4.320 0.153 0.000 0.292 30 A C -0.293 177.310 177.584 0.032 0.000 1.112 30 A CA -0.499 51.661 52.037 0.205 0.000 0.707 30 A CB 1.894 20.980 19.000 0.144 0.000 1.302 30 A HN -0.026 nan 8.150 nan 0.000 0.409 31 V N 2.266 122.069 119.914 -0.184 0.000 2.383 31 V HA 0.318 4.530 4.120 0.153 0.000 0.275 31 V C -0.566 175.459 176.094 -0.115 0.000 1.036 31 V CA -0.439 61.709 62.300 -0.254 0.000 0.889 31 V CB 1.295 32.771 31.823 -0.578 0.000 0.985 31 V HN 0.776 nan 8.190 nan 0.000 0.459 32 Q N 4.990 124.766 119.800 -0.040 0.000 2.465 32 Q HA 0.395 4.827 4.340 0.153 0.000 0.237 32 Q C 0.781 176.784 176.000 0.006 0.000 1.051 32 Q CA -0.203 55.600 55.803 0.001 0.000 0.874 32 Q CB 1.591 30.337 28.738 0.014 0.000 1.207 32 Q HN 0.689 nan 8.270 nan 0.000 0.508 33 L N 0.809 122.035 121.223 0.004 0.000 2.017 33 L HA -0.116 4.316 4.340 0.153 0.000 0.208 33 L C 1.246 178.124 176.870 0.013 0.000 1.073 33 L CA 1.283 56.119 54.840 -0.007 0.000 0.745 33 L CB -0.327 41.703 42.059 -0.049 0.000 0.894 33 L HN 0.469 nan 8.230 nan 0.000 0.432 34 T N -2.294 112.303 114.554 0.072 0.000 2.929 34 T HA 0.259 4.701 4.350 0.153 0.000 0.284 34 T C -0.187 174.551 174.700 0.065 0.000 1.014 34 T CA -0.911 61.238 62.100 0.082 0.000 1.051 34 T CB 2.042 71.032 68.868 0.203 0.000 1.028 34 T HN -0.022 nan 8.240 nan 0.000 0.485 35 K N 1.360 121.780 120.400 0.032 0.000 2.436 35 K HA 0.263 4.675 4.320 0.153 0.000 0.275 35 K C -0.023 176.580 176.600 0.006 0.000 0.999 35 K CA -0.095 56.196 56.287 0.007 0.000 0.980 35 K CB 0.103 32.595 32.500 -0.015 0.000 0.919 35 K HN 0.938 nan 8.250 nan 0.000 0.484 36 T N 0.494 115.045 114.554 -0.004 0.000 2.900 36 T HA 0.250 4.692 4.350 0.153 0.000 0.295 36 T C -0.399 174.289 174.700 -0.021 0.000 1.044 36 T CA -1.126 60.970 62.100 -0.007 0.000 0.995 36 T CB 1.429 70.303 68.868 0.010 0.000 1.072 36 T HN 0.664 nan 8.240 nan 0.000 0.473 37 D N 1.679 122.063 120.400 -0.027 0.000 2.325 37 D HA 0.359 5.090 4.640 0.153 0.000 0.262 37 D C 1.966 178.257 176.300 -0.016 0.000 1.263 37 D CA 0.075 54.059 54.000 -0.028 0.000 1.020 37 D CB -0.411 40.368 40.800 -0.034 0.000 1.117 37 D HN 0.691 nan 8.370 nan 0.000 0.545 38 S N -1.364 114.327 115.700 -0.015 0.000 2.382 38 S HA -0.159 4.403 4.470 0.153 0.000 0.228 38 S C 2.045 176.643 174.600 -0.003 0.000 1.027 38 S CA 1.998 60.193 58.200 -0.009 0.000 0.991 38 S CB -1.706 61.489 63.200 -0.009 0.000 0.823 38 S HN 0.768 nan 8.310 nan 0.000 0.469 39 N N 0.431 119.130 118.700 -0.001 0.000 2.512 39 N HA 0.335 5.167 4.740 0.153 0.000 0.183 39 N C 1.682 177.198 175.510 0.011 0.000 1.073 39 N CA 1.156 54.210 53.050 0.006 0.000 0.911 39 N CB -0.712 nan 38.487 nan 0.000 0.964 39 N HN 1.583 nan 8.380 nan 0.000 0.447 40 G N -0.842 107.963 108.800 0.009 0.000 2.131 40 G HA2 -0.194 3.858 3.960 0.153 0.000 0.223 40 G HA3 -0.194 3.858 3.960 0.153 0.000 0.223 40 G C -0.343 174.571 174.900 0.023 0.000 0.990 40 G CA 0.093 45.203 45.100 0.016 0.000 0.671 40 G HN 0.751 nan 8.290 nan 0.000 0.521 41 N N 1.783 120.495 118.700 0.021 0.000 2.487 41 N HA 0.519 5.350 4.740 0.153 0.000 0.292 41 N C -2.451 173.077 175.510 0.030 0.000 1.108 41 N CA -1.597 51.476 53.050 0.038 0.000 0.956 41 N CB 1.983 40.495 38.487 0.042 0.000 1.176 41 N HN 0.108 nan 8.380 nan 0.000 0.484 42 P HA 0.020 nan 4.420 nan 0.000 0.271 42 P C -0.631 176.589 177.300 -0.134 0.000 1.218 42 P CA -0.151 62.998 63.100 0.083 0.000 0.780 42 P CB 1.082 32.929 31.700 0.246 0.000 0.901 43 V N -0.962 118.816 119.914 -0.227 0.000 3.113 43 V HA 0.890 5.102 4.120 0.153 0.000 0.316 43 V C -0.092 175.765 176.094 -0.396 0.000 1.125 43 V CA -1.337 60.671 62.300 -0.487 0.000 1.026 43 V CB 1.187 32.862 31.823 -0.246 0.000 1.080 43 V HN 0.712 nan 8.190 nan 0.000 0.444 44 A N 0.640 123.213 122.820 -0.412 0.000 2.272 44 A HA 0.668 5.079 4.320 0.153 0.000 0.275 44 A C 0.781 178.350 177.584 -0.026 0.000 1.096 44 A CA 0.248 52.235 52.037 -0.082 0.000 0.822 44 A CB -0.043 18.954 19.000 -0.005 0.000 1.088 44 A HN 2.174 nan 8.150 nan 0.000 0.495 45 S N -0.722 114.996 115.700 0.029 0.000 3.436 45 S HA -0.102 4.460 4.470 0.153 0.000 0.393 45 S C -0.054 174.546 174.600 0.000 0.000 0.914 45 S CA 1.123 59.332 58.200 0.014 0.000 1.317 45 S CB -1.555 61.646 63.200 0.000 0.000 0.920 45 S HN 1.618 nan 8.310 nan 0.000 0.564 46 T N 0.758 115.319 114.554 0.011 0.000 2.956 46 T HA 0.649 5.090 4.350 0.153 0.000 0.312 46 T C -0.897 173.795 174.700 -0.014 0.000 1.151 46 T CA -0.451 61.649 62.100 -0.001 0.000 1.024 46 T CB 1.544 70.417 68.868 0.008 0.000 1.140 46 T HN 0.301 nan 8.240 nan 0.000 0.473 47 V N 2.761 122.657 119.914 -0.031 0.000 2.841 47 V HA 0.954 5.166 4.120 0.153 0.000 0.310 47 V C 0.394 176.457 176.094 -0.052 0.000 1.090 47 V CA -0.459 61.806 62.300 -0.059 0.000 0.930 47 V CB 2.004 33.788 31.823 -0.066 0.000 1.014 47 V HN 1.229 nan 8.190 nan 0.000 0.425 48 G N 3.306 112.065 108.800 -0.069 0.000 2.718 48 G HA2 0.823 4.875 3.960 0.153 0.000 0.295 48 G HA3 0.823 4.875 3.960 0.153 0.000 0.295 48 G C -1.580 173.293 174.900 -0.046 0.000 1.421 48 G CA -0.810 44.268 45.100 -0.036 0.000 0.902 48 G HN 0.623 nan 8.290 nan 0.000 0.501 49 R N -0.320 120.176 120.500 -0.007 0.000 2.710 49 R HA 0.675 5.107 4.340 0.153 0.000 0.270 49 R C -0.981 175.325 176.300 0.010 0.000 1.021 49 R CA -0.942 55.167 56.100 0.014 0.000 0.889 49 R CB 2.375 32.689 30.300 0.023 0.000 1.243 49 R HN 0.748 nan 8.270 nan 0.000 0.464 50 I N -1.346 119.215 120.570 -0.015 0.000 2.769 50 I HA 0.626 4.888 4.170 0.153 0.000 0.298 50 I C -1.256 174.802 176.117 -0.099 0.000 1.128 50 I CA -1.257 59.951 61.300 -0.154 0.000 1.031 50 I CB 2.142 39.958 38.000 -0.308 0.000 1.235 50 I HN 0.172 nan 8.210 nan 0.000 0.423 51 L N 4.016 125.164 121.223 -0.126 0.000 2.409 51 L HA 0.497 4.929 4.340 0.153 0.000 0.262 51 L C -0.802 176.071 176.870 0.004 0.000 0.992 51 L CA -0.432 54.361 54.840 -0.078 0.000 0.817 51 L CB 2.044 44.035 42.059 -0.113 0.000 1.350 51 L HN 0.648 nan 8.230 nan 0.000 0.411 52 F N 0.759 120.688 119.950 -0.036 0.000 2.443 52 F HA 0.148 4.755 4.527 0.134 0.000 0.353 52 F C 1.661 177.373 175.800 -0.146 0.000 1.101 52 F CA 0.640 58.557 58.000 -0.139 0.000 1.226 52 F CB 1.510 40.297 39.000 -0.354 0.000 1.140 52 F HN 0.679 nan 8.300 nan 0.000 0.557 53 S N 4.182 119.373 115.700 -0.848 0.000 2.353 53 S HA -0.080 4.482 4.470 0.153 0.000 0.222 53 S C 0.966 175.337 174.600 -0.382 0.000 1.035 53 S CA 0.923 58.784 58.200 -0.566 0.000 1.025 53 S CB -0.566 62.281 63.200 -0.589 0.000 0.902 53 S HN 0.846 nan 8.310 nan 0.000 0.440 54 A N 1.800 124.350 122.820 -0.450 0.000 2.488 54 A HA 0.340 4.752 4.320 0.153 0.000 0.249 54 A C 0.088 177.759 177.584 0.146 0.000 1.083 54 A CA -0.219 51.798 52.037 -0.034 0.000 0.768 54 A CB 0.058 19.160 19.000 0.171 0.000 1.017 54 A HN 0.698 nan 8.150 nan 0.000 0.496 55 Q N 0.882 120.767 119.800 0.142 0.000 2.352 55 Q HA 0.378 