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 3m4u_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTAKSFPMA QLSTRAQYSR MQREFVQLQR QENPRNINFT TSLKNRHKNR DATA SEQUENCE YLDILANEET IYPPVLXXXX XXXXXYPYIN GNLIDLDLPH TFVACQAPVP DATA SEQUENCE QGVPDFLETL SEKKVDLVVM LTKLREGGVL KAERYWPEEX EDSLSFXXXX DATA SEQUENCE XDAIKVTRDA EASYEVDAEL DIVRRPLVIH VPGKPMHRVL QVQYVGWPDH DATA SEQUENCE GVPESAASFD ELLSVIKNCV TTSPILVHCS AGIGRTGTLI GAYAALLHIE DATA SEQUENCE RGILTDSTVY SIVAAMKQKR FGMVQRLEQY AVIYMTVLGR LGVDISGL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.293 176.300 -0.012 0.000 1.140 1 M CA 0.000 55.289 55.300 -0.018 0.000 0.988 1 M CB 0.000 32.589 32.600 -0.019 0.000 1.302 2 S N 2.066 117.758 115.700 -0.013 0.000 2.584 2 S HA 0.660 5.115 4.470 -0.026 0.000 0.270 2 S C 0.191 174.788 174.600 -0.005 0.000 1.346 2 S CA 0.002 58.201 58.200 -0.001 0.000 1.018 2 S CB 1.069 64.271 63.200 0.004 0.000 0.899 2 S HN 0.735 nan 8.310 nan 0.000 0.542 3 T N -2.229 112.335 114.554 0.016 0.000 2.858 3 T HA 0.705 5.039 4.350 -0.026 0.000 0.285 3 T C 1.091 175.824 174.700 0.055 0.000 1.052 3 T CA -0.387 61.726 62.100 0.021 0.000 1.009 3 T CB 1.023 69.905 68.868 0.023 0.000 1.241 3 T HN 0.459 nan 8.240 nan 0.000 0.542 4 A N 0.357 123.215 122.820 0.063 0.000 2.024 4 A HA -0.022 4.283 4.320 -0.026 0.000 0.220 4 A C 2.118 179.776 177.584 0.124 0.000 1.164 4 A CA 1.135 53.241 52.037 0.116 0.000 0.643 4 A CB -0.870 18.183 19.000 0.089 0.000 0.806 4 A HN 0.664 nan 8.150 nan 0.000 0.451 5 K N 0.458 120.907 120.400 0.082 0.000 2.280 5 K HA -0.018 4.287 4.320 -0.026 0.000 0.202 5 K C 1.478 178.130 176.600 0.088 0.000 1.047 5 K CA 1.263 57.591 56.287 0.068 0.000 0.942 5 K CB -0.416 32.112 32.500 0.046 0.000 0.739 5 K HN 0.447 nan 8.250 nan 0.000 0.457 6 S N -0.271 115.502 115.700 0.121 0.000 2.605 6 S HA 0.125 4.580 4.470 -0.026 0.000 0.217 6 S C -0.209 174.553 174.600 0.270 0.000 0.958 6 S CA -0.327 57.963 58.200 0.150 0.000 0.919 6 S CB -0.010 63.266 63.200 0.127 0.000 0.780 6 S HN 0.148 nan 8.310 nan 0.000 0.507 7 F N 1.808 121.781 119.950 0.038 0.000 2.872 7 F HA 0.400 4.912 4.527 -0.026 0.000 0.365 7 F C -2.607 173.217 175.800 0.041 0.000 1.296 7 F CA -2.400 55.631 58.000 0.052 0.000 1.199 7 F CB 1.326 40.361 39.000 0.060 0.000 1.687 7 F HN -0.080 nan 8.300 nan 0.000 0.604 8 P HA -0.269 nan 4.420 nan 0.000 0.217 8 P C 2.019 179.222 177.300 -0.163 0.000 1.148 8 P CA 1.380 64.415 63.100 -0.108 0.000 0.834 8 P CB 0.076 31.708 31.700 -0.114 0.000 0.783 9 M N -0.297 119.087 119.600 -0.359 0.000 2.260 9 M HA -0.162 4.303 4.480 -0.026 0.000 0.261 9 M C 1.803 178.054 176.300 -0.081 0.000 1.066 9 M CA 1.875 56.994 55.300 -0.302 0.000 1.082 9 M CB -0.961 31.321 32.600 -0.531 0.000 1.388 9 M HN -0.113 nan 8.290 nan 0.000 0.419 10 A N -0.193 122.655 122.820 0.046 0.000 2.015 10 A HA -0.142 4.162 4.320 -0.026 0.000 0.219 10 A C 1.837 179.449 177.584 0.046 0.000 1.163 10 A CA 1.526 53.634 52.037 0.117 0.000 0.646 10 A CB -0.562 18.553 19.000 0.193 0.000 0.806 10 A HN 0.734 nan 8.150 nan 0.000 0.448 11 Q N -0.884 118.925 119.800 0.015 0.000 2.247 11 Q HA 0.276 4.601 4.340 -0.026 0.000 0.204 11 Q C -0.466 175.528 176.000 -0.011 0.000 0.872 11 Q CA -0.220 55.586 55.803 0.005 0.000 0.951 11 Q CB -0.179 28.563 28.738 0.006 0.000 1.099 11 Q HN 0.391 nan 8.270 nan 0.000 0.501 12 L N 2.772 123.979 121.223 -0.026 0.000 2.395 12 L HA 0.156 4.481 4.340 -0.026 0.000 0.269 12 L C 0.549 177.407 176.870 -0.020 0.000 1.133 12 L CA -0.106 54.715 54.840 -0.033 0.000 0.812 12 L CB 1.396 43.419 42.059 -0.060 0.000 1.125 12 L HN 0.169 nan 8.230 nan 0.000 0.452 13 S N 0.904 116.595 115.700 -0.015 0.000 2.559 13 S HA -0.021 4.434 4.470 -0.026 0.000 0.282 13 S C 1.258 175.855 174.600 -0.005 0.000 1.336 13 S CA 0.072 58.267 58.200 -0.008 0.000 1.037 13 S CB 0.104 63.300 63.200 -0.006 0.000 0.853 13 S HN 0.697 nan 8.310 nan 0.000 0.523 14 T N 1.658 116.211 114.554 -0.003 0.000 2.699 14 T HA -0.208 4.127 4.350 -0.026 0.000 0.268 14 T C 1.888 176.605 174.700 0.028 0.000 1.036 14 T CA 1.857 63.959 62.100 0.004 0.000 1.147 14 T CB -0.417 68.445 68.868 -0.010 0.000 0.862 14 T HN 0.791 nan 8.240 nan 0.000 0.446 15 R N 1.065 121.577 120.500 0.020 0.000 2.092 15 R HA 0.061 4.386 4.340 -0.026 0.000 0.231 15 R C 2.485 178.834 176.300 0.082 0.000 1.119 15 R CA 1.330 57.459 56.100 0.049 0.000 0.970 15 R CB -0.389 29.924 30.300 0.021 0.000 0.864 15 R HN 0.353 nan 8.270 nan 0.000 0.440 16 A N 0.776 123.616 122.820 0.034 0.000 1.929 16 A HA -0.119 4.186 4.320 -0.026 0.000 0.216 16 A C 2.040 179.618 177.584 -0.011 0.000 1.176 16 A CA 1.065 53.109 52.037 0.011 0.000 0.628 16 A CB -0.317 18.676 19.000 -0.013 0.000 0.816 16 A HN 0.499 nan 8.150 nan 0.000 0.444 17 Q N -1.777 118.012 119.800 -0.017 0.000 2.050 17 Q HA -0.220 4.105 4.340 -0.026 0.000 0.202 17 Q C 2.039 178.007 176.000 -0.054 0.000 0.980 17 Q CA 1.968 57.724 55.803 -0.077 0.000 0.840 17 Q CB -0.399 28.299 28.738 -0.066 0.000 0.898 17 Q HN 0.843 nan 8.270 nan 0.000 0.424 18 Y N 0.708 120.963 120.300 -0.075 0.000 2.181 18 Y HA -0.239 4.296 4.550 -0.025 0.000 0.288 18 Y C 2.641 178.532 175.900 -0.015 0.000 1.146 18 Y CA 1.659 59.734 58.100 -0.043 0.000 1.164 18 Y CB -0.344 38.100 38.460 -0.027 0.000 0.982 18 Y HN 0.044 nan 8.280 nan 0.000 0.515 19 S N 0.167 115.884 115.700 0.028 0.000 2.368 19 S HA -0.250 4.205 4.470 -0.026 0.000 0.225 19 S C 2.302 176.845 174.600 -0.094 0.000 1.030 19 S CA 1.528 59.708 58.200 -0.034 0.000 0.999 19 S CB -0.556 62.676 63.200 0.054 0.000 0.844 19 S HN 0.647 nan 8.310 nan 0.000 0.459 20 R N 0.193 120.646 120.500 -0.078 0.000 2.073 20 R HA -0.029 4.296 4.340 -0.026 0.000 0.234 20 R C 2.491 178.772 176.300 -0.032 0.000 1.134 20 R CA 1.985 58.045 56.100 -0.066 0.000 0.952 20 R CB -0.404 29.834 30.300 -0.104 0.000 0.850 20 R HN 0.459 nan 8.270 nan 0.000 0.433 21 M N 0.707 120.253 119.600 -0.089 0.000 2.108 21 M HA -0.216 4.249 4.480 -0.026 0.000 0.261 21 M C 2.459 178.809 176.300 0.084 0.000 1.066 21 M CA 2.147 57.488 55.300 0.068 0.000 1.107 21 M CB -0.305 32.270 32.600 -0.041 0.000 1.356 21 M HN 0.283 nan 8.290 nan 0.000 0.406 22 Q N 0.537 120.232 119.800 -0.176 0.000 2.079 22 Q HA -0.118 4.207 4.340 -0.026 0.000 0.200 22 Q C 1.868 177.867 176.000 -0.002 0.000 0.974 22 Q CA 1.529 57.238 55.803 -0.157 0.000 0.840 22 Q CB -0.427 28.074 28.738 -0.396 0.000 0.898 22 Q HN 0.287 nan 8.270 nan 0.000 0.430 23 R N 0.748 121.244 120.500 -0.006 0.000 2.073 23 R HA -0.090 4.234 4.340 -0.026 0.000 0.234 23 R C 2.219 178.569 176.300 0.082 0.000 1.134 23 R CA 1.776 57.893 56.100 0.028 0.000 0.952 23 R CB -0.459 29.850 30.300 0.014 0.000 0.850 23 R HN 0.606 nan 8.270 nan 0.000 0.433 24 E N -0.312 119.982 120.200 0.157 0.000 2.077 24 E HA -0.184 4.151 4.350 -0.026 0.000 0.193 24 E C 1.748 178.432 176.600 0.140 0.000 0.989 24 E CA 1.064 57.634 56.400 0.284 0.000 0.800 24 E CB -0.208 29.803 29.700 0.520 0.000 0.746 24 E HN 0.141 nan 8.360 nan 0.000 0.452 25 F N 1.245 121.095 119.950 -0.166 0.000 2.186 25 F HA -0.124 4.389 4.527 -0.023 0.000 0.299 25 F C 2.157 177.838 175.800 -0.198 0.000 1.090 25 F CA 1.111 58.885 58.000 -0.377 0.000 1.307 25 F CB -0.522 38.282 39.000 -0.326 0.000 1.019 25 F HN -0.050 nan 8.300 nan 0.000 0.489 26 V N 0.225 120.086 119.914 -0.088 0.000 2.332 26 V HA -0.336 3.769 4.120 -0.026 0.000 0.248 26 V C 2.218 178.221 176.094 -0.152 0.000 1.055 26 V CA 2.753 64.972 62.300 -0.136 0.000 1.038 26 V CB -1.030 30.774 31.823 -0.032 0.000 0.651 26 V HN 0.465 nan 8.190 nan 0.000 0.450 27 Q N -0.697 119.066 119.800 -0.062 0.000 2.084 27 Q HA -0.170 4.155 4.340 -0.026 0.000 0.202 27 Q C 2.227 178.173 176.000 -0.089 0.000 0.978 27 Q CA 1.858 57.657 55.803 -0.007 0.000 0.844 27 Q CB -0.085 28.732 28.738 0.132 0.000 0.898 27 Q HN 0.813 nan 8.270 nan 0.000 0.426 28 L N 0.471 121.555 121.223 -0.231 0.000 2.141 28 L HA -0.198 4.127 4.340 -0.026 0.000 0.209 28 L C 2.575 179.191 176.870 -0.423 0.000 1.094 28 L CA 0.794 55.403 54.840 -0.385 0.000 0.763 28 L CB -0.323 41.389 42.059 -0.577 0.000 0.908 28 L HN 0.200 nan 8.230 nan 0.000 0.437 29 Q N 0.534 120.000 119.800 -0.556 0.000 2.226 29 Q HA -0.155 4.170 4.340 -0.026 0.000 0.204 29 Q C 1.930 177.786 176.000 -0.240 0.000 0.975 29 Q CA 1.226 56.729 55.803 -0.499 0.000 0.866 29 Q CB -0.073 28.327 28.738 -0.563 0.000 0.915 29 Q HN 0.641 nan 8.270 nan 0.000 0.440 30 R N -0.249 120.155 120.500 -0.159 0.000 2.432 30 R HA 0.147 4.471 4.340 -0.026 0.000 0.260 30 R C 1.659 177.948 176.300 -0.018 0.000 0.935 30 R CA 0.028 56.095 56.100 -0.054 0.000 1.080 30 R CB -0.141 30.137 30.300 -0.037 0.000 1.155 30 R HN 0.113 nan 8.270 nan 0.000 0.531 31 Q N 1.454 121.225 119.800 -0.047 0.000 2.135 31 Q HA -0.079 4.246 4.340 -0.026 0.000 0.204 31 Q C -0.229 175.795 176.000 0.040 0.000 0.981 31 Q CA 1.237 57.036 55.803 -0.006 0.000 0.856 31 Q CB 0.302 29.017 28.738 -0.038 0.000 0.902 31 Q HN 0.295 nan 8.270 nan 0.000 0.425 32 E N 1.480 121.730 120.200 0.084 0.000 2.191 32 E HA 0.203 4.538 4.350 -0.026 0.000 0.278 32 E C -1.017 175.717 176.600 0.224 0.000 0.972 32 E CA -0.515 55.999 56.400 0.190 0.000 0.804 32 E CB 1.211 31.126 29.700 0.358 0.000 1.110 32 E HN 0.187 nan 8.360 nan 0.000 0.394 33 N N 3.748 122.523 118.700 0.125 0.000 2.457 33 N HA 0.194 4.919 4.740 -0.026 0.000 0.250 33 N C -2.048 173.453 175.510 -0.016 0.000 0.982 33 N CA -1.966 51.124 53.050 0.066 0.000 0.941 33 N CB 1.468 39.974 38.487 0.030 0.000 1.120 33 N HN 0.023 nan 8.380 nan 0.000 0.505 34 P HA -0.051 nan 4.420 nan 0.000 0.219 34 P C 1.204 178.475 177.300 -0.049 0.000 1.150 34 P CA 1.178 64.105 63.100 -0.289 0.000 0.814 34 P CB 0.290 31.665 31.700 -0.541 0.000 0.787 35 R N 0.255 120.732 120.500 -0.037 0.000 2.237 35 R HA -0.019 4.305 4.340 -0.026 0.000 0.219 35 R C 1.687 177.976 176.300 -0.019 0.000 1.080 35 R CA 1.478 57.575 56.100 -0.005 0.000 0.995 35 R CB -1.966 28.329 30.300 -0.008 0.000 0.875 35 R HN 0.172 nan 8.270 nan 0.000 0.462 36 N N 0.084 118.758 118.700 -0.043 0.000 2.279 36 N HA 0.222 4.947 4.740 -0.026 0.000 0.226 36 N C -1.009 174.430 175.510 -0.118 0.000 1.126 36 N CA -0.229 52.786 53.050 -0.058 0.000 0.846 36 N CB -0.046 38.421 38.487 -0.034 0.000 1.050 36 N HN 0.491 nan 8.380 nan 0.000 0.502 37 I N 0.315 120.763 120.570 -0.202 0.000 2.509 37 I HA 0.229 4.383 4.170 -0.026 0.000 0.293 37 I C -0.254 175.470 176.117 -0.655 0.000 1.020 37 I CA -1.153 59.879 61.300 -0.446 0.000 1.088 37 I CB 1.676 39.306 38.000 -0.617 0.000 1.267 37 I HN -0.070 nan 8.210 nan 0.000 0.430 38 N N 5.338 123.712 118.700 -0.543 0.000 2.411 38 N HA 0.207 4.932 4.740 -0.026 0.000 0.259 38 N C -0.686 174.510 175.510 -0.523 0.000 1.103 38 N CA 0.254 53.076 53.050 -0.380 0.000 0.954 38 N CB 0.281 38.654 38.487 -0.191 0.000 1.085 38 N HN 0.356 nan 8.380 nan 0.000 0.485 39 F N 1.512 121.461 119.950 -0.002 0.000 2.805 39 F HA 0.247 4.769 4.527 -0.008 0.000 0.317 39 F C 1.861 177.670 175.800 0.014 0.000 1.146 39 F CA -0.430 57.579 58.000 0.015 0.000 1.265 39 F CB -0.092 38.910 39.000 0.003 0.000 0.992 39 F HN 0.355 nan 8.300 nan 0.000 0.511 40 T N -0.101 114.523 114.554 0.116 0.000 2.536 40 T HA -0.272 4.063 4.350 -0.026 0.000 0.263 40 T C 2.117 176.850 174.700 0.056 0.000 1.115 40 T CA 2.738 64.879 62.100 0.069 0.000 1.180 40 T CB -0.431 68.454 68.868 0.029 0.000 0.864 40 T HN 0.286 nan 8.240 nan 0.000 0.419 41 T N 1.339 115.929 114.554 0.059 0.000 2.720 41 T HA -0.131 4.204 4.350 -0.026 0.000 0.268 41 T C 2.318 176.988 174.700 -0.051 0.000 1.037 41 T CA 1.519 63.631 62.100 0.019 0.000 1.144 41 T CB -0.580 68.336 68.868 0.081 0.000 0.864 41 T HN 0.342 nan 8.240 nan 0.000 0.444 42 S N 0.560 116.317 115.700 0.095 0.000 2.383 42 S HA -0.003 4.452 4.470 -0.026 0.000 0.229 42 S C 1.938 176.508 174.600 -0.050 0.000 1.030 42 S CA 0.883 59.143 58.200 0.100 0.000 1.002 42 S CB -0.437 62.939 63.200 0.292 0.000 0.829 42 S HN 0.400 nan 8.310 nan 0.000 0.467 43 L N 0.607 121.838 121.223 0.014 0.000 2.217 43 L HA 0.030 4.355 4.340 -0.026 0.000 0.211 43 L C 2.308 179.155 176.870 -0.039 0.000 1.107 43 L CA 1.001 