4.810 4.340 0.153 0.000 0.260 55 Q C -0.638 175.607 176.000 0.408 0.000 0.976 55 Q CA -0.240 55.709 55.803 0.243 0.000 0.881 55 Q CB 1.262 30.134 28.738 0.224 0.000 1.235 55 Q HN 0.527 nan 8.270 nan 0.000 0.419 56 V N 2.207 122.305 119.914 0.307 0.000 2.407 56 V HA 0.068 4.280 4.120 0.153 0.000 0.278 56 V C -0.173 175.954 176.094 0.055 0.000 1.037 56 V CA -0.451 61.987 62.300 0.229 0.000 0.900 56 V CB 1.001 32.913 31.823 0.148 0.000 0.983 56 V HN 0.742 nan 8.190 nan 0.000 0.459 57 H N 4.247 123.090 119.070 -0.379 0.000 3.109 57 H HA 0.131 4.778 4.556 0.151 0.000 0.266 57 H C 0.820 175.899 175.328 -0.415 0.000 1.334 57 H CA -0.676 54.773 56.048 -0.998 0.000 1.456 57 H CB 0.889 29.907 29.762 -1.239 0.000 1.587 57 H HN 0.625 nan 8.280 nan 0.000 0.500 58 L N 7.077 128.215 121.223 -0.142 0.000 2.056 58 L HA -0.014 4.418 4.340 0.153 0.000 0.207 58 L C 0.074 177.023 176.870 0.133 0.000 1.078 58 L CA 1.094 55.976 54.840 0.070 0.000 0.749 58 L CB -0.002 42.173 42.059 0.193 0.000 0.901 58 L HN 0.628 nan 8.230 nan 0.000 0.433 59 W N -1.391 119.766 121.300 -0.239 0.000 3.074 59 W HA 0.510 5.259 4.660 0.148 0.000 0.332 59 W C -1.144 175.173 176.519 -0.336 0.000 1.253 59 W CA -0.994 56.205 57.345 -0.242 0.000 1.180 59 W CB 0.695 30.107 29.460 -0.080 0.000 1.445 59 W HN -0.061 nan 8.180 nan 0.000 0.573 60 E N 1.085 121.199 120.200 -0.144 0.000 2.244 60 E HA 0.374 4.816 4.350 0.153 0.000 0.260 60 E C 0.959 177.596 176.600 0.061 0.000 0.884 60 E CA 0.142 56.415 56.400 -0.211 0.000 0.777 60 E CB 1.854 31.400 29.700 -0.257 0.000 1.197 60 E HN 0.598 nan 8.360 nan 0.000 0.416 61 K N 1.894 122.297 120.400 0.004 0.000 2.032 61 K HA -0.146 4.265 4.320 0.153 0.000 0.209 61 K C 1.827 178.513 176.600 0.144 0.000 1.048 61 K CA 2.251 58.653 56.287 0.193 0.000 0.927 61 K CB -0.948 31.628 32.500 0.128 0.000 0.712 61 K HN 0.478 nan 8.250 nan 0.000 0.441 62 S N 1.210 116.965 115.700 0.091 0.000 2.359 62 S HA -0.185 4.377 4.470 0.153 0.000 0.222 62 S C 2.361 177.023 174.600 0.104 0.000 1.038 62 S CA 2.190 60.444 58.200 0.090 0.000 1.051 62 S CB -0.435 62.813 63.200 0.081 0.000 0.944 62 S HN 0.892 nan 8.310 nan 0.000 0.433 63 S N 0.557 116.320 115.700 0.104 0.000 2.603 63 S HA 0.214 4.776 4.470 0.153 0.000 0.220 63 S C 0.806 175.506 174.600 0.168 0.000 0.967 63 S CA 0.744 59.027 58.200 0.139 0.000 0.920 63 S CB -0.086 63.187 63.200 0.120 0.000 0.773 63 S HN 0.456 nan 8.310 nan 0.000 0.529 64 S N 0.658 116.450 115.700 0.154 0.000 3.682 64 S HA -0.183 4.379 4.470 0.153 0.000 0.354 64 S C 0.020 174.714 174.600 0.158 0.000 1.034 64 S CA 0.316 58.616 58.200 0.168 0.000 1.084 64 S CB -1.504 61.784 63.200 0.146 0.000 0.903 64 S HN 0.800 nan 8.310 nan 0.000 0.470 65 R N -0.075 120.489 120.500 0.107 0.000 2.732 65 R HA 0.787 5.219 4.340 0.153 0.000 0.278 65 R C -0.630 175.709 176.300 0.065 0.000 0.976 65 R CA -0.764 55.347 56.100 0.019 0.000 0.963 65 R CB 1.906 32.111 30.300 -0.159 0.000 1.150 65 R HN 0.169 nan 8.270 nan 0.000 0.478 66 V N 1.151 121.098 119.914 0.055 0.000 2.841 66 V HA 0.465 4.677 4.120 0.153 0.000 0.310 66 V C -0.321 175.842 176.094 0.115 0.000 1.090 66 V CA -1.116 61.268 62.300 0.141 0.000 0.930 66 V CB 1.925 33.857 31.823 0.182 0.000 1.014 66 V HN 0.956 nan 8.190 nan 0.000 0.425 67 A N 3.016 125.942 122.820 0.177 0.000 2.425 67 A HA 0.422 4.834 4.320 0.153 0.000 0.249 67 A C 0.167 177.912 177.584 0.268 0.000 1.084 67 A CA -0.092 52.059 52.037 0.189 0.000 0.781 67 A CB -0.077 19.062 19.000 0.232 0.000 1.019 67 A HN 0.970 nan 8.150 nan 0.000 0.490 68 N N 1.435 120.208 118.700 0.122 0.000 2.425 68 N HA 0.588 5.420 4.740 0.153 0.000 0.268 68 N C -0.954 174.594 175.510 0.063 0.000 0.991 68 N CA -0.501 52.555 53.050 0.011 0.000 0.931 68 N CB 0.470 38.915 38.487 -0.069 0.000 1.130 68 N HN 0.548 nan 8.380 nan 0.000 0.493 69 F N 0.814 120.789 119.950 0.041 0.000 2.603 69 F HA 0.545 5.171 4.527 0.164 0.000 0.317 69 F C -1.225 174.490 175.800 -0.142 0.000 1.066 69 F CA -0.949 56.969 58.000 -0.138 0.000 0.941 69 F CB 1.430 40.367 39.000 -0.105 0.000 1.291 69 F HN 0.300 nan 8.300 nan 0.000 0.472 70 Q N 1.326 121.101 119.800 -0.042 0.000 2.285 70 Q HA 0.505 4.936 4.340 0.153 0.000 0.269 70 Q C -1.523 174.453 176.000 -0.040 0.000 1.030 70 Q CA -0.999 54.791 55.803 -0.023 0.000 0.788 70 Q CB 2.350 31.028 28.738 -0.101 0.000 1.266 70 Q HN 0.811 nan 8.270 nan 0.000 0.438 71 S N 2.337 118.145 115.700 0.180 0.000 2.707 71 S HA 0.254 4.816 4.470 0.153 0.000 0.312 71 S C -1.213 173.563 174.600 0.293 0.000 1.116 71 S CA -0.448 57.949 58.200 0.329 0.000 1.078 71 S CB 0.936 64.259 63.200 0.204 0.000 0.997 71 S HN 0.478 nan 8.310 nan 0.000 0.477 72 Q N 4.665 124.667 119.800 0.337 0.000 2.307 72 Q HA 0.587 5.018 4.340 0.153 0.000 0.262 72 Q C -1.370 174.898 176.000 0.447 0.000 0.961 72 Q CA -0.515 55.405 55.803 0.195 0.000 0.882 72 Q CB 1.005 29.803 28.738 0.100 0.000 1.264 72 Q HN 0.735 nan 8.270 nan 0.000 0.446 73 F N -0.478 119.611 119.950 0.231 0.000 2.686 73 F HA 0.751 5.392 4.527 0.191 0.000 0.311 73 F C -1.087 174.786 175.800 0.121 0.000 1.128 73 F CA -1.064 57.078 58.000 0.237 0.000 0.946 73 F CB 1.191 40.332 39.000 0.235 0.000 1.336 73 F HN 0.327 nan 8.300 nan 0.000 0.457 74 S N 1.204 117.105 115.700 0.336 0.000 2.541 74 S HA 0.899 5.461 4.470 0.153 0.000 0.280 74 S C -1.286 173.456 174.600 0.236 0.000 1.112 74 S CA -0.606 57.677 58.200 0.139 0.000 0.925 74 S CB 1.843 65.085 63.200 0.071 0.000 1.067 74 S HN 1.405 nan 8.310 nan 0.000 0.479 75 F N -0.624 119.361 119.950 0.057 0.000 2.685 75 F HA 0.916 5.546 4.527 0.171 0.000 0.315 75 F C -0.916 174.921 175.800 0.061 0.000 1.126 75 F CA -0.747 57.276 58.000 0.038 0.000 0.950 75 F CB 1.257 40.254 39.000 -0.004 0.000 1.360 75 F HN 0.833 nan 8.300 nan 0.000 0.469 76 S N 1.231 117.107 115.700 0.294 0.000 2.546 76 S HA 0.835 5.397 4.470 0.153 0.000 0.274 76 S C -1.695 173.074 174.600 0.282 0.000 1.121 76 S CA -0.883 57.437 58.200 0.199 0.000 0.887 76 S CB 1.776 65.040 63.200 0.107 0.000 1.094 76 S HN 0.884 nan 8.310 nan 0.000 0.474 77 L N 1.668 123.030 121.223 0.231 0.000 2.341 77 L HA 0.662 5.094 4.340 0.153 0.000 0.278 77 L C -0.375 176.525 176.870 0.051 0.000 1.005 77 L CA -0.663 54.251 54.840 0.123 0.000 0.818 77 L CB 1.942 44.104 42.059 0.172 0.000 1.259 77 L HN 0.656 nan 8.230 nan 0.000 0.418 78 K N 1.856 122.259 120.400 0.004 0.000 2.427 78 K HA 0.712 5.124 4.320 0.153 0.000 0.252 78 K C -1.184 175.413 176.600 -0.006 0.000 0.931 78 K CA -0.597 55.693 56.287 0.006 0.000 0.793 78 K CB 2.540 35.053 32.500 0.022 0.000 1.211 78 K HN 0.492 nan 8.250 nan 0.000 0.426 79 S N 1.954 117.648 115.700 -0.011 0.000 2.563 79 S HA 0.310 4.872 4.470 0.153 0.000 0.279 79 S C -2.267 172.315 174.600 -0.031 0.000 1.155 79 S CA -1.042 57.145 58.200 -0.022 0.000 0.928 79 S CB 1.214 64.366 63.200 -0.080 0.000 1.107 79 S HN 0.502 nan 8.310 nan 0.000 0.462 80 P HA 0.096 nan 4.420 nan 0.000 0.225 80 P C 0.365 177.635 177.300 -0.051 0.000 1.156 80 P CA 0.292 63.386 63.100 -0.010 0.000 0.787 80 P CB 0.044 31.764 31.700 0.034 0.000 0.802 81 L N 0.646 121.798 121.223 -0.119 0.000 2.464 81 L HA 0.080 4.511 4.340 0.153 0.000 0.264 81 L C 2.027 178.835 176.870 -0.104 0.000 1.199 81 L CA 0.039 54.789 54.840 -0.150 0.000 0.818 81 L CB 0.186 42.066 42.059 -0.298 0.000 1.102 81 L HN -0.048 nan 8.230 nan 0.000 0.473 82 S N -0.574 115.077 115.700 -0.082 0.000 2.527 82 S HA -0.023 4.539 4.470 0.153 0.000 0.222 82 S C 0.583 175.149 174.600 -0.058 0.000 0.985 82 S CA 0.061 58.226 58.200 -0.058 0.000 0.921 82 S CB -0.305 62.870 63.200 -0.041 0.000 0.772 82 S HN 0.825 nan 8.310 nan 0.000 0.529 83 N N 1.212 119.866 118.700 -0.076 0.000 2.733 83 N HA 0.288 5.120 4.740 0.153 0.000 0.271 83 N C -0.038 175.426 175.510 -0.076 0.000 1.720 83 N CA -0.331 52.685 53.050 -0.056 0.000 0.803 83 N CB 0.289 38.753 38.487 -0.038 0.000 1.208 83 N HN 0.206 nan 8.380 nan 0.000 0.498 84 G N 0.097 108.851 108.800 -0.076 0.000 2.432 84 G HA2 0.510 4.561 3.960 0.153 0.000 0.239 84 G HA3 0.510 4.561 3.960 0.153 0.000 0.239 84 G C -0.422 174.482 174.900 0.006 0.000 1.291 84 G CA 0.063 45.117 45.100 -0.075 0.000 0.863 84 G HN 0.733 nan 8.290 nan 0.000 0.560 85 A N 1.297 124.143 122.820 0.043 0.000 2.593 85 A HA 0.705 5.117 4.320 0.153 0.000 0.290 85 A C 0.272 178.001 177.584 0.242 0.000 1.126 85 A CA -0.533 51.580 52.037 0.126 0.000 0.695 85 A CB 1.285 20.336 19.000 0.085 0.000 1.290 85 A HN 0.502 nan 8.150 nan 0.000 0.414 86 D N -0.537 120.023 120.400 0.267 0.000 2.431 86 D HA 0.390 5.122 4.640 0.153 0.000 0.227 86 D C 0.755 177.169 176.300 0.190 0.000 1.030 86 D CA 1.619 55.719 54.000 0.166 0.000 0.897 86 D CB 1.236 42.085 40.800 0.082 0.000 1.058 86 D HN 1.125 nan 8.370 nan 0.000 0.500 87 G N 0.772 109.723 108.800 0.251 0.000 2.352 87 G HA2 0.239 4.291 3.960 0.153 0.000 0.302 87 G HA3 0.239 4.291 3.960 0.153 0.000 0.302 87 G C -1.997 172.900 174.900 -0.005 0.000 1.370 87 G CA -0.784 44.437 45.100 0.202 0.000 0.918 87 G HN 0.086 nan 8.290 nan 0.000 0.610 88 I N -0.028 120.557 120.570 0.026 0.000 2.689 88 I HA 0.855 5.117 4.170 0.153 0.000 0.299 88 I C -0.205 175.923 176.117 0.020 0.000 1.059 88 I CA -1.049 60.189 61.300 -0.103 0.000 1.055 88 I CB 1.962 39.788 38.000 -0.291 0.000 1.243 88 I HN 1.406 nan 8.210 nan 0.000 0.425 89 A N 5.653 128.490 122.820 0.028 0.000 2.515 89 A HA 0.637 5.049 4.320 0.153 0.000 0.298 89 A C -1.733 175.925 177.584 0.123 0.000 1.059 89 A CA -0.425 51.679 52.037 0.112 0.000 0.698 89 A CB 1.287 20.285 19.000 -0.002 0.000 1.289 89 A HN 0.624 nan 8.150 nan 0.000 0.404 90 F N 3.233 123.155 119.950 -0.046 0.000 2.408 90 F HA 0.760 5.382 4.527 0.158 0.000 0.344 90 F C -0.900 174.820 175.800 -0.134 0.000 1.112 90 F CA -1.540 56.167 58.000 -0.488 0.000 1.096 90 F CB 0.747 39.484 39.000 -0.439 0.000 1.129 90 F HN 0.571 nan 8.300 nan 0.000 0.486 91 F N 5.304 124.513 119.950 -1.237 0.000 2.626 91 F HA 0.808 5.253 4.527 -0.135 0.000 0.311 91 F C -1.949 173.308 175.800 -0.906 0.000 1.088 91 F CA -2.136 55.342 58.000 -0.869 0.000 0.949 91 F CB 1.035 39.734 39.000 -0.501 0.000 1.322 91 F HN 0.272 nan 8.300 nan 0.000 0.461 92 I N 2.243 122.480 120.570 -0.555 0.000 2.466 92 I HA 0.821 5.082 4.170 0.153 0.000 0.289 92 I C -0.430 175.568 176.117 -0.199 0.000 1.026 92 I CA -0.867 60.145 61.300 -0.480 0.000 1.078 92 I CB 1.496 39.296 38.000 -0.334 0.000 1.249 92 I HN 1.048 nan 8.210 nan 0.000 0.429 93 A N 6.869 129.579 122.820 -0.183 0.000 2.588 93 A HA 0.881 5.293 4.320 0.153 0.000 0.290 93 A C -2.983 174.583 177.584 -0.031 0.000 1.136 93 A CA -1.637 50.380 52.037 -0.034 0.000 0.681 93 A CB 1.493 20.550 19.000 0.096 0.000 1.282 93 A HN 0.383 nan 8.150 nan 0.000 0.421 94 P HA 0.204 nan 4.420 nan 0.000 0.267 94 P C -2.005 175.297 177.300 0.003 0.000 1.200 94 P CA -0.685 62.427 63.100 0.021 0.000 0.772 94 P CB 0.259 31.974 31.700 0.025 0.000 0.855 95 P HA -0.218 nan 4.420 nan 0.000 0.217 95 P C 0.560 177.845 177.300 -0.024 0.000 1.151 95 P CA 1.655 64.749 63.100 -0.009 0.000 0.849 95 P CB -0.228 31.470 31.700 -0.004 0.000 0.787 96 D N -2.726 117.664 120.400 -0.018 0.000 2.336 96 D HA -0.000 4.731 4.640 0.153 0.000 0.228 96 D C 0.261 176.551 176.300 -0.016 0.000 1.120 96 D CA 0.035 54.022 54.000 -0.022 0.000 0.839 96 D CB -1.322 39.465 40.800 -0.023 0.000 0.932 96 D HN -0.016 nan 8.370 nan 0.000 0.509 97 T N 0.638 115.188 114.554 -0.007 0.000 2.934 97 T HA 0.292 4.734 4.350 0.153 0.000 0.306 97 T C 0.157 174.853 174.700 -0.006 0.000 1.042 97 T CA 0.397 62.497 62.100 -0.000 0.000 1.145 97 T CB 0.298 69.195 68.868 0.049 0.000 0.982 97 T HN 0.443 nan 8.240 nan 0.000 0.544 98 T N 2.270 116.806 114.554 -0.030 0.000 2.865 98 T HA 0.569 5.011 4.350 0.153 0.000 0.294 98 T C -0.011 174.647 174.700 -0.071 0.000 1.119 98 T CA -1.024 61.054 62.100 -0.037 0.000 1.007 98 T CB 0.732 69.581 68.868 -0.032 0.000 1.225 98 T HN 0.559 nan 8.240 nan 0.000 0.515 99 I N 2.542 123.069 120.570 -0.071 0.000 2.581 99 I HA 0.193 4.454 4.170 0.153 0.000 0.285 99 I C -2.054 174.014 176.117 -0.081 0.000 1.129 99 I CA -1.530 59.712 61.300 -0.097 0.000 1.397 99 I CB 0.055 38.008 38.000 -0.077 0.000 1.399 99 I HN 0.460 nan 8.210 nan 0.000 0.537 100 P HA 0.027 nan 4.420 nan 0.000 0.268 100 P C -0.420 176.853 177.300 -0.045 0.000 1.205 100 P CA -0.338 62.723 63.100 -0.065 0.000 0.771 100 P CB 0.482 32.139 31.700 -0.070 0.000 0.858 101 S N 1.826 117.508 115.700 -0.030 0.000 2.537 101 S HA 0.336 4.898 4.470 0.153 0.000 0.286 101 S C 1.166 175.755 174.600 -0.017 0.000 1.299 101 S CA 0.101 58.288 58.200 -0.022 0.000 1.067 101 S CB -0.536 62.654 63.200 -0.017 0.000 0.864 101 S HN 1.012 nan 8.310 nan 0.000 0.494 102 G N 2.216 111.006 108.800 -0.017 0.000 2.198 102 G HA2 -0.271 3.781 3.960 0.153 0.000 0.257 102 G HA3 -0.271 3.781 3.960 0.153 0.000 0.257 102 G C 0.449 175.344 174.900 -0.008 0.000 1.042 102 G CA 0.244 45.337 45.100 -0.011 0.000 0.791 102 G HN 1.814 nan 8.290 nan 0.000 0.502 103 S N -0.876 114.813 115.700 -0.019 0.000 2.572 103 S HA 0.559 5.121 4.470 0.153 0.000 0.228 103 S C 1.497 176.083 174.600 -0.025 0.000 0.963 103 S CA 0.647 58.837 58.200 -0.017 0.000 0.939 103 S CB 0.753 63.925 63.200 -0.047 0.000 0.804 103 S HN 1.479 nan 8.310 nan 0.000 0.480 104 G N 1.006 109.793 108.800 -0.021 0.000 2.590 104 G HA2 0.443 4.495 3.960 0.153 0.000 0.276 104 G HA3 0.443 4.495 3.960 0.153 0.000 0.276 104 G C 0.983 175.878 174.900 -0.008 0.000 1.337 104 G CA -0.097 44.991 45.100 -0.020 0.000 1.030 104 G HN 1.086 nan 8.290 nan 0.000 0.534 105 G N -0.381 108.420 108.800 0.002 0.000 2.672 105 G HA2 -0.068 3.984 3.960 0.153 0.000 0.324 105 G HA3 -0.068 3.984 3.960 0.153 0.000 0.324 105 G C 1.629 176.536 174.900 0.012 0.000 1.286 105 G CA 1.298 46.409 