55.840 54.840 -0.002 0.000 0.783 43 L CB -0.255 41.829 42.059 0.041 0.000 0.919 43 L HN 0.207 nan 8.230 nan 0.000 0.442 44 K N -0.133 120.226 120.400 -0.068 0.000 2.439 44 K HA -0.011 4.293 4.320 -0.026 0.000 0.197 44 K C 0.651 177.208 176.600 -0.073 0.000 1.041 44 K CA 0.566 56.816 56.287 -0.061 0.000 0.970 44 K CB 0.002 32.468 32.500 -0.056 0.000 0.773 44 K HN 0.353 nan 8.250 nan 0.000 0.479 45 N N 0.794 119.348 118.700 -0.243 0.000 2.338 45 N HA 0.103 4.828 4.740 -0.026 0.000 0.251 45 N C 0.518 175.855 175.510 -0.290 0.000 1.199 45 N CA -0.115 52.709 53.050 -0.377 0.000 0.879 45 N CB 0.622 38.476 38.487 -1.055 0.000 1.159 45 N HN 0.058 nan 8.380 nan 0.000 0.514 46 R N 1.110 121.585 120.500 -0.042 0.000 2.178 46 R HA -0.185 4.140 4.340 -0.026 0.000 0.257 46 R C 1.657 177.960 176.300 0.007 0.000 1.163 46 R CA 1.413 57.515 56.100 0.003 0.000 0.981 46 R CB -0.817 29.509 30.300 0.043 0.000 0.878 46 R HN 0.611 nan 8.270 nan 0.000 0.454 47 H N -0.286 118.762 119.070 -0.037 0.000 2.561 47 H HA 0.063 4.603 4.556 -0.028 0.000 0.278 47 H C 0.590 175.919 175.328 0.001 0.000 1.014 47 H CA 0.713 56.749 56.048 -0.019 0.000 1.211 47 H CB -0.029 29.720 29.762 -0.021 0.000 1.365 47 H HN 0.147 nan 8.280 nan 0.000 0.594 48 K N 0.487 120.630 120.400 -0.428 0.000 2.414 48 K HA 0.135 4.440 4.320 -0.026 0.000 0.204 48 K C -0.303 176.285 176.600 -0.019 0.000 1.026 48 K CA -0.402 55.767 56.287 -0.197 0.000 1.108 48 K CB 0.678 33.078 32.500 -0.166 0.000 0.855 48 K HN 0.060 nan 8.250 nan 0.000 0.517 49 N N 1.447 120.134 118.700 -0.021 0.000 2.455 49 N HA 0.103 4.828 4.740 -0.026 0.000 0.280 49 N C 0.570 176.036 175.510 -0.072 0.000 1.055 49 N CA -0.033 53.028 53.050 0.018 0.000 0.961 49 N CB 1.520 40.033 38.487 0.043 0.000 1.121 49 N HN 0.057 nan 8.380 nan 0.000 0.476 50 R N 2.140 122.559 120.500 -0.135 0.000 2.073 50 R HA -0.011 4.313 4.340 -0.026 0.000 0.229 50 R C -0.348 175.632 176.300 -0.533 0.000 1.120 50 R CA 1.390 57.267 56.100 -0.373 0.000 0.967 50 R CB 0.147 30.163 30.300 -0.474 0.000 0.862 50 R HN 0.519 nan 8.270 nan 0.000 0.436 51 Y N -0.414 119.888 120.300 0.004 0.000 2.376 51 Y HA 0.180 4.714 4.550 -0.028 0.000 0.340 51 Y C 0.547 176.444 175.900 -0.005 0.000 0.965 51 Y CA -0.899 57.204 58.100 0.004 0.000 1.078 51 Y CB 1.717 40.183 38.460 0.011 0.000 1.193 51 Y HN -0.135 nan 8.280 nan 0.000 0.452 52 L N 1.572 122.875 121.223 0.134 0.000 2.021 52 L HA -0.247 4.078 4.340 -0.026 0.000 0.215 52 L C 1.314 178.201 176.870 0.028 0.000 1.074 52 L CA 2.124 57.000 54.840 0.061 0.000 0.760 52 L CB -0.106 41.983 42.059 0.050 0.000 0.889 52 L HN 0.723 nan 8.230 nan 0.000 0.433 53 D N -1.294 119.129 120.400 0.039 0.000 2.402 53 D HA 0.166 4.791 4.640 -0.026 0.000 0.216 53 D C 0.072 176.340 176.300 -0.053 0.000 1.128 53 D CA 0.037 54.016 54.000 -0.036 0.000 0.833 53 D CB 0.737 41.520 40.800 -0.027 0.000 0.971 53 D HN 0.138 nan 8.370 nan 0.000 0.503 54 I N 2.610 123.194 120.570 0.023 0.000 2.306 54 I HA 0.299 4.454 4.170 -0.026 0.000 0.288 54 I C 0.046 176.163 176.117 -0.001 0.000 1.036 54 I CA -0.145 61.176 61.300 0.035 0.000 1.221 54 I CB 0.760 38.834 38.000 0.124 0.000 1.385 54 I HN -0.253 nan 8.210 nan 0.000 0.472 55 L N 4.689 125.841 121.223 -0.118 0.000 2.354 55 L HA 0.729 5.054 4.340 -0.026 0.000 0.264 55 L C 0.251 177.191 176.870 0.118 0.000 1.008 55 L CA -0.964 53.814 54.840 -0.104 0.000 0.819 55 L CB 2.156 43.931 42.059 -0.473 0.000 1.339 55 L HN 0.547 nan 8.230 nan 0.000 0.420 56 A N 1.432 124.412 122.820 0.267 0.000 2.269 56 A HA 0.435 4.739 4.320 -0.026 0.000 0.302 56 A C -0.328 177.515 177.584 0.431 0.000 1.266 56 A CA -0.504 51.720 52.037 0.312 0.000 0.894 56 A CB -0.428 18.701 19.000 0.214 0.000 1.147 56 A HN 0.766 nan 8.150 nan 0.000 0.537 57 N N 2.415 121.355 118.700 0.400 0.000 2.225 57 N HA -0.053 4.672 4.740 -0.026 0.000 0.257 57 N C 1.045 176.616 175.510 0.102 0.000 1.252 57 N CA 0.167 53.318 53.050 0.168 0.000 0.833 57 N CB 0.590 39.143 38.487 0.110 0.000 1.068 57 N HN 0.657 nan 8.380 nan 0.000 0.468 58 E N 2.177 122.378 120.200 0.002 0.000 2.023 58 E HA -0.217 4.118 4.350 -0.026 0.000 0.196 58 E C 1.134 177.755 176.600 0.034 0.000 1.003 58 E CA 1.294 57.710 56.400 0.026 0.000 0.809 58 E CB -0.131 29.556 29.700 -0.022 0.000 0.755 58 E HN 0.649 nan 8.360 nan 0.000 0.449 59 E N -0.354 119.851 120.200 0.008 0.000 2.114 59 E HA -0.163 4.172 4.350 -0.026 0.000 0.199 59 E C 1.437 178.066 176.600 0.049 0.000 1.008 59 E CA 1.783 58.195 56.400 0.020 0.000 0.810 59 E CB -0.079 29.627 29.700 0.010 0.000 0.739 59 E HN 0.294 nan 8.360 nan 0.000 0.456 60 T N -1.585 113.010 114.554 0.069 0.000 3.215 60 T HA 0.292 4.627 4.350 -0.026 0.000 0.271 60 T C 0.520 175.297 174.700 0.129 0.000 1.012 60 T CA -0.417 61.741 62.100 0.096 0.000 0.899 60 T CB -0.150 68.775 68.868 0.096 0.000 1.089 60 T HN -0.004 nan 8.240 nan 0.000 0.552 61 I N 2.052 122.695 120.570 0.121 0.000 2.752 61 I HA 0.328 4.483 4.170 -0.026 0.000 0.287 61 I C -0.782 175.432 176.117 0.162 0.000 1.188 61 I CA -0.453 60.932 61.300 0.142 0.000 1.427 61 I CB 0.577 38.660 38.000 0.139 0.000 1.365 61 I HN 0.372 nan 8.210 nan 0.000 0.585 62 Y N 8.182 128.492 120.300 0.016 0.000 2.457 62 Y HA 0.508 5.042 4.550 -0.027 0.000 0.343 62 Y C -2.495 173.378 175.900 -0.045 0.000 0.994 62 Y CA -2.242 55.853 58.100 -0.008 0.000 1.031 62 Y CB 1.795 40.251 38.460 -0.007 0.000 1.246 62 Y HN 0.420 nan 8.280 nan 0.000 0.449 63 P HA 0.177 nan 4.420 nan 0.000 0.272 63 P C -2.713 174.397 177.300 -0.315 0.000 1.223 63 P CA -1.129 61.528 63.100 -0.739 0.000 0.784 63 P CB 0.093 31.490 31.700 -0.504 0.000 0.923 64 P HA -0.029 nan 4.420 nan 0.000 0.265 64 P C -0.567 176.687 177.300 -0.078 0.000 1.193 64 P CA 0.078 63.111 63.100 -0.112 0.000 0.765 64 P CB 0.010 31.651 31.700 -0.098 0.000 0.823 65 V N 2.853 122.754 119.914 -0.022 0.000 2.370 65 V HA 0.418 4.523 4.120 -0.026 0.000 0.257 65 V C 0.019 176.104 176.094 -0.016 0.000 1.064 65 V CA 0.243 62.539 62.300 -0.008 0.000 0.975 65 V CB -0.963 30.872 31.823 0.021 0.000 1.067 65 V