45.100 0.017 0.000 1.004 105 G HN 1.848 nan 8.290 nan 0.000 0.548 106 G N -0.273 108.537 108.800 0.017 0.000 2.535 106 G HA2 0.138 4.190 3.960 0.153 0.000 0.218 106 G HA3 0.138 4.190 3.960 0.153 0.000 0.218 106 G C 1.663 176.572 174.900 0.014 0.000 1.122 106 G CA 1.218 46.327 45.100 0.015 0.000 0.769 106 G HN 0.691 nan 8.290 nan 0.000 0.549 107 L N -0.350 120.885 121.223 0.020 0.000 2.591 107 L HA 0.299 4.731 4.340 0.153 0.000 0.228 107 L C 1.169 178.076 176.870 0.061 0.000 1.133 107 L CA -0.135 54.745 54.840 0.066 0.000 0.880 107 L CB -0.152 41.949 42.059 0.069 0.000 1.033 107 L HN 0.122 nan 8.230 nan 0.000 0.450 108 L N 0.413 121.630 121.223 -0.010 0.000 4.137 108 L HA -0.319 4.113 4.340 0.153 0.000 0.421 108 L C 1.209 177.987 176.870 -0.153 0.000 1.162 108 L CA 0.411 55.203 54.840 -0.079 0.000 0.978 108 L CB -2.390 39.629 42.059 -0.068 0.000 1.957 108 L HN 0.574 nan 8.230 nan 0.000 0.978 109 G N -1.163 107.559 108.800 -0.130 0.000 2.155 109 G HA2 -0.333 3.719 3.960 0.153 0.000 0.257 109 G HA3 -0.333 3.719 3.960 0.153 0.000 0.257 109 G C 0.659 175.376 174.900 -0.306 0.000 0.983 109 G CA 0.573 45.561 45.100 -0.186 0.000 0.676 109 G HN 0.420 nan 8.290 nan 0.000 0.528 110 L N -2.077 118.952 121.223 -0.322 0.000 2.362 110 L HA 0.458 4.890 4.340 0.153 0.000 0.204 110 L C 0.932 177.368 176.870 -0.723 0.000 1.060 110 L CA 0.436 54.894 54.840 -0.636 0.000 0.827 110 L CB 0.049 41.653 42.059 -0.759 0.000 1.027 110 L HN 0.155 nan 8.230 nan 0.000 0.474 111 F N -0.481 119.381 119.950 -0.146 0.000 2.579 111 F HA 0.670 5.303 4.527 0.176 0.000 0.324 111 F C 0.358 176.110 175.800 -0.079 0.000 1.058 111 F CA -1.244 56.696 58.000 -0.100 0.000 0.944 111 F CB 1.037 39.988 39.000 -0.082 0.000 1.245 111 F HN -0.280 nan 8.300 nan 0.000 0.477 112 A N 1.819 124.720 122.820 0.135 0.000 2.304 112 A HA 0.591 5.003 4.320 0.153 0.000 0.301 112 A C -2.017 175.604 177.584 0.062 0.000 1.132 112 A CA -1.502 50.571 52.037 0.060 0.000 0.819 112 A CB 0.535 19.553 19.000 0.031 0.000 1.094 112 A HN 0.590 nan 8.150 nan 0.000 0.492 113 P HA -0.165 nan 4.420 nan 0.000 0.214 113 P C 1.708 179.011 177.300 0.005 0.000 1.163 113 P CA 2.186 65.293 63.100 0.011 0.000 0.889 113 P CB 0.111 31.814 31.700 0.003 0.000 0.790 114 G N -1.331 107.474 108.800 0.008 0.000 2.462 114 G HA2 -0.223 3.829 3.960 0.153 0.000 0.220 114 G HA3 -0.223 3.829 3.960 0.153 0.000 0.220 114 G C 1.094 175.998 174.900 0.006 0.000 1.121 114 G CA 1.786 46.889 45.100 0.004 0.000 0.758 114 G HN 0.436 nan 8.290 nan 0.000 0.559 115 T N -3.580 110.987 114.554 0.021 0.000 3.170 115 T HA 0.594 5.036 4.350 0.153 0.000 0.288 115 T C 2.036 176.754 174.700 0.030 0.000 0.992 115 T CA 0.882 62.998 62.100 0.027 0.000 0.909 115 T CB 0.695 69.589 68.868 0.044 0.000 1.133 115 T HN 0.263 nan 8.240 nan 0.000 0.530 116 A N 1.181 124.004 122.820 0.005 0.000 2.042 116 A HA 0.041 4.453 4.320 0.153 0.000 0.222 116 A C 2.418 179.844 177.584 -0.264 0.000 1.167 116 A CA 2.188 54.160 52.037 -0.108 0.000 0.649 116 A CB -1.005 17.916 19.000 -0.131 0.000 0.809 116 A HN 0.836 nan 8.150 nan 0.000 0.457 117 Q N -0.853 118.860 119.800 -0.145 0.000 2.217 117 Q HA 0.215 4.647 4.340 0.153 0.000 0.217 117 Q C 0.499 176.454 176.000 -0.075 0.000 0.844 117 Q CA 0.183 55.901 55.803 -0.142 0.000 0.957 117 Q CB -0.370 28.301 28.738 -0.113 0.000 1.127 117 Q HN 0.607 nan 8.270 nan 0.000 0.503 118 N N 1.683 120.361 118.700 -0.036 0.000 2.521 118 N HA 0.013 4.845 4.740 0.153 0.000 0.236 118 N C 1.195 176.716 175.510 0.019 0.000 1.067 118 N CA 0.815 53.863 53.050 -0.004 0.000 0.939 118 N CB 1.286 39.778 38.487 0.009 0.000 1.201 118 N HN 0.495 nan 8.380 nan 0.000 0.511 119 T N 0.370 114.932 114.554 0.013 0.000 2.635 119 T HA -0.231 4.211 4.350 0.153 0.000 0.267 119 T C 2.087 176.815 174.700 0.046 0.000 1.040 119 T CA 1.999 64.119 62.100 0.035 0.000 1.156 119 T CB -0.788 68.095 68.868 0.026 0.000 0.863 119 T HN 0.407 nan 8.240 nan 0.000 0.430 120 S N 1.438 117.159 115.700 0.034 0.000 2.462 120 S HA 0.341 4.903 4.470 0.153 0.000 0.243 120 S C 2.100 176.723 174.600 0.039 0.000 1.003 120 S CA 1.348 59.568 58.200 0.034 0.000 0.970 120 S CB -0.710 nan 63.200 nan 0.000 0.762 120 S HN 0.952 nan 8.310 nan 0.000 0.510 121 A N 0.298 123.145 122.820 0.044 0.000 2.387 121 A HA 0.374 4.786 4.320 0.153 0.000 0.234 121 A C 0.452 178.073 177.584 0.061 0.000 1.253 121 A CA -0.350 51.715 52.037 0.046 0.000 0.894 121 A CB 0.268 19.293 19.000 0.042 0.000 0.963 121 A HN 0.408 nan 8.150 nan 0.000 0.508 122 N N -0.134 118.612 118.700 0.076 0.000 2.262 122 N HA 0.402 5.234 4.740 0.153 0.000 0.295 122 N C -1.332 174.216 175.510 0.064 0.000 1.161 122 N CA -0.344 52.755 53.050 0.083 0.000 0.767 122 N CB 1.389 39.984 38.487 0.181 0.000 1.499 122 N HN 0.217 nan 8.380 nan 0.000 0.476 123 Q N 1.119 120.940 119.800 0.034 0.000 2.695 123 Q HA 0.525 4.957 4.340 0.153 0.000 0.246 123 Q C -1.606 174.400 176.000 0.010 0.000 0.961 123 Q CA -0.419 55.406 55.803 0.036 0.000 0.708 123 Q CB 2.075 30.838 28.738 0.042 0.000 1.282 123 Q HN 0.341 nan 8.270 nan 0.000 0.482 124 V N 3.298 123.223 119.914 0.019 0.000 2.966 124 V HA 0.496 4.708 4.120 0.153 0.000 0.288 124 V C -1.950 174.161 176.094 0.028 0.000 1.380 124 V CA -0.453 61.842 62.300 -0.008 0.000 0.966 124 V CB 2.066 33.814 31.823 -0.124 0.000 1.115 124 V HN 0.631 nan 8.190 nan 0.000 0.436 125 I N 5.644 126.221 120.570 0.012 0.000 2.433 125 I HA 0.892 5.153 4.170 0.153 0.000 0.292 125 I C 0.086 176.212 176.117 0.015 0.000 1.001 125 I CA -0.438 60.883 61.300 0.035 0.000 1.119 125 I CB 1.871 39.896 38.000 0.042 0.000 1.289 125 I HN 0.892 nan 8.210 nan 0.000 0.438 126 A N 5.606 128.456 122.820 0.051 0.000 2.539 126 A HA 0.828 5.240 4.320 0.153 0.000 0.296 126 A C -1.428 176.205 177.584 0.082 0.000 1.073 126 A CA -0.512 51.552 52.037 0.044 0.000 0.700 126 A CB 2.049 21.065 19.000 0.026 0.000 1.296 126 A HN 0.359 nan 8.150 nan 0.000 0.405 127 V N 2.465 122.458 119.914 0.132 0.000 2.350 127 V HA 0.416 4.628 4.120 0.153 0.000 0.285 127 V C -0.205 175.888 176.094 -0.002 0.000 1.014 127 V CA -0.360 61.993 62.300 0.090 0.000 0.831 127 V CB 1.066 33.047 31.823 0.263 0.000 1.000 127 V HN 1.006 nan 8.190 nan 0.000 0.433 128 E N 4.089 124.181 120.200 -0.181 0.000 2.212 128 E HA 0.701 5.143 4.350 0.153 0.000 0.270 128 E C -1.614 174.643 176.600 -0.571 0.000 0.956 128 E CA -0.781 55.501 56.400 -0.197 0.000 0.825 128 E CB 1.930 31.574 29.700 -0.093 0.000 1.167 128 E HN 0.387 nan 8.360 nan 0.000 0.400 129 F N 1.461 121.296 119.950 -0.191 0.000 2.434 129 F HA 0.235 4.848 4.527 0.143 0.000 0.367 129 F C -0.279 175.463 175.800 -0.097 0.000 1.093 129 F CA -0.929 56.866 58.000 -0.341 0.000 1.085 129 F CB 1.270 39.976 39.000 -0.490 0.000 1.322 129 F HN 0.431 nan 8.300 nan 0.000 0.452 130 D N 1.684 122.032 120.400 -0.087 0.000 2.232 130 D HA 0.180 4.912 4.640 0.153 0.000 