HN 0.334 nan 8.190 nan 0.000 0.485 77 P HA 0.496 nan 4.420 nan 0.000 0.275 77 P C -1.228 176.129 177.300 0.095 0.000 1.227 77 P CA 0.058 63.182 63.100 0.040 0.000 0.781 77 P CB 0.875 32.564 31.700 -0.018 0.000 0.906 78 Y N 2.801 123.088 120.300 -0.022 0.000 2.442 78 Y HA 0.511 5.044 4.550 -0.027 0.000 0.344 78 Y C 0.283 176.181 175.900 -0.004 0.000 0.976 78 Y CA -0.774 57.317 58.100 -0.015 0.000 1.040 78 Y CB 1.520 39.965 38.460 -0.025 0.000 1.228 78 Y HN 0.375 nan 8.280 nan 0.000 0.451 79 I N 1.139 121.272 120.570 -0.728 0.000 4.390 79 I HA 0.372 4.527 4.170 -0.026 0.000 0.334 79 I C 0.030 175.793 176.117 -0.591 0.000 1.379 79 I CA -0.335 60.694 61.300 -0.452 0.000 1.197 79 I CB 0.405 38.340 38.000 -0.109 0.000 1.396 79 I HN 0.669 nan 8.210 nan 0.000 0.511 80 N N 2.727 120.694 118.700 -1.221 0.000 2.696 80 N HA -0.122 4.603 4.740 -0.026 0.000 0.256 80 N C -0.215 175.183 175.510 -0.188 0.000 1.031 80 N CA 1.070 53.803 53.050 -0.529 0.000 0.730 80 N CB -0.955 37.431 38.487 -0.168 0.000 0.894 80 N HN 0.872 nan 8.380 nan 0.000 0.544 81 G N 0.455 109.171 108.800 -0.140 0.000 2.569 81 G HA2 0.695 4.639 3.960 -0.026 0.000 0.300 81 G HA3 0.695 4.639 3.960 -0.026 0.000 0.300 81 G C -0.937 174.017 174.900 0.089 0.000 1.269 81 G CA -0.660 44.447 45.100 0.011 0.000 0.959 81 G HN 0.303 nan 8.290 nan 0.000 0.478 82 N N -0.351 118.406 118.700 0.095 0.000 2.242 82 N HA 0.260 4.984 4.740 -0.026 0.000 0.292 82 N C -1.501 174.054 175.510 0.075 0.000 1.125 82 N CA -0.652 52.470 53.050 0.120 0.000 0.783 82 N CB 2.976 41.533 38.487 0.116 0.000 1.558 82 N HN 0.344 nan 8.380 nan 0.000 0.472 83 L N 2.701 123.988 121.223 0.107 0.000 2.418 83 L HA 0.289 4.614 4.340 -0.026 0.000 0.274 83 L C -0.606 176.305 176.870 0.068 0.000 1.135 83 L CA 0.197 55.065 54.840 0.047 0.000 0.870 83 L CB -0.002 42.130 42.059 0.123 0.000 1.154 83 L HN 0.406 nan 8.230 nan 0.000 0.462 84 I N 4.970 125.587 120.570 0.078 0.000 2.388 84 I HA 0.258 4.412 4.170 -0.026 0.000 0.281 84 I C -0.388 175.830 176.117 0.168 0.000 1.046 84 I CA -0.407 60.971 61.300 0.131 0.000 1.187 84 I CB 0.591 38.682 38.000 0.152 0.000 1.351 84 I HN 0.512 nan 8.210 nan 0.000 0.472 85 D N 7.245 127.718 120.400 0.123 0.000 2.441 85 D HA 0.327 4.952 4.640 -0.026 0.000 0.231 85 D C 0.209 176.585 176.300 0.126 0.000 1.073 85 D CA -0.286 53.781 54.000 0.111 0.000 0.850 85 D CB 1.237 42.079 40.800 0.071 0.000 1.062 85 D HN 0.410 nan 8.370 nan 0.000 0.524 86 L N 2.697 124.021 121.223 0.168 0.000 2.872 86 L HA 0.222 4.547 4.340 -0.026 0.000 0.245 86 L C 0.243 177.208 176.870 0.158 0.000 1.211 86 L CA -0.230 54.711 54.840 0.168 0.000 1.013 86 L CB -0.097 42.087 42.059 0.207 0.000 1.326 86 L HN 0.376 nan 8.230 nan 0.000 0.525 87 D N 1.286 121.758 120.400 0.120 0.000 2.718 87 D HA -0.164 4.461 4.640 -0.026 0.000 0.242 87 D C -0.671 175.686 176.300 0.095 0.000 1.123 87 D CA 0.812 54.864 54.000 0.086 0.000 0.690 87 D CB -0.878 39.964 40.800 0.070 0.000 1.059 87 D HN 0.204 nan 8.370 nan 0.000 0.429 88 L N -1.048 120.250 121.223 0.125 0.000 2.279 88 L HA 0.578 4.902 4.340 -0.026 0.000 0.262 88 L C -1.046 175.872 176.870 0.080 0.000 1.019 88 L CA -2.149 52.779 54.840 0.147 0.000 0.823 88 L CB 0.671 42.922 42.059 0.321 0.000 1.358 88 L HN -0.265 nan 8.230 nan 0.000 0.432 89 P HA -0.109 nan 4.420 nan 0.000 0.216 89 P C -0.113 177.044 177.300 -0.239 0.000 1.150 89 P CA 1.387 64.426 63.100 -0.102 0.000 0.843 89 P CB 0.097 31.721 31.700 -0.127 0.000 0.787 90 H N -1.434 117.634 119.070 -0.002 0.000 2.499 90 H HA 0.364 4.904 4.556 -0.026 0.000 0.340 90 H C 0.580 175.642 175.328 -0.442 0.000 1.148 90 H CA -0.101 55.761 56.048 -0.311 0.000 1.215 90 H CB 1.432 30.839 29.762 -0.592 0.000 1.529 90 H HN 0.001 nan 8.280 nan 0.000 0.510 91 T N -0.471 113.838 114.554 -0.409 0.000 2.950 91 T HA 0.668 5.003 4.350 -0.026 0.000 0.288 91 T C -0.509 173.752 174.700 -0.731 0.000 1.035 91 T CA -0.655 61.203 62.100 -0.405 0.000 1.028 91 T CB 1.146 69.926 68.868 -0.146 0.000 1.109 91 T HN 0.264 nan 8.240 nan 0.000 0.514 92 F N -0.584 119.324 119.950 -0.069 0.000 2.593 92 F HA 0.688 5.199 4.527 -0.027 0.000 0.320 92 F C -0.527 175.155 175.800 -0.196 0.000 1.060 92 F CA -1.239 56.683 58.000 -0.129 0.000 0.940 92 F CB 2.328 41.267 39.000 -0.101 0.000 1.268 92 F HN 0.393 nan 8.300 nan 0.000 0.475 93 V N 1.819 121.711 119.914 -0.037 0.000 2.409 93 V HA 0.746 4.851 4.120 -0.026 0.000 0.291 93 V C -0.547 175.533 176.094 -0.022 0.000 1.020 93 V CA -0.832 61.361 62.300 -0.177 0.000 0.848 93 V CB 1.379 32.918 31.823 -0.474 0.000 0.990 93 V HN 0.867 nan 8.190 nan 0.000 0.430 94 A N 4.841 127.663 122.820 0.003 0.000 2.258 94 A HA 0.804 5.109 4.320 -0.026 0.000 0.316 94 A C -0.132 177.477 177.584 0.042 0.000 1.279 94 A CA -0.355 51.698 52.037 0.026 0.000 0.876 94 A CB 0.548 19.558 19.000 0.017 0.000 1.170 94 A HN 1.303 nan 8.150 nan 0.000 0.520 95 C N 1.787 121.129 119.300 0.069 0.000 3.236 95 C HA 0.822 5.267 4.460 -0.026 0.000 0.312 95 C C -0.310 174.728 174.990 0.079 0.000 1.374 95 C CA -0.825 58.227 59.018 0.058 0.000 1.455 95 C CB 0.908 28.678 27.740 0.049 0.000 1.834 95 C HN 1.100 nan 8.230 nan 0.000 0.460 96 Q N 2.300 122.115 119.800 0.024 0.000 2.471 96 Q HA 0.555 4.879 4.340 -0.026 0.000 0.223 96 Q C 0.116 176.060 176.000 -0.092 0.000 1.045 96 Q CA 0.038 55.854 55.803 0.022 0.000 0.956 96 Q CB 0.706 29.446 28.738 0.004 0.000 1.249 96 Q HN 1.311 nan 8.270 nan 0.000 0.549 97 A N 2.467 125.253 122.820 -0.057 0.000 2.454 97 A HA 0.333 4.638 4.320 -0.026 0.000 0.260 97 A C -2.070 175.311 177.584 -0.338 0.000 1.106 97 A CA -1.486 50.388 52.037 -0.271 0.000 0.780 97 A CB -0.360 18.640 19.000 -0.001 0.000 1.044 97 A HN 0.647 nan 8.150 nan 0.000 0.498 98 P HA 0.145 nan 4.420 nan 0.000 0.264 98 P C 0.372 177.505 177.300 -0.279 0.000 1.193 98 P CA 0.187 63.028 63.100 -0.431 0.000 0.763 98 P CB 0.591 31.898 31.700 -0.656 0.000 0.810 99 V N 1.661 121.463 119.914 -0.187 0.000 3.133 99 V HA 0.186 4.291 4.120 -0.026 0.000 0.305 99 V C -1.545 174.489 176.094 -0.100 0.000 1.084 99 V CA -1.580 60.641 62.300 -0.131 0.000 1.089 99 V CB -0.359 31.400 31.823 -0.108 0.000 1.073 99 V HN 0.291 nan 8.190 nan 0.000 0.477 100 P HA -0.167 nan 4.420 nan 0.000 0.216 100 P C 1.727 179.045 177.300 0.030 0.000 1.153 100 P CA 1.623 64.731 63.100 0.014 0.000 0.858 100 P CB 0.047 31.776 31.700 0.048 0.000 0.789 101 Q N -1.003 118.813 119.800 0.026 0.000 2.291 101 Q HA -0.057 4.268 4.340 -0.026 0.000 0.205 101 Q C 1.865 177.882 176.000 0.028 0.000 0.970 101 Q CA 1.410 57.245 55.803 0.053 0.000 0.876 101 Q CB -0.643 28.143 28.738 0.081 0.000 0.935 101 Q HN 0.225 nan 8.270 nan 0.000 0.455 102 G N -1.048 107.737 108.800 -0.026 0.000 3.042 102 G HA2 0.020 3.965 3.960 -0.026 0.000 0.212 102 G HA3 0.020 3.965 3.960 -0.026 0.000 0.212 102 G C 1.219 176.079 174.900 -0.066 0.000 1.166 102 G CA -0.025 45.055 45.100 -0.034 0.000 0.767 102 G HN 0.168 nan 8.290 nan 0.000 0.546 103 V N 1.718 121.549 119.914 -0.139 0.000 2.343 103 V HA -0.094 4.011 4.120 -0.026 0.000 0.247 103 V C 0.339 176.328 176.094 -0.175 0.000 1.051 103 V CA 1.965 64.093 62.300 -0.288 0.000 1.036 103 V CB -0.812 30.624 31.823 -0.645 0.000 0.654 103 V HN 0.227 nan 8.190 nan 0.000 0.451 104 P HA -0.124 nan 4.420 nan 0.000 0.215 104 P C 1.122 178.433 177.300 0.018 0.000 1.157 104 P CA 1.518 64.631 63.100 0.021 0.000 0.868 104 P CB -0.061 31.689 31.700 0.082 0.000 0.788 105 D N -1.760 118.655 120.400 0.025 0.000 2.133 105 D HA -0.182 4.442 4.640 -0.026 0.000 0.195 105 D C 1.626 177.926 176.300 0.001 0.000 0.997 105 D CA 0.963 54.976 54.000 0.021 0.000 0.840 105 D CB -0.900 39.927 40.800 0.045 0.000 0.947 105 D HN 0.098 nan 8.370 nan 0.000 0.452 106 F N 0.923 120.775 119.950 -0.163 0.000 2.051 106 F HA -0.122 4.389 4.527 -0.027 0.000 0.296 106 F C 2.061 177.751 175.800 -0.184 0.000 1.122 106 F CA 1.292 59.161 58.000 -0.217 0.000 1.201 106 F CB -0.426 38.367 39.000 -0.345 0.000 0.978 106 F HN -0.099 nan 8.300 nan 0.000 0.472 107 L N 0.270 121.436 121.223 -0.095 0.000 2.042 107 L HA -0.250 4.075 4.340 -0.026 0.000 0.210 107 L C 2.553 179.348 176.870 -0.126 0.000 1.076 107 L CA 2.049 56.814 54.840 -0.125 0.000 0.749 107 L CB -0.999 41.073 42.059 0.023 0.000 0.893 107 L HN 0.333 nan 8.230 nan 0.000 0.432 108 E N -0.109 120.044 120.200 -0.077 0.000 2.058 108 E HA -0.228 4.106 4.350 -0.026 0.000 0.194 108 E C 1.985 178.515 176.600 -0.117 0.000 0.997 108 E CA 1.984 58.346 56.400 -0.063 0.000 0.801 108 E CB 0.027 29.709 29.700 -0.030 0.000 0.746 108 E HN 0.391 nan 8.360 nan 0.000 0.450 109 T N 1.551 116.012 114.554 -0.156 0.000 2.746 109 T HA -0.134 4.201 4.350 -0.026 0.000 0.267 109 T C 1.898 176.486 174.700 -0.187 0.000 1.039 109 T CA 1.311 63.313 62.100 -0.164 0.000 1.142 109 T CB -0.231 68.543 68.868 -0.157 0.000 0.866 109 T HN 0.167 nan 8.240 nan 0.000 0.444 110 L N 0.776 121.837 121.223 -0.270 0.000 2.043 110 L HA -0.153 4.172 4.340 -0.026 0.000 0.212 110 L C 2.848 179.570 176.870 -0.246 0.000 1.075 110 L CA 1.272 55.976 54.840 -0.226 0.000 0.752 110 L CB -0.627 41.283 42.059 -0.249 0.000 0.891 110 L HN 0.283 nan 8.230 nan 0.000 0.432 111 S N -0.715 114.848 115.700 -0.229 0.000 2.335 111 S HA -0.166 4.288 4.470 -0.026 0.000 0.217 111 S C 1.986 176.374 174.600 -0.354 0.000 1.032 111 S CA 0.854 58.842 58.200 -0.354 0.000 0.985 111 S CB -0.119 63.004 63.200 -0.128 0.000 0.896 111 S HN 0.309 nan 8.310 nan 0.000 0.445 112 E N 1.146 121.224 120.200 -0.202 0.000 2.108 112 E HA -0.151 4.184 4.350 -0.026 0.000 0.203 112 E C 1.757 178.259 176.600 -0.164 0.000 1.022 112 E CA 1.225 57.532 56.400 -0.155 0.000 0.823 112 E CB -0.172 29.455 29.700 -0.121 0.000 0.744 112 E HN 0.391 nan 8.360 nan 0.000 0.456 113 K N 0.282 120.585 120.400 -0.161 0.000 2.404 113 K HA 0.050 4.354 4.320 -0.026 0.000 0.194 113 K C 0.287 176.815 176.600 -0.120 0.000 1.023 113 K CA -0.090 56.143 56.287 -0.090 0.000 1.094 113 K CB 0.337 32.855 32.500 0.031 0.000 0.841 113 K HN 0.028 nan 8.250 nan 0.000 0.523 114 K N 0.492 120.709 120.400 -0.306 0.000 3.150 114 K HA -0.121 4.183 4.320 -0.026 0.000 0.267 114 K C -0.695 175.901 176.600 -0.007 0.000 1.028 114 K CA 0.125 56.207 56.287 -0.340 0.000 0.753 114 K CB -1.706 30.724 32.500 -0.117 0.000 1.288 114 K HN -0.095 nan 8.250 nan 0.000 0.473 115 V N 1.349 121.272 119.914 0.015 0.000 2.521 115 V HA -0.031 4.074 4.120 -0.026 0.000 0.286 115 V C 1.311 177.520 176.094 0.191 0.000 1.034 115 V CA 0.298 62.646 62.300 0.080 0.000 1.045 115 V CB 1.232 33.060 31.823 0.009 0.000 0.974 115 V HN 0.324 nan 8.190 nan 0.000 0.480 116 D N 2.973 123.425 120.400 0.086 0.000 2.355 116 D HA 0.140 4.764 4.640 -0.026 0.000 0.206 116 D C 0.141 176.443 176.300 0.004 0.000 1.010 116 D CA 0.476 54.499 54.000 0.038 0.000 0.875 116 D CB 0.866 41.677 40.800 0.019 0.000 0.966 116 D HN 0.332 nan 8.370 nan 0.000 0.512 117 L N 1.116 122.339 121.223 0.001 0.000 2.406 117 L HA 0.369 4.694 4.340 -0.026 0.000 0.272 117 L C -1.391 175.488 176.870 0.015 0.000 0.980 117 L CA -0.755 54.080 54.840 -0.009 0.000 0.831 117 L CB 2.287 44.318 42.059 -0.047 0.000 1.253 117 L HN -0.363 nan 8.230 nan 0.000 0.406 118 V N 5.686 125.631 119.914 0.050 0.000 2.417 118 V HA 0.569 4.673 4.120 -0.026 0.000 0.291 118 V C -0.491 175.648 176.094 0.075 0.000 1.024 118 V CA -0.635 61.732 62.300 0.112 0.000 0.861 118 V CB 1.957 33.920 31.823 0.233 0.000 0.985 118 V HN 0.520 nan 8.190 nan 0.000 0.436 119 V N 6.233 126.174 119.914 0.046 0.000 2.370 119 V HA 0.481 4.586 4.120 -0.026 0.000 0.283 119 V C -0.072 175.946 176.094 -0.127 0.000 1.023 119 V CA -0.408 61.877 62.300 -0.025 0.000 0.857 119 V CB 1.532 33.332 31.823 -0.038 0.000 0.985 119 V HN 0.902 nan 8.190 nan 0.000 0.443 120 M N 5.893 125.390 119.600 -0.173 0.000 2.072 120 M HA 0.487 4.951 4.480 -0.026 0.000 0.331 120 M C -0.439 175.751 176.300 -0.183 0.000 1.004 120 M CA -0.448 54.620 55.300 -0.386 0.000 0.952 120 M CB 0.987 33.435 32.600 -0.253 0.000 1.511 120 M HN 0.596 nan 8.290 nan 0.000 0.422 121 L N 3.541 124.638 121.223 -0.210 0.000 2.741 121 L HA 0.272 4.596 4.340 -0.026 0.000 0.237 