0.242 130 D C 0.885 177.285 176.300 0.167 0.000 1.093 130 D CA 0.083 54.053 54.000 -0.051 0.000 0.845 130 D CB 1.710 42.275 40.800 -0.392 0.000 1.124 130 D HN 0.598 nan 8.370 nan 0.000 0.467 131 T N -0.271 114.422 114.554 0.232 0.000 3.010 131 T HA 0.148 4.590 4.350 0.153 0.000 0.257 131 T C 0.672 175.455 174.700 0.138 0.000 1.020 131 T CA -0.358 61.876 62.100 0.223 0.000 0.938 131 T CB -0.290 68.712 68.868 0.223 0.000 1.049 131 T HN 0.194 nan 8.240 nan 0.000 0.522 145 P HA 0.194 nan 4.420 nan 0.000 0.266 145 P C -0.798 176.893 177.300 0.652 0.000 1.195 145 P CA 0.865 64.221 63.100 0.427 0.000 0.768 145 P CB 0.791 32.617 31.700 0.210 0.000 0.838 146 H N 0.187 119.558 119.070 0.502 0.000 2.948 146 H HA 0.499 5.148 4.556 0.155 0.000 0.315 146 H C -1.334 174.090 175.328 0.160 0.000 1.360 146 H CA -1.048 55.245 56.048 0.408 0.000 1.125 146 H CB 0.591 30.542 29.762 0.315 0.000 1.844 146 H HN 0.218 nan 8.280 nan 0.000 0.529 147 I N 1.079 121.676 120.570 0.044 0.000 2.354 147 I HA 0.517 4.778 4.170 0.153 0.000 0.292 147 I C 0.384 176.456 176.117 -0.076 0.000 0.989 147 I CA -0.452 60.636 61.300 -0.354 0.000 1.188 147 I CB 1.786 39.520 38.000 -0.444 0.000 1.342 147 I HN 0.736 nan 8.210 nan 0.000 0.457 148 G N 6.601 115.314 108.800 -0.144 0.000 2.524 148 G HA2 0.738 4.790 3.960 0.153 0.000 0.310 148 G HA3 0.738 4.790 3.960 0.153 0.000 0.310 148 G C -0.996 173.854 174.900 -0.082 0.000 1.279 148 G CA -0.526 44.571 45.100 -0.005 0.000 0.974 148 G HN 0.459 nan 8.290 nan 0.000 0.484 149 I N 1.825 122.352 120.570 -0.072 0.000 2.330 149 I HA 0.238 4.500 4.170 0.153 0.000 0.289 149 I C -0.960 175.096 176.117 -0.103 0.000 1.001 149 I CA -0.729 60.527 61.300 -0.074 0.000 1.193 149 I CB 1.710 39.652 38.000 -0.095 0.000 1.345 149 I HN 0.244 nan 8.210 nan 0.000 0.461 150 D N 6.445 126.829 120.400 -0.028 0.000 2.217 150 D HA 0.404 5.136 4.640 0.153 0.000 0.243 150 D C -0.533 175.789 176.300 0.037 0.000 1.054 150 D CA -0.185 53.818 54.000 0.005 0.000 0.838 150 D CB 2.648 43.517 40.800 0.114 0.000 1.162 150 D HN 0.040 nan 8.370 nan 0.000 0.472 151 V N 3.864 123.788 119.914 0.017 0.000 2.340 151 V HA 0.208 4.420 4.120 0.153 0.000 0.277 151 V C 0.174 176.320 176.094 0.086 0.000 1.017 151 V CA -0.839 61.495 62.300 0.057 0.000 0.820 151 V CB 0.564 32.417 31.823 0.050 0.000 1.028 151 V HN 0.563 nan 8.190 nan 0.000 0.436 152 N N 1.471 120.264 118.700 0.154 0.000 2.778 152 N HA -0.179 4.653 4.740 0.153 0.000 0.249 152 N C 0.096 175.730 175.510 0.207 0.000 1.069 152 N CA 1.642 54.807 53.050 0.191 0.000 0.831 152 N CB -0.642 37.909 38.487 0.105 0.000 1.142 152 N HN 0.798 nan 8.380 nan 0.000 0.573 153 S N -0.922 114.848 115.700 0.117 0.000 2.547 153 S HA 0.518 5.080 4.470 0.153 0.000 0.270 153 S C 0.393 174.559 174.600 -0.724 0.000 1.150 153 S CA -0.698 57.330 58.200 -0.286 0.000 0.850 153 S CB 1.258 64.353 63.200 -0.176 0.000 1.118 153 S HN 0.025 nan 8.310 nan 0.000 0.461 154 I N 2.738 122.587 120.570 -1.201 0.000 3.111 154 I HA 0.228 4.490 4.170 0.153 0.000 0.272 154 I C 1.320 177.205 176.117 -0.387 0.000 1.268 154 I CA 0.669 61.399 61.300 -0.951 0.000 1.467 154 I CB -0.156 37.364 38.000 -0.800 0.000 1.087 154 I HN 0.456 nan 8.210 nan 0.000 0.467 155 R N 1.052 121.366 120.500 -0.311 0.000 2.419 155 R HA 0.339 4.771 4.340 0.153 0.000 0.305 155 R C 0.178 176.389 176.300 -0.148 0.000 1.242 155 R CA 0.025 56.015 56.100 -0.184 0.000 1.105 155 R CB -1.476 28.732 30.300 -0.153 0.000 1.116 155 R HN 0.499 nan 8.270 nan 0.000 0.523 156 S N 2.199 117.827 115.700 -0.119 0.000 2.599 156 S HA -0.104 4.458 4.470 0.153 0.000 0.303 156 S C 1.876 176.392 174.600 -0.140 0.000 1.267 156 S CA 0.277 58.412 58.200 -0.109 0.000 1.055 156 S CB 0.959 64.123 63.200 -0.060 0.000 0.790 156 S HN 0.796 nan 8.310 nan 0.000 0.500 157 V N 0.021 119.807 119.914 -0.213 0.000 3.041 157 V HA 0.193 4.404 4.120 0.153 0.000 0.260 157 V C 0.487 176.456 176.094 -0.208 0.000 1.105 157 V CA 1.364 63.508 62.300 -0.261 0.000 1.125 157 V CB -1.324 30.168 31.823 -0.551 0.000 0.730 157 V HN 0.917 nan 8.190 nan 0.000 0.479 158 K N 0.201 120.495 120.400 -0.176 0.000 2.653 158 K HA 0.528 4.940 4.320 0.153 0.000 0.274 158 K C -0.912 175.666 176.600 -0.037 0.000 0.974 158 K CA 0.101 56.340 56.287 -0.079 0.000 0.868 158 K CB 1.658 34.139 32.500 -0.032 0.000 1.408 158 K HN 0.339 nan 8.250 nan 0.000 0.397 159 T N -1.010 113.548 114.554 0.007 0.000 2.883 159 T HA 0.766 5.208 4.350 0.153 0.000 0.296 159 T C -0.585 174.189 174.700 0.124 0.000 1.117 159 T CA -0.259 61.883 62.100 0.070 0.000 1.006 159 T CB 1.474 70.336 68.868 -0.009 0.000 1.191 159 T HN 1.152 nan 8.240 nan 0.000 0.508 160 V N -3.125 116.906 119.914 0.194 0.000 3.007 160 V HA 1.002 5.213 4.120 0.153 0.000 0.311 160 V C 0.001 176.285 176.094 0.316 0.000 1.120 160 V CA -0.994 61.437 62.300 0.218 0.000 0.980 160 V CB 0.785 32.722 31.823 0.189 0.000 1.033 160 V HN 1.438 nan 8.190 nan 0.000 0.429 161 K N 1.341 121.892 120.400 0.253 0.000 2.436 161 K HA 0.526 4.937 4.320 0.153 0.000 0.275 161 K C -0.953 175.853 176.600 0.344 0.000 0.999 161 K CA 0.485 56.891 56.287 0.198 0.000 0.980 161 K CB 0.543 32.987 32.500 -0.094 0.000 0.919 161 K HN 1.542 nan 8.250 nan 0.000 0.484 162 W N 0.931 122.269 121.300 0.064 0.000 3.083 162 W HA 0.516 5.270 4.660 0.157 0.000 0.333 162 W C -1.720 174.793 176.519 -0.010 0.000 1.217 162 W CA -0.965 56.275 57.345 -0.174 0.000 1.170 162 W CB 1.572 30.907 29.460 -0.207 0.000 1.437 162 W HN 0.732 nan 8.180 nan 0.000 0.557 163 D N 2.742 122.709 120.400 -0.722 0.000 2.278 163 D HA 0.323 5.055 4.640 0.153 0.000 0.245 163 D C -0.763 174.903 176.300 -1.057 0.000 1.052 163 D CA -0.734 52.924 54.000 -0.570 0.000 0.834 163 D CB 1.541 42.269 40.800 -0.120 0.000 1.194 163 D HN 0.233 nan 8.370 nan 0.000 0.481 164 R N 2.655 122.676 120.500 -0.800 0.000 2.221 164 R HA 0.381 4.812 4.340 0.153 0.000 0.327 164 R C -0.650 175.449 176.300 -0.335 0.000 1.033 164 R CA -0.512 55.197 56.100 -0.652 0.000 0.887 164 R CB 0.455 30.521 30.300 -0.390 0.000 1.057 164 R HN 0.438 nan 8.270 nan 0.000 0.455 165 R N 3.406 123.757 120.500 -0.248 0.000 2.337 165 R HA 0.113 4.545 4.340 0.153 0.000 0.319 165 R C -1.096 175.140 176.300 -0.107 0.000 0.954 165 R CA -0.822 55.125 56.100 -0.255 0.000 0.840 165 R CB 1.444 31.427 30.300 -0.528 0.000 1.164 165 R HN 0.653 nan 8.270 nan 0.000 0.472 166 D N 1.074 121.423 120.400 -0.085 0.000 2.493 166 D HA 0.103 4.835 4.640 0.153 0.000 0.240 166 D C 1.260 177.548 176.300 -0.019 0.000 1.142 166 D CA 1.958 55.938 54.000 -0.035 0.000 0.872 166 D CB 0.629 41.405 40.800 -0.039 0.000 1.173 166 D HN 0.725 nan 8.370 nan 0.000 0.467 167 G N 2.655 111.465 108.800 0.016 0.000 2.196 167 G HA2 -0.332 3.720 3.960 0.153 0.000 0.268 167 G HA3 -0.332 3.720 3.960 0.153 0.000 0.268 167 G C 0.241 175.159 174.900 0.031 0.000 0.975 167 G CA 0.331 45.446 45.100 