121 L C 0.497 177.291 176.870 -0.127 0.000 1.178 121 L CA -0.025 54.769 54.840 -0.077 0.000 0.973 121 L CB 0.047 41.978 42.059 -0.213 0.000 1.255 121 L HN 0.689 nan 8.230 nan 0.000 0.498 122 T N -0.543 113.943 114.554 -0.114 0.000 2.906 122 T HA 0.361 4.696 4.350 -0.026 0.000 0.295 122 T C -0.234 174.455 174.700 -0.018 0.000 1.061 122 T CA -0.605 61.450 62.100 -0.076 0.000 1.000 122 T CB 1.846 70.683 68.868 -0.052 0.000 1.103 122 T HN -0.015 nan 8.240 nan 0.000 0.486 123 K N 2.321 122.712 120.400 -0.015 0.000 2.149 123 K HA 0.338 4.642 4.320 -0.026 0.000 0.245 123 K C 1.355 177.994 176.600 0.065 0.000 1.024 123 K CA -0.429 55.873 56.287 0.026 0.000 0.899 123 K CB 0.567 33.071 32.500 0.006 0.000 1.038 123 K HN 0.491 nan 8.250 nan 0.000 0.496 124 L N 0.803 122.078 121.223 0.086 0.000 2.056 124 L HA -0.126 4.198 4.340 -0.026 0.000 0.207 124 L C 0.894 177.788 176.870 0.040 0.000 1.078 124 L CA 1.244 56.125 54.840 0.069 0.000 0.749 124 L CB -0.201 41.891 42.059 0.054 0.000 0.901 124 L HN 0.603 nan 8.230 nan 0.000 0.433 125 R N -0.468 120.053 120.500 0.035 0.000 2.668 125 R HA 0.471 4.796 4.340 -0.026 0.000 0.272 125 R C -1.224 175.090 176.300 0.024 0.000 1.019 125 R CA -0.708 55.409 56.100 0.028 0.000 0.894 125 R CB 1.220 31.534 30.300 0.023 0.000 1.228 125 R HN -0.107 nan 8.270 nan 0.000 0.460 126 E N 1.713 121.928 120.200 0.025 0.000 2.073 126 E HA 0.309 4.643 4.350 -0.026 0.000 0.269 126 E C 0.361 176.976 176.600 0.026 0.000 0.917 126 E CA -0.035 56.378 56.400 0.022 0.000 0.757 126 E CB 1.580 31.293 29.700 0.022 0.000 1.111 126 E HN 0.900 nan 8.360 nan 0.000 0.410 127 G N 3.239 112.052 108.800 0.021 0.000 2.591 127 G HA2 -0.418 3.527 3.960 -0.026 0.000 0.298 127 G HA3 -0.418 3.527 3.960 -0.026 0.000 0.298 127 G C 0.935 175.848 174.900 0.022 0.000 1.195 127 G CA -0.032 45.080 45.100 0.021 0.000 0.989 127 G HN 0.689 nan 8.290 nan 0.000 0.551 128 G N -0.482 108.332 108.800 0.023 0.000 2.572 128 G HA2 0.363 4.307 3.960 -0.026 0.000 0.216 128 G HA3 0.363 4.307 3.960 -0.026 0.000 0.216 128 G C 0.779 175.695 174.900 0.027 0.000 1.133 128 G CA 1.258 46.371 45.100 0.022 0.000 0.791 128 G HN 1.282 nan 8.290 nan 0.000 0.538 129 V N 1.658 121.593 119.914 0.035 0.000 2.508 129 V HA 0.254 4.358 4.120 -0.026 0.000 0.281 129 V C 0.237 176.357 176.094 0.043 0.000 1.041 129 V CA -0.842 61.486 62.300 0.046 0.000 1.016 129 V CB 1.349 33.208 31.823 0.061 0.000 0.984 129 V HN 0.200 nan 8.190 nan 0.000 0.478 130 L N 6.488 127.735 121.223 0.041 0.000 2.331 130 L HA 0.391 4.716 4.340 -0.026 0.000 0.278 130 L C 0.869 177.765 176.870 0.043 0.000 1.106 130 L CA 0.765 55.621 54.840 0.027 0.000 0.824 130 L CB 0.584 42.646 42.059 0.005 0.000 1.142 130 L HN 0.526 nan 8.230 nan 0.000 0.443 131 K N 3.978 124.401 120.400 0.038 0.000 2.462 131 K HA 0.550 4.855 4.320 -0.026 0.000 0.201 131 K C -0.353 176.273 176.600 0.042 0.000 1.268 131 K CA 0.613 56.938 56.287 0.062 0.000 0.933 131 K CB 0.878 33.411 32.500 0.055 0.000 1.162 131 K HN 0.646 nan 8.250 nan 0.000 0.527 132 A N 1.009 123.845 122.820 0.026 0.000 2.610 132 A HA 0.557 4.862 4.320 -0.026 0.000 0.291 132 A C -1.827 175.753 177.584 -0.007 0.000 1.086 132 A CA -0.502 51.551 52.037 0.027 0.000 0.677 132 A CB 1.720 20.791 19.000 0.117 0.000 1.278 132 A HN -0.047 nan 8.150 nan 0.000 0.414 133 E N 0.669 120.851 120.200 -0.030 0.000 2.158 133 E HA 0.478 4.813 4.350 -0.026 0.000 0.271 133 E C -0.070 176.460 176.600 -0.116 0.000 0.911 133 E CA -0.523 55.837 56.400 -0.066 0.000 0.767 133 E CB 1.020 30.681 29.700 -0.064 0.000 1.120 133 E HN 0.567 nan 8.360 nan 0.000 0.405 134 R N 3.430 123.740 120.500 -0.316 0.000 2.538 134 R HA -0.037 4.287 4.340 -0.026 0.000 0.282 134 R C -0.360 175.662 176.300 -0.463 0.000 1.009 134 R CA 0.521 56.115 56.100 -0.843 0.000 1.063 134 R CB 0.210 29.972 30.300 -0.895 0.000 0.945 134 R HN 0.733 nan 8.270 nan 0.000 0.414 135 Y N 1.768 121.800 120.300 -0.447 0.000 2.738 135 Y HA 0.316 4.851 4.550 -0.024 0.000 0.249 135 Y C -1.354 174.703 175.900 0.263 0.000 1.153 135 Y CA -1.439 56.658 58.100 -0.005 0.000 1.165 135 Y CB -0.408 38.020 38.460 -0.052 0.000 1.235 135 Y HN 0.486 nan 8.280 nan 0.000 0.559 136 W N -0.142 121.165 121.300 0.012 0.000 2.761 136 W HA 0.879 5.523 4.660 -0.027 0.000 0.340 136 W C -3.145 173.475 176.519 0.169 0.000 1.072 136 W CA -3.343 54.067 57.345 0.109 0.000 1.215 136 W CB 0.559 29.992 29.460 -0.044 0.000 1.420 136 W HN -0.283 nan 8.180 nan 0.000 0.519 137 P HA 0.312 nan 4.420 nan 0.000 0.269 137 P C -0.228 177.317 177.300 0.409 0.000 1.209 137 P CA 0.600 63.870 63.100 0.283 0.000 0.776 137 P CB 0.669 32.520 31.700 0.251 0.000 0.876 138 E N 0.205 120.545 120.200 0.233 0.000 2.416 138 E HA 0.655 4.989 4.350 -0.026 0.000 0.273 138 E C 0.074 176.757 176.600 0.138 0.000 0.935 138 E CA -0.230 56.327 56.400 0.262 0.000 0.784 138 E CB 0.222 30.031 29.700 0.182 0.000 1.301 138 E HN 0.656 nan 8.360 nan 0.000 0.454 142 D N 0.961 121.369 120.400 0.014 0.000 2.440 142 D HA 0.304 4.928 4.640 -0.026 0.000 0.216 142 D C 0.070 176.397 176.300 0.046 0.000 1.150 142 D CA 0.438 54.445 54.000 0.011 0.000 0.832 142 D CB 1.073 41.868 40.800 -0.008 0.000 0.992 142 D HN 0.157 nan 8.370 nan 0.000 0.502 143 S N -0.692 115.040 115.700 0.053 0.000 2.563 143 S HA 0.619 5.074 4.470 -0.026 0.000 0.279 143 S C -1.972 172.655 174.600 0.045 0.000 1.155 143 S CA -0.458 57.779 58.200 0.061 0.000 0.928 143 S CB 1.001 64.216 63.200 0.026 0.000 1.107 143 S HN 0.332 nan 8.310 nan 0.000 0.462 144 L N 2.961 124.230 121.223 0.077 0.000 2.388 144 L HA 0.725 5.050 4.340 -0.026 0.000 0.264 144 L C -0.709 176.150 176.870 -0.019 0.000 0.998 144 L CA -0.643 54.196 54.840 -0.003 0.000 0.817 144 L CB 2.497 44.611 42.059 0.092 0.000 1.338 144 L HN 0.712 nan 8.230 nan 0.000 0.414 145 S N 1.563 117.110 115.700 -0.254 0.000 2.536 145 S HA 0.788 5.242 4.470 -0.026 0.000 0.287 145 S C -1.116 173.212 174.600 -0.452 0.000 1.101 145 S CA -0.458 57.642 58.200 -0.166 0.000 0.950 145 S CB 1.936 65.085 63.200 -0.085 0.000 1.056 145 S HN 