0.024 0.000 0.648 167 G HN 0.587 nan 8.290 nan 0.000 0.538 168 Q N 0.490 120.311 119.800 0.035 0.000 2.241 168 Q HA 0.551 4.983 4.340 0.153 0.000 0.254 168 Q C -0.166 175.915 176.000 0.134 0.000 0.917 168 Q CA -0.333 55.509 55.803 0.064 0.000 0.919 168 Q CB 1.451 30.181 28.738 -0.014 0.000 1.237 168 Q HN 0.233 nan 8.270 nan 0.000 0.434 169 S N 2.077 117.834 115.700 0.095 0.000 2.528 169 S HA 0.229 4.790 4.470 0.153 0.000 0.277 169 S C -0.562 174.006 174.600 -0.054 0.000 1.297 169 S CA -0.467 57.733 58.200 -0.000 0.000 1.052 169 S CB 0.307 63.511 63.200 0.006 0.000 0.917 169 S HN 0.351 nan 8.310 nan 0.000 0.492 170 L N 4.695 125.684 121.223 -0.390 0.000 2.296 170 L HA 0.459 4.891 4.340 0.153 0.000 0.286 170 L C -0.464 176.115 176.870 -0.485 0.000 1.023 170 L CA -0.189 54.297 54.840 -0.589 0.000 0.812 170 L CB 0.966 42.455 42.059 -0.949 0.000 1.223 170 L HN 0.479 nan 8.230 nan 0.000 0.421 171 N N 4.130 122.641 118.700 -0.315 0.000 2.422 171 N HA 0.450 5.282 4.740 0.153 0.000 0.266 171 N C -1.283 174.054 175.510 -0.288 0.000 1.007 171 N CA -0.223 52.684 53.050 -0.239 0.000 0.941 171 N CB 2.055 40.467 38.487 -0.125 0.000 1.115 171 N HN 0.355 nan 8.380 nan 0.000 0.492 172 V N 2.840 122.486 119.914 -0.446 0.000 2.680 172 V HA 0.482 4.694 4.120 0.153 0.000 0.309 172 V C -0.395 175.412 176.094 -0.478 0.000 1.052 172 V CA -0.887 61.105 62.300 -0.514 0.000 0.908 172 V CB 2.113 33.417 31.823 -0.866 0.000 1.001 172 V HN 0.421 nan 8.190 nan 0.000 0.431 173 L N 5.196 126.283 121.223 -0.227 0.000 2.372 173 L HA 0.731 5.163 4.340 0.153 0.000 0.274 173 L C -0.869 175.991 176.870 -0.017 0.000 0.988 173 L CA -0.065 54.708 54.840 -0.112 0.000 0.833 173 L CB 1.781 43.805 42.059 -0.058 0.000 1.236 173 L HN 0.451 nan 8.230 nan 0.000 0.410 174 V N 3.890 123.835 119.914 0.051 0.000 2.417 174 V HA 0.760 4.971 4.120 0.153 0.000 0.291 174 V C 0.035 176.231 176.094 0.170 0.000 1.024 174 V CA -0.121 62.281 62.300 0.171 0.000 0.861 174 V CB 1.818 33.826 31.823 0.309 0.000 0.985 174 V HN 0.889 nan 8.190 nan 0.000 0.436 175 T N 1.845 116.454 114.554 0.091 0.000 2.900 175 T HA 0.753 5.195 4.350 0.153 0.000 0.295 175 T C -1.191 173.419 174.700 -0.151 0.000 1.044 175 T CA -0.601 61.465 62.100 -0.057 0.000 0.995 175 T CB 2.037 70.856 68.868 -0.082 0.000 1.072 175 T HN 0.345 nan 8.240 nan 0.000 0.473 176 F N 2.846 122.400 119.950 -0.661 0.000 2.507 176 F HA 0.586 5.208 4.527 0.157 0.000 0.328 176 F C -0.706 174.843 175.800 -0.418 0.000 1.136 176 F CA -1.167 56.458 58.000 -0.625 0.000 0.930 176 F CB 1.705 40.041 39.000 -1.108 0.000 1.166 176 F HN 0.714 nan 8.300 nan 0.000 0.436 177 N N 8.327 126.431 118.700 -0.993 0.000 2.501 177 N HA 0.314 5.146 4.740 0.153 0.000 0.245 177 N C -2.049 172.877 175.510 -0.973 0.000 0.974 177 N CA -2.361 50.255 53.050 -0.724 0.000 0.941 177 N CB 2.062 40.293 38.487 -0.426 0.000 1.122 177 N HN 0.346 nan 8.380 nan 0.000 0.507 178 P HA -0.084 nan 4.420 nan 0.000 0.220 178 P C 0.913 178.069 177.300 -0.239 0.000 1.148 178 P CA 0.889 63.763 63.100 -0.376 0.000 0.803 178 P CB 0.562 32.220 31.700 -0.069 0.000 0.782 179 S N 0.120 115.686 115.700 -0.224 0.000 2.355 179 S HA -0.087 4.475 4.470 0.153 0.000 0.222 179 S C 1.991 176.500 174.600 -0.152 0.000 1.031 179 S CA 2.194 60.308 58.200 -0.143 0.000 0.993 179 S CB -1.143 61.986 63.200 -0.119 0.000 0.859 179 S HN 0.448 nan 8.310 nan 0.000 0.453 180 T N -1.495 112.934 114.554 -0.209 0.000 3.060 180 T HA 0.289 4.731 4.350 0.153 0.000 0.249 180 T C 0.579 175.161 174.700 -0.197 0.000 1.079 180 T CA -0.188 61.807 62.100 -0.175 0.000 1.013 180 T CB -0.164 68.608 68.868 -0.162 0.000 0.975 180 T HN 0.306 nan 8.240 nan 0.000 0.518 181 R N 0.377 120.694 120.500 -0.306 0.000 3.863 181 R HA -0.123 4.309 4.340 0.153 0.000 0.313 181 R C -1.139 175.075 176.300 -0.143 0.000 1.202 181 R CA 0.516 56.479 56.100 -0.227 0.000 0.852 181 R CB -2.369 27.919 30.300 -0.020 0.000 1.292 181 R HN 0.432 nan 8.270 nan 0.000 0.519 182 N N 0.828 119.361 118.700 -0.278 0.000 2.444 182 N HA 0.274 5.106 4.740 0.153 0.000 0.271 182 N C -0.752 174.738 175.510 -0.034 0.000 1.069 182 N CA -0.385 52.594 53.050 -0.119 0.000 0.965 182 N CB 1.036 39.448 38.487 -0.125 0.000 1.092 182 N HN 0.084 nan 8.380 nan 0.000 0.476 183 L N 2.957 124.288 121.223 0.181 0.000 2.277 183 L HA 0.429 4.861 4.340 0.153 0.000 0.284 183 L C -0.974 175.998 176.870 0.170 0.000 1.028 183 L CA -0.367 54.641 54.840 0.279 0.000 0.835 183 L CB 0.346 42.633 42.059 0.380 0.000 1.215 183 L HN 0.446 nan 8.230 nan 0.000 0.425 184 D N 4.358 124.819 120.400 0.102 0.000 2.192 184 D HA 0.473 5.205 4.640 0.153 0.000 0.246 184 D C -0.825 175.536 176.300 0.101 0.000 1.042 184 D CA -0.117 53.931 54.000 0.079 0.000 0.847 184 D CB 2.603 43.416 40.800 0.022 0.000 1.186 184 D HN 0.241 nan 8.370 nan 0.000 0.461 185 V N 2.052 122.026 119.914 0.100 0.000 2.487 185 V HA 0.400 4.612 4.120 0.153 0.000 0.298 185 V C -0.123 176.021 176.094 0.083 0.000 1.028 185 V CA -0.757 61.606 62.300 0.105 0.000 0.860 185 V CB 2.101 33.991 31.823 0.110 0.000 0.991 185 V HN 0.279 nan 8.190 nan 0.000 0.427 186 V N 3.588 123.539 119.914 0.063 0.000 2.577 186 V HA 0.897 5.108 4.120 0.153 0.000 0.303 186 V C 0.006 176.126 176.094 0.044 0.000 1.042 186 V CA -0.445 61.888 62.300 0.055 0.000 0.872 186 V CB 1.807 33.642 31.823 0.021 0.000 0.998 186 V HN 1.022 nan 8.190 nan 0.000 0.423 187 A N 3.365 126.247 122.820 0.104 0.000 2.393 187 A HA 0.992 5.404 4.320 0.153 0.000 0.306 187 A C -0.205 177.446 177.584 0.111 0.000 1.050 187 A CA -0.392 51.694 52.037 0.082 0.000 0.724 187 A CB 1.968 21.062 19.000 0.158 0.000 1.248 187 A HN 1.017 nan 8.150 nan 0.000 0.424 188 T N -0.898 113.640 114.554 -0.027 0.000 2.916 188 T HA 0.699 5.141 4.350 0.153 0.000 0.305 188 T C -0.876 173.763 174.700 -0.103 0.000 1.119 188 T CA -0.467 61.622 62.100 -0.019 0.000 1.008 188 T CB 0.818 69.680 68.868 -0.009 0.000 1.129 188 T HN 0.439 nan 8.240 nan 0.000 0.480 189 Y N 0.874 121.244 120.300 0.117 0.000 2.432 189 Y HA 0.398 5.041 4.550 0.154 0.000 0.322 189 Y C 2.259 178.177 175.900 0.029 0.000 1.246 189 Y CA -0.363 57.782 58.100 0.076 0.000 1.268 189 Y CB 1.701 40.223 38.460 0.104 0.000 1.276 189 Y HN 0.920 nan 8.280 nan 0.000 0.499 190 S N -0.969 114.856 115.700 0.208 0.000 2.493 190 S HA -0.201 4.361 4.470 0.153 0.000 0.243 190 S C 0.863 175.510 174.600 0.078 0.000 0.991 190 S CA 1.516 59.778 58.200 0.103 0.000 0.957 190 S CB -0.430 62.817 63.200 0.078 0.000 0.756 190 S HN 0.815 nan 8.310 nan 0.000 0.521 191 D N -0.192 120.265 120.400 0.096 0.000 2.339 191 D HA 0.280 5.012 4.640 0.153 0.000 0.217 191 D C 1.403 177.732 176.300 0.047 0.000 1.050 191 D CA 0.550 54.583 54.000 0.054 0.000 0.856 191 D CB -0.440 40.381 40.800 0.035 0.000 0.922 191 D HN 0.558 nan 8.370 nan 0.000 0.518 192 G N -0.272 108.565 108.800 0.061 0.000 2.213 192 G HA2 -0.259 3.793 3.960 0.153 0.000 0.236 192 G HA3 -0.259 3.793 3.960 0.153 0.000 0.236 192 G C 0.446 175.355 174.900 0.014 0.000 0.991 192 G CA 0.114 45.231 45.100 0.029 0.000 0.629 192 G HN 0.415 nan 8.290 nan 0.000 0.517 193 T N 1.753 116.337 114.554 0.051 0.000 2.871 193 T HA 0.370 4.811 4.350 0.153 0.000 0.296 193 T C 0.454 175.074 174.700 -0.133 0.000 0.998 193 T CA 0.688 62.777 62.100 -0.018 0.000 1.162 193 T CB 0.966 69.920 68.868 0.143 0.000 0.947 193 T HN 0.561 nan 8.240 nan 0.000 0.536 194 R N 2.413 122.722 120.500 -0.317 0.000 2.599 194 R HA 0.480 4.911 4.340 0.153 0.000 0.295 194 R C -1.646 174.364 176.300 -0.483 0.000 0.963 194 R CA -0.736 55.194 56.100 -0.282 0.000 0.883 194 R CB 1.087 31.317 30.300 -0.118 0.000 1.171 194 R HN 0.617 nan 8.270 nan 0.000 0.450 195 Y N 1.406 121.767 120.300 0.102 0.000 2.391 195 Y HA 0.392 5.035 4.550 0.155 0.000 0.341 195 Y C -0.391 175.554 175.900 0.075 0.000 0.965 195 Y CA -0.795 57.377 58.100 0.120 0.000 1.067 195 Y CB 2.376 40.949 38.460 0.188 0.000 1.199 195 Y HN 0.442 nan 8.280 nan 0.000 0.450 196 E N 1.895 122.213 120.200 0.197 0.000 2.293 196 E HA 0.724 5.165 4.350 0.153 0.000 0.270 196 E C -1.680 174.993 176.600 0.121 0.000 0.879 196 E CA -1.111 55.365 56.400 0.128 0.000 0.756 196 E CB 3.432 33.179 29.700 0.078 0.000 1.208 196 E HN 0.351 nan 8.360 nan 0.000 0.428 197 V N 1.424 121.399 119.914 0.102 0.000 2.924 197 V HA 0.519 4.731 4.120 0.153 0.000 0.300 197 V C -1.716 174.441 176.094 0.105 0.000 1.227 197 V CA -0.237 62.123 62.300 0.100 0.000 0.954 197 V CB 2.270 34.146 31.823 0.089 0.000 1.055 197 V HN 0.710 nan 8.190 nan 0.000 0.429 198 S N 5.365 121.136 115.700 0.118 0.000 2.548 198 S HA 0.801 5.363 4.470 0.153 0.000 0.286 198 S C -1.696 173.034 174.600 0.216 0.000 1.098 198 S CA -0.495 57.787 58.200 0.135 0.000 0.930 198 S CB 1.878 65.126 63.200 0.079 0.000 1.070 198 S HN 0.899 nan 8.310 nan 0.000 0.480 199 Y N 1.099 121.437 120.300 0.062 0.000 2.441 199 Y HA 0.384 5.027 4.550 0.154 0.000 0.334 199 Y C -0.741 175.206 175.900 0.079 0.000 1.061 199 Y CA -0.519 57.619 58.100 0.065 0.000 1.032 199 Y CB 1.220 39.723 38.460 0.072 0.000 1.266 199 Y HN 0.717 nan 8.280 nan 0.000 0.441 200 E N 5.016 124.893 120.200 -0.540 0.000 2.229 200 E HA 0.536 4.978 4.350 0.153 0.000 0.283 200 E C -1.827 174.486 176.600 -0.477 0.000 1.030 200 E CA -0.441 55.737 56.400 -0.370 0.000 0.836 200 E CB 1.446 30.974 29.700 -0.286 0.000 1.068 200 E HN 0.518 nan 8.360 nan 0.000 0.401 201 V N 4.395 124.266 119.914 -0.072 0.000 2.969 201 V HA 0.190 4.401 4.120 0.153 0.000 0.304 201 V C -1.714 174.452 176.094 0.121 0.000 1.192 201 V CA -0.883 61.437 62.300 0.033 0.000 0.962 201 V CB 2.175 34.117 31.823 0.199 0.000 1.045 201 V HN 0.778 nan 8.190 nan 0.000 0.428 202 D N 4.354 124.775 120.400 0.035 0.000 2.428 202 D HA 0.218 4.950 4.640 0.153 0.000 0.221 202 D C 1.163 177.406 176.300 -0.095 0.000 1.123 202 D CA 0.292 54.292 54.000 0.001 0.000 0.869 202 D CB 1.870 42.634 40.800 -0.059 0.000 1.032 202 D HN 0.659 nan 8.370 nan 0.000 0.506 203 V N 3.041 122.856 119.914 -0.165 0.000 2.720 203 V HA -0.176 4.036 4.120 0.153 0.000 0.256 203 V C 2.056 177.944 176.094 -0.343 0.000 1.082 203 V CA 1.011 63.162 62.300 -0.248 0.000 1.101 203 V CB -0.594 31.008 31.823 -0.370 0.000 0.693 203 V HN 0.376 nan 8.190 nan 0.000 0.479 204 R N 2.059 122.192 120.500 -0.613 0.000 2.096 204 R HA -0.093 4.339 4.340 0.153 0.000 0.235 204 R C 2.555 178.496 176.300 -0.599 0.000 1.127 204 R CA 1.782 57.140 56.100 -1.237 0.000 0.968 204 R CB -0.598 28.896 30.300 -1.343 0.000 0.861 204 R HN 0.797 nan 8.270 nan 0.000 0.440 205 S N -0.593 114.920 115.700 -0.312 0.000 2.562 205 S HA 0.044 4.606 4.470 0.153 0.000 0.221 205 S C 1.677 176.250 174.600 -0.044 0.000 0.975 205 S CA 0.251 58.371 58.200 -0.133 0.000 0.918 205 S CB 0.435 63.581 63.200 -0.090 0.000 0.772 205 S HN 0.036 nan 8.310 nan 0.000 0.531 206 V N 0.303 120.190 119.914 -0.045 0.000 3.048 206 V HA 0.435 4.647 4.120 0.153 0.000 0.241 206 V C 0.510 176.641 176.094 0.062 0.000 1.129 206 V CA 0.400 62.710 62.300 0.017 0.000 1.128 206 V CB -0.119 31.712 31.823 0.014 0.000 0.849 206 V HN 0.375 nan 8.190 nan 0.000 0.475 207 L N 1.276 122.557 121.223 0.097 0.000 2.323 207 L HA 0.527 4.958 4.340 0.153 0.000 0.265 207 L C -2.476 174.627 176.870 0.388 0.000 1.012 207 L CA -1.952 52.997 54.840 0.182 0.000 0.820 207 L CB 2.330 44.472 42.059 0.138 0.000 1.334 207 L HN -0.009 nan 8.230 nan 0.000 0.427 208 P HA 0.086 nan 4.420 nan 0.000 0.274 208 P C -0.270 177.140 177.300 0.184 0.000 1.260 208 P CA -0.226 63.036 63.100 0.271 0.000 0.793 208 P CB 0.830 32.618 31.700 0.147 0.000 1.048 209 E N -0.531 119.497 120.200 -0.288 0.000 2.110 209 E HA -0.128 4.313 4.350 0.153 0.000 0.193 209 E C -0.036 176.354 176.600 -0.351 0.000 0.988 209 E CA 1.368 57.291 56.400 -0.796 0.000 0.804 209 E CB -0.116 29.092 29.700 -0.820 0.000 0.745 209 E HN 0.468 nan 8.360 nan 0.000 0.458 210 W N 0.892 122.143 121.300 -0.082 0.000 2.478 210 W HA 0.386 5.133 4.660 0.145 0.000 0.318 210 W C -0.185 176.324 176.519 -0.016 0.000 1.062 210 W CA -0.718 56.608 57.345 -0.033 0.000 1.210 210 W CB 1.304 30.700 29.460 -0.106 0.000 1.325 210 W HN -0.230 nan 8.180 nan 0.000 0.496 211 V N 0.312 120.338 119.914 0.187 0.000 3.182 211 V HA 0.711 4.922 4.120 0.153 0.000 0.308 211 V C -0.840 175.274 176.094 0.035 0.000 1.240 211 V CA -1.866 60.479 62.300 0.076 0.000 1.063 211 V CB 2.198 34.025 31.823 0.006 0.000 1.076 211 V HN 0.562 nan 8.190 nan 0.000 0.446 212 R N -0.025 120.436 120.500 -0.065 0.000 2.803 212 R HA 0.874 5.305 4.340 0.153 0.000 0.276 212 R C -1.196 174.924 176.300 -0.300 0.000 0.978 212 R CA -0.585 55.445 56.100 -0.118 0.000 0.939 212 R CB 2.319 32.556 30.300 -0.105 0.000 1.179 212 R HN 1.034 nan 8.270 nan 0.000 0.472 213 V N -1.003 118.732 119.914 -0.299 0.000 2.769 213 V HA 1.028 5.240 4.120 0.153 0.000 0.312 213 V C -0.035 175.799 176.094 -0.433 0.000 1.061 213 V CA -0.349 61.654 62.300 -0.494 0.000 0.931 213 V CB 1.617 33.242 31.823 -0.330 0.000 1.010 213 V HN 0.937 nan 8.190 nan 0.000 0.433 214 G N 1.839 110.056 108.800 -0.973 0.000 2.494 214 G HA2 0.672 4.724 3.960 0.153 0.000 0.308 214 G HA3 0.672 4.724 3.960 0.153 0.000 0.308 214 G C -2.100 172.191 174.900 -1.016 0.000 1.263 214 G CA -0.676 43.954 45.100 -0.783 0.000 0.840 214 G HN 0.696 nan 8.290 nan 0.000 0.479 215 F N -0.153 119.636 119.950 -0.268 0.000 2.588 215 F HA 0.836 5.419 4.527 0.093 0.000 0.314 215 F C 0.424 176.267 175.800 0.073 0.000 1.069 215 F CA -0.761 57.183 58.000 -0.093 0.000 0.931 215 F CB 2.676 41.462 39.000 -0.357 0.000 1.260 215 F HN 0.527 nan 8.300 nan 0.000 0.465 216 S N 0.972 116.744 115.700 0.120 0.000 2.569 216 S HA 0.956 5.517 4.470 0.153 0.000 0.280 216 S C -1.369 173.136 174.600 -0.159 0.000 1.111 216 S CA -0.243 57.890 58.200 -0.111 0.000 0.887 