0.325 nan 8.310 nan 0.000 0.481 153 A N 1.552 124.410 122.820 0.064 0.000 2.276 153 A HA 0.655 4.960 4.320 -0.026 0.000 0.316 153 A C 0.088 177.741 177.584 0.114 0.000 1.229 153 A CA -0.543 51.547 52.037 0.088 0.000 0.851 153 A CB 0.618 19.657 19.000 0.065 0.000 1.165 153 A HN 0.228 nan 8.150 nan 0.000 0.513 154 I N 1.636 122.301 120.570 0.159 0.000 2.519 154 I HA 0.253 4.408 4.170 -0.026 0.000 0.287 154 I C 0.466 176.729 176.117 0.243 0.000 1.047 154 I CA -0.042 61.370 61.300 0.187 0.000 1.381 154 I CB 1.261 39.367 38.000 0.175 0.000 1.417 154 I HN 0.693 nan 8.210 nan 0.000 0.540 155 K N 5.019 125.572 120.400 0.255 0.000 2.259 155 K HA 0.681 4.985 4.320 -0.026 0.000 0.252 155 K C -1.617 175.210 176.600 0.378 0.000 0.936 155 K CA -0.534 55.918 56.287 0.275 0.000 0.810 155 K CB 1.747 34.356 32.500 0.182 0.000 1.143 155 K HN 0.369 nan 8.250 nan 0.000 0.427 156 V N 3.486 123.613 119.914 0.354 0.000 2.531 156 V HA 0.500 4.604 4.120 -0.026 0.000 0.301 156 V C -0.448 175.835 176.094 0.315 0.000 1.034 156 V CA -0.635 61.882 62.300 0.361 0.000 0.865 156 V CB 1.529 33.594 31.823 0.403 0.000 0.995 156 V HN 1.050 nan 8.190 nan 0.000 0.424 157 T N 2.015 116.760 114.554 0.319 0.000 2.907 157 T HA 0.688 5.023 4.350 -0.026 0.000 0.290 157 T C -0.111 174.725 174.700 0.226 0.000 1.066 157 T CA -0.995 61.252 62.100 0.245 0.000 1.012 157 T CB 1.742 70.752 68.868 0.237 0.000 1.184 157 T HN 0.489 nan 8.240 nan 0.000 0.522 158 R N 0.309 120.900 120.500 0.153 0.000 2.822 158 R HA 0.403 4.728 4.340 -0.026 0.000 0.277 158 R C -0.534 175.829 176.300 0.104 0.000 1.102 158 R CA -0.513 55.651 56.100 0.107 0.000 1.207 158 R CB 0.134 30.397 30.300 -0.061 0.000 1.139 158 R HN 0.689 nan 8.270 nan 0.000 0.557 159 D N -0.494 119.958 120.400 0.085 0.000 2.425 159 D HA 0.238 4.863 4.640 -0.026 0.000 0.240 159 D C 0.143 176.466 176.300 0.038 0.000 1.080 159 D CA -0.392 53.648 54.000 0.067 0.000 0.836 159 D CB 1.745 42.584 40.800 0.065 0.000 1.125 159 D HN 0.511 nan 8.370 nan 0.000 0.525 160 A N 3.751 126.591 122.820 0.033 0.000 2.121 160 A HA -0.093 4.211 4.320 -0.026 0.000 0.218 160 A C 1.677 179.271 177.584 0.016 0.000 1.154 160 A CA 0.883 52.930 52.037 0.018 0.000 0.679 160 A CB -0.288 18.723 19.000 0.019 0.000 0.795 160 A HN 0.702 nan 8.150 nan 0.000 0.458 161 E N -0.967 119.246 120.200 0.021 0.000 2.482 161 E HA 0.275 4.610 4.350 -0.026 0.000 0.196 161 E C 0.114 176.725 176.600 0.019 0.000 1.047 161 E CA 0.441 56.851 56.400 0.017 0.000 0.869 161 E CB 0.015 29.724 29.700 0.014 0.000 0.836 161 E HN 0.583 nan 8.360 nan 0.000 0.520 162 A N 0.226 123.061 122.820 0.026 0.000 2.573 162 A HA 0.355 4.660 4.320 -0.026 0.000 0.299 162 A C -0.494 177.119 177.584 0.049 0.000 1.060 162 A CA -0.765 51.292 52.037 0.035 0.000 0.736 162 A CB 1.015 20.036 19.000 0.035 0.000 1.280 162 A HN 0.090 nan 8.150 nan 0.000 0.401 163 S N 1.374 117.103 115.700 0.048 0.000 2.693 163 S HA 0.743 5.197 4.470 -0.026 0.000 0.276 163 S C 0.141 174.851 174.600 0.184 0.000 1.192 163 S CA -0.639 57.594 58.200 0.055 0.000 0.994 163 S CB 0.313 63.519 63.200 0.010 0.000 1.012 163 S HN 0.586 nan 8.310 nan 0.000 0.550 164 Y N 0.639 120.941 120.300 0.004 0.000 2.709 164 Y HA 0.083 4.618 4.550 -0.025 0.000 0.348 164 Y C 1.151 177.042 175.900 -0.015 0.000 1.267 164 Y CA 0.132 58.224 58.100 -0.014 0.000 1.486 164 Y CB 0.383 38.838 38.460 -0.008 0.000 1.356 164 Y HN 0.737 nan 8.280 nan 0.000 0.639 165 E N 1.535 121.807 120.200 0.119 0.000 2.294 165 E HA 0.339 4.674 4.350 -0.026 0.000 0.272 165 E C -2.070 174.538 176.600 0.015 0.000 0.896 165 E CA -0.482 55.952 56.400 0.056 0.000 0.802 165 E CB 1.578 31.298 29.700 0.033 0.000 1.267 165 E HN 0.356 nan 8.360 nan 0.000 0.406 166 V N 3.857 123.786 119.914 0.026 0.000 2.432 166 V HA 0.192 4.297 4.120 -0.026 0.000 0.275 166 V C -0.109 175.991 176.094 0.010 0.000 1.043 166 V CA -0.442 61.865 62.300 0.012 0.000 0.925 166 V CB 1.419 33.258 31.823 0.027 0.000 0.985 166 V HN 0.635 nan 8.190 nan 0.000 0.466 167 D N 4.034 124.437 120.400 0.005 0.000 2.485 167 D HA 0.455 5.079 4.640 -0.026 0.000 0.229 167 D C 0.841 177.152 176.300 0.020 0.000 1.101 167 D CA -0.129 53.876 54.000 0.008 0.000 0.906 167 D CB 1.645 42.444 40.800 -0.001 0.000 1.019 167 D HN 0.553 nan 8.370 nan 0.000 0.516 168 A N 3.765 126.597 122.820 0.020 0.000 2.015 168 A HA -0.127 4.178 4.320 -0.026 0.000 0.219 168 A C 1.809 179.410 177.584 0.028 0.000 1.163 168 A CA 0.948 53.000 52.037 0.025 0.000 0.646 168 A CB -0.060 18.953 19.000 0.021 0.000 0.806 168 A HN 0.453 nan 8.150 nan 0.000 0.448 169 E N -0.190 120.023 120.200 0.022 0.000 2.208 169 E HA -0.035 4.300 4.350 -0.026 0.000 0.193 169 E C 1.489 178.108 176.600 0.031 0.000 0.988 169 E CA 0.779 57.192 56.400 0.021 0.000 0.828 169 E CB -0.134 29.572 29.700 0.010 0.000 0.763 169 E HN 0.686 nan 8.360 nan 0.000 0.478 170 L N 0.075 121.321 121.223 0.037 0.000 2.693 170 L HA 0.109 4.433 4.340 -0.026 0.000 0.235 170 L C -0.193 176.768 176.870 0.151 0.000 1.127 170 L CA -0.161 54.710 54.840 0.051 0.000 0.914 170 L CB 0.322 42.375 42.059 -0.010 0.000 1.193 170 L HN -0.127 nan 8.230 nan 0.000 0.502 171 D N 1.236 121.715 120.400 0.132 0.000 2.800 171 D HA -0.162 4.463 4.640 -0.026 0.000 0.232 171 D C -0.322 176.111 176.300 0.222 0.000 1.137 171 D CA 0.967 55.066 54.000 0.164 0.000 0.718 171 D CB -0.897 40.021 40.800 0.196 0.000 1.084 171 D HN 0.229 nan 8.370 nan 0.000 0.432 172 I N 0.022 120.667 120.570 0.125 0.000 2.465 172 I HA 0.379 4.533 4.170 -0.026 0.000 0.291 172 I C 0.155 176.268 176.117 -0.007 0.000 1.014 172 I CA -0.996 60.352 61.300 0.079 0.000 1.093 172 I CB 2.279 40.294 38.000 0.025 0.000 1.267 172 I HN -0.320 nan 8.210 nan 0.000 0.431 173 V N 6.579 126.453 119.914 -0.066 0.000 2.448 173 V HA 0.460 4.565 4.120 -0.026 0.000 0.295 173 V C -0.119 175.856 176.094 -0.198 0.000 1.025 173 V CA -0.711 61.506 62.300 -0.138 0.000 0.859 173 V CB 1.980 33.673 31.823 -0.218 0.000 0.988 173 V HN 0.660 nan 8.190 nan 0.000 0.431 174 R N 4.182 124.584 120.500 -0.164 0.000 2.294 174 R