216 S CB 1.584 64.532 63.200 -0.419 0.000 1.095 216 S HN 1.098 nan 8.310 nan 0.000 0.476 217 A N 1.485 124.172 122.820 -0.222 0.000 2.612 217 A HA 0.994 5.406 4.320 0.153 0.000 0.293 217 A C -1.051 176.316 177.584 -0.362 0.000 1.075 217 A CA -0.172 51.632 52.037 -0.387 0.000 0.680 217 A CB 1.082 19.765 19.000 -0.528 0.000 1.279 217 A HN 1.867 nan 8.150 nan 0.000 0.411 218 A N -0.086 122.466 122.820 -0.448 0.000 2.608 218 A HA 0.835 5.246 4.320 0.153 0.000 0.292 218 A C -0.796 176.749 177.584 -0.065 0.000 1.066 218 A CA -0.112 51.805 52.037 -0.200 0.000 0.676 218 A CB 1.122 20.053 19.000 -0.114 0.000 1.277 218 A HN 1.579 nan 8.150 nan 0.000 0.413 219 S N -0.298 115.438 115.700 0.059 0.000 2.557 219 S HA 0.697 5.259 4.470 0.153 0.000 0.291 219 S C 0.624 175.291 174.600 0.111 0.000 1.116 219 S CA 0.006 58.303 58.200 0.161 0.000 0.992 219 S CB 1.759 65.121 63.200 0.269 0.000 1.028 219 S HN 1.460 nan 8.310 nan 0.000 0.484 220 G N 1.375 110.241 108.800 0.110 0.000 3.380 220 G HA2 0.138 4.190 3.960 0.153 0.000 0.188 220 G HA3 0.138 4.190 3.960 0.153 0.000 0.188 220 G C 0.828 175.799 174.900 0.118 0.000 1.892 220 G CA -0.132 45.018 45.100 0.084 0.000 0.912 220 G HN 0.543 nan 8.290 nan 0.000 0.609 221 E N 0.219 120.481 120.200 0.104 0.000 2.107 221 E HA 0.073 4.515 4.350 0.153 0.000 0.191 221 E C 1.054 177.771 176.600 0.195 0.000 0.982 221 E CA 0.768 57.244 56.400 0.126 0.000 0.809 221 E CB -0.137 29.610 29.700 0.078 0.000 0.756 221 E HN 0.423 nan 8.360 nan 0.000 0.459 222 Q N -0.232 119.640 119.800 0.120 0.000 2.227 222 Q HA 0.502 4.934 4.340 0.153 0.000 0.245 222 Q C -0.595 175.468 176.000 0.105 0.000 0.926 222 Q CA -0.427 55.382 55.803 0.010 0.000 0.895 222 Q CB 0.874 29.592 28.738 -0.034 0.000 1.230 222 Q HN 0.498 nan 8.270 nan 0.000 0.450 223 Y N -1.995 118.334 120.300 0.047 0.000 2.644 223 Y HA 0.747 5.387 4.550 0.150 0.000 0.338 223 Y C -0.998 174.919 175.900 0.028 0.000 1.119 223 Y CA -1.320 56.816 58.100 0.059 0.000 1.060 223 Y CB 1.397 39.888 38.460 0.051 0.000 1.294 223 Y HN 0.601 nan 8.280 nan 0.000 0.472 224 Q N -0.714 119.192 119.800 0.177 0.000 2.721 224 Q HA 0.460 4.892 4.340 0.153 0.000 0.282 224 Q C -1.616 174.312 176.000 -0.120 0.000 0.932 224 Q CA -0.969 54.827 55.803 -0.012 0.000 0.816 224 Q CB 1.772 30.426 28.738 -0.141 0.000 1.506 224 Q HN 0.903 nan 8.270 nan 0.000 0.399 225 T N -0.828 113.664 114.554 -0.105 0.000 2.899 225 T HA 0.459 4.901 4.350 0.153 0.000 0.295 225 T C -0.608 173.922 174.700 -0.282 0.000 1.033 225 T CA -0.199 61.858 62.100 -0.071 0.000 1.084 225 T CB 0.331 69.206 68.868 0.012 0.000 0.979 225 T HN 0.618 nan 8.240 nan 0.000 0.532 226 H N 0.214 119.319 119.070 0.058 0.000 2.866 226 H HA 0.417 5.073 4.556 0.167 0.000 0.287 226 H C -0.492 174.844 175.328 0.013 0.000 1.106 226 H CA -0.569 55.500 56.048 0.035 0.000 1.396 226 H CB 0.865 30.611 29.762 -0.027 0.000 1.469 226 H HN 0.654 nan 8.280 nan 0.000 0.500 227 T N 3.870 118.504 114.554 0.134 0.000 2.753 227 T HA 0.177 4.619 4.350 0.153 0.000 0.297 227 T C -0.071 174.689 174.700 0.101 0.000 0.981 227 T CA -0.656 61.500 62.100 0.093 0.000 0.956 227 T CB 0.557 69.485 68.868 0.100 0.000 0.936 227 T HN 0.220 nan 8.240 nan 0.000 0.463 228 L N 4.148 125.348 121.223 -0.038 0.000 2.278 228 L HA 0.341 4.773 4.340 0.153 0.000 0.287 228 L C 1.031 177.958 176.870 0.094 0.000 1.072 228 L CA 0.367 55.148 54.840 -0.099 0.000 0.819 228 L CB 0.266 42.038 42.059 -0.479 0.000 1.176 228 L HN 0.625 nan 8.230 nan 0.000 0.435 229 E N 1.857 122.193 120.200 0.227 0.000 2.166 229 E HA 0.100 4.542 4.350 0.153 0.000 0.192 229 E C -0.031 176.808 176.600 0.399 0.000 0.967 229 E CA 0.714 57.292 56.400 0.296 0.000 0.840 229 E CB 0.286 30.102 29.700 0.193 0.000 0.795 229 E HN 0.737 nan 8.360 nan 0.000 0.470 230 S N -0.899 115.041 115.700 0.400 0.000 2.596 230 S HA 0.546 5.108 4.470 0.153 0.000 0.270 230 S C -2.053 172.859 174.600 0.520 0.000 1.155 230 S CA -1.040 57.357 58.200 0.329 0.000 0.827 230 S CB 1.872 65.194 63.200 0.203 0.000 1.130 230 S HN 0.226 nan 8.310 nan 0.000 0.467 231 W N 1.906 123.357 121.300 0.252 0.000 3.827 231 W HA 0.615 5.385 4.660 0.183 0.000 0.307 231 W C -1.657 175.107 176.519 0.409 0.000 1.204 231 W CA -0.222 57.367 57.345 0.406 0.000 1.250 231 W CB 1.303 31.075 29.460 0.520 0.000 1.281 231 W HN 1.269 nan 8.180 nan 0.000 0.494 232 S N 5.063 120.941 115.700 0.297 0.000 2.521 232 S HA 0.866 5.428 4.470 0.153 0.000 0.295 232 S C -1.597 172.874 174.600 -0.214 0.000 1.098 232 S CA -0.568 57.588 58.200 -0.074 0.000 0.999 232 S CB 2.277 65.471 63.200 -0.010 0.000 1.034 232 S HN 0.635 nan 8.310 nan 0.000 0.483 233 F N 1.491 120.925 119.950 -0.860 0.000 2.578 233 F HA 0.755 5.386 4.527 0.173 0.000 0.311 233 F C -0.629 174.744 175.800 -0.712 0.000 1.094 233 F CA -0.022 57.491 58.000 -0.811 0.000 0.923 233 F CB 2.314 40.549 39.000 -1.276 0.000 1.230 233 F HN 0.829 nan 8.300 nan 0.000 0.450 234 T N 3.328 117.276 114.554 -1.010 0.000 2.956 234 T HA 0.638 5.080 4.350 0.153 0.000 0.312 234 T C -1.878 172.416 174.700 -0.676 0.000 1.151 234 T CA -0.427 61.309 62.100 -0.607 0.000 1.024 234 T CB 1.380 70.046 68.868 -0.338 0.000 1.140 234 T HN 0.816 nan 8.240 nan 0.000 0.473 235 S N 2.129 117.666 115.700 -0.273 0.000 2.543 235 S HA 0.716 5.278 4.470 0.153 0.000 0.271 235 S C -1.381 173.225 174.600 0.009 0.000 1.148 235 S CA -0.394 57.765 58.200 -0.068 0.000 0.914 235 S CB 1.915 65.197 63.200 0.137 0.000 1.096 235 S HN 0.930 nan 8.310 nan 0.000 0.471 236 T N 4.743 119.306 114.554 0.014 0.000 3.032 236 T HA 0.467 4.909 4.350 0.153 0.000 0.312 236 T C -1.026 173.658 174.700 -0.027 0.000 1.078 236 T CA -0.550 61.544 62.100 -0.010 0.000 1.028 236 T CB 0.533 69.381 68.868 -0.033 0.000 1.091 236 T HN 0.639 nan 8.240 nan 0.000 0.457 237 L N 5.383 126.564 121.223 -0.069 0.000 2.455 237 L HA 0.464 4.896 4.340 0.153 0.000 0.272 237 L C -0.233 176.529 176.870 -0.180 0.000 1.174 237 L CA -0.110 54.653 54.840 -0.130 0.000 0.869 237 L CB 0.347 42.282 42.059 -0.206 0.000 1.130 237 L HN 0.500 nan 8.230 nan 0.000 0.474 238 L N 2.600 123.722 121.223 -0.169 0.000 2.350 238 L HA 0.439 4.871 4.340 0.153 0.000 0.260 238 L C -1.103 175.647 176.870 -0.200 0.000 1.015 238 L CA -0.987 53.734 54.840 -0.198 0.000 0.821 238 L CB 1.881 43.892 42.059 -0.081 0.000 1.370 238 L HN 0.260 nan 8.230 nan 0.000 0.416 239 Y N 0.814 121.113 120.300 -0.002 0.000 2.393 239 Y HA 0.448 5.090 4.550 0.155 0.000 0.338 239 Y C 1.116 177.012 175.900 -0.006 0.000 1.029 239 Y CA -0.118 57.983 58.100 0.002 0.000 1.239 239 Y CB 0.596 39.056 38.460 -0.000 0.000 1.170 239 Y HN 0.676 nan 8.280 nan 0.000 0.515 240 T N 0.000 114.640 114.554 0.144 0.000 3.816 240 T HA 0.000 4.442 4.350 0.153 0.000 0.228 240 T CA 0.000 62.141 62.100 0.069 0.000 1.349 240 T CB 0.000 68.896 68.868 0.046 0.000 0.612 240 T HN 0.000 nan 8.240 nan 0.000 0.658