HA 0.633 4.957 4.340 -0.026 0.000 0.319 174 R C -0.515 175.646 176.300 -0.232 0.000 0.984 174 R CA -0.580 55.423 56.100 -0.161 0.000 0.861 174 R CB 1.535 31.791 30.300 -0.074 0.000 1.104 174 R HN 0.587 nan 8.270 nan 0.000 0.451 175 R N 3.808 124.121 120.500 -0.311 0.000 2.407 175 R HA 0.273 4.598 4.340 -0.026 0.000 0.298 175 R C -2.631 173.629 176.300 -0.066 0.000 1.166 175 R CA -2.061 53.782 56.100 -0.427 0.000 1.006 175 R CB 1.833 31.580 30.300 -0.922 0.000 1.145 175 R HN 0.298 nan 8.270 nan 0.000 0.538 176 P HA 0.120 nan 4.420 nan 0.000 0.271 176 P C -0.682 176.727 177.300 0.182 0.000 1.233 176 P CA 0.190 63.357 63.100 0.112 0.000 0.764 176 P CB 0.705 32.468 31.700 0.105 0.000 0.825 177 L N 2.879 124.179 121.223 0.129 0.000 2.309 177 L HA 0.673 4.997 4.340 -0.026 0.000 0.261 177 L C -0.511 176.406 176.870 0.080 0.000 1.021 177 L CA -1.267 53.675 54.840 0.170 0.000 0.823 177 L CB 2.229 44.425 42.059 0.228 0.000 1.366 177 L HN -0.006 nan 8.230 nan 0.000 0.423 178 V N 2.047 122.015 119.914 0.088 0.000 2.588 178 V HA 0.498 4.603 4.120 -0.026 0.000 0.304 178 V C -0.350 175.682 176.094 -0.104 0.000 1.042 178 V CA -0.385 61.887 62.300 -0.045 0.000 0.877 178 V CB 2.019 33.818 31.823 -0.039 0.000 0.996 178 V HN 0.462 nan 8.190 nan 0.000 0.425 179 I N 4.296 124.759 120.570 -0.179 0.000 2.378 179 I HA 0.460 4.615 4.170 -0.026 0.000 0.291 179 I C -0.469 175.497 176.117 -0.251 0.000 0.992 179 I CA -0.484 60.769 61.300 -0.079 0.000 1.154 179 I CB 1.243 39.283 38.000 0.066 0.000 1.315 179 I HN 0.605 nan 8.210 nan 0.000 0.448 180 H N 6.111 125.251 119.070 0.116 0.000 2.725 180 H HA 0.323 4.864 4.556 -0.026 0.000 0.283 180 H C -0.636 174.741 175.328 0.082 0.000 1.110 180 H CA -0.557 55.546 56.048 0.091 0.000 1.289 180 H CB 1.396 31.206 29.762 0.081 0.000 1.400 180 H HN 0.229 nan 8.280 nan 0.000 0.493 181 V N 5.253 125.247 119.914 0.132 0.000 2.583 181 V HA 0.104 4.209 4.120 -0.026 0.000 0.287 181 V C -1.850 174.301 176.094 0.095 0.000 1.051 181 V CA -1.669 60.689 62.300 0.097 0.000 1.010 181 V CB 1.107 32.958 31.823 0.047 0.000 0.988 181 V HN 0.544 nan 8.190 nan 0.000 0.478 182 P HA 0.204 nan 4.420 nan 0.000 0.262 182 P C 0.858 178.186 177.300 0.048 0.000 1.199 182 P CA 1.258 64.396 63.100 0.064 0.000 0.763 182 P CB 0.418 32.150 31.700 0.054 0.000 0.790 183 G N 1.579 110.407 108.800 0.046 0.000 2.176 183 G HA2 -0.188 3.756 3.960 -0.026 0.000 0.253 183 G HA3 -0.188 3.756 3.960 -0.026 0.000 0.253 183 G C -0.013 174.906 174.900 0.032 0.000 0.979 183 G CA -0.193 44.928 45.100 0.034 0.000 0.641 183 G HN 0.509 nan 8.290 nan 0.000 0.530 184 K N 0.206 120.631 120.400 0.042 0.000 2.385 184 K HA 0.595 4.900 4.320 -0.026 0.000 0.248 184 K C -2.749 173.881 176.600 0.051 0.000 0.955 184 K CA -2.035 54.272 56.287 0.034 0.000 0.816 184 K CB 1.519 34.031 32.500 0.019 0.000 1.250 184 K HN -0.010 nan 8.250 nan 0.000 0.434 185 P HA 0.061 nan 4.420 nan 0.000 0.266 185 P C 0.116 177.450 177.300 0.058 0.000 1.195 185 P CA -0.147 62.985 63.100 0.053 0.000 0.768 185 P CB 0.250 31.975 31.700 0.042 0.000 0.838 186 M N 1.838 121.475 119.600 0.061 0.000 2.252 186 M HA 0.162 4.627 4.480 -0.026 0.000 0.321 186 M C -0.310 176.005 176.300 0.024 0.000 1.070 186 M CA 0.599 55.888 55.300 -0.019 0.000 1.143 186 M CB 0.085 32.664 32.600 -0.035 0.000 1.498 186 M HN 0.391 nan 8.290 nan 0.000 0.445 187 H N 1.171 120.158 119.070 -0.139 0.000 2.840 187 H HA 0.493 5.034 4.556 -0.025 0.000 0.340 187 H C -1.414 173.869 175.328 -0.075 0.000 1.004 187 H CA -0.709 55.290 56.048 -0.082 0.000 1.288 187 H CB 1.207 30.930 29.762 -0.065 0.000 1.607 187 H HN 0.786 nan 8.280 nan 0.000 0.522 188 R N 3.566 123.742 120.500 -0.541 0.000 2.390 188 R HA 0.474 4.799 4.340 -0.026 0.000 0.291 188 R C -0.990 174.951 176.300 -0.599 0.000 1.070 188 R CA -0.773 55.076 56.100 -0.418 0.000 1.014 188 R CB 1.603 31.771 30.300 -0.219 0.000 1.007 188 R HN 0.333 nan 8.270 nan 0.000 0.466 189 V N 4.839 124.594 119.914 -0.266 0.000 2.808 189 V HA 0.355 4.459 4.120 -0.026 0.000 0.308 189 V C -1.521 174.557 176.094 -0.027 0.000 1.099 189 V CA -1.069 61.154 62.300 -0.128 0.000 0.920 189 V CB 2.178 33.997 31.823 -0.008 0.000 1.014 189 V HN 0.601 nan 8.190 nan 0.000 0.425 190 L N 6.132 127.344 121.223 -0.018 0.000 2.275 190 L HA 0.701 5.026 4.340 -0.026 0.000 0.288 190 L C -0.169 176.705 176.870 0.008 0.000 1.046 190 L CA 0.341 55.176 54.840 -0.008 0.000 0.805 190 L CB 1.577 43.622 42.059 -0.023 0.000 1.193 190 L HN 0.893 nan 8.230 nan 0.000 0.426 191 Q N 3.982 123.778 119.800 -0.006 0.000 2.282 191 Q HA 0.696 5.021 4.340 -0.026 0.000 0.260 191 Q C -1.751 174.181 176.000 -0.113 0.000 0.964 191 Q CA -0.804 54.991 55.803 -0.013 0.000 0.880 191 Q CB 2.039 30.800 28.738 0.039 0.000 1.286 191 Q HN 0.464 nan 8.270 nan 0.000 0.445 192 V N 3.485 123.346 119.914 -0.089 0.000 2.378 192 V HA 0.326 4.430 4.120 -0.026 0.000 0.288 192 V C -0.622 175.403 176.094 -0.114 0.000 1.016 192 V CA -0.593 61.640 62.300 -0.112 0.000 0.840 192 V CB 1.227 33.005 31.823 -0.074 0.000 0.994 192 V HN 0.890 nan 8.190 nan 0.000 0.431 193 Q N 3.903 123.604 119.800 -0.165 0.000 2.333 193 Q HA 0.395 4.720 4.340 -0.026 0.000 0.265 193 Q C -1.841 174.168 176.000 0.015 0.000 0.989 193 Q CA -0.703 55.018 55.803 -0.137 0.000 0.842 193 Q CB 1.639 30.190 28.738 -0.311 0.000 1.262 193 Q HN 0.728 nan 8.270 nan 0.000 0.451 194 Y N 4.401 124.669 120.300 -0.054 0.000 2.326 194 Y HA 0.297 4.831 4.550 -0.026 0.000 0.337 194 Y C 0.153 176.077 175.900 0.040 0.000 1.023 194 Y CA -0.722 57.389 58.100 0.017 0.000 1.143 194 Y CB 1.356 39.879 38.460 0.106 0.000 1.183 194 Y HN 0.484 nan 8.280 nan 0.000 0.485 195 V N 2.432 122.212 119.914 -0.222 0.000 3.483 195 V HA 0.425 4.530 4.120 -0.026 0.000 0.301 195 V C 1.023 176.870 176.094 -0.411 0.000 1.389 195 V CA 0.806 62.954 62.300 -0.253 0.000 1.101 195 V CB 0.243 32.011 31.823 -0.091 0.000 0.971 195 V HN 0.905 nan 8.190 nan 0.000 0.434 196 G N -0.471 107.756 108.800 -0.956 0.000 3.609 196 G HA2 0.178 4.122 3.960 -0.026 0.000 0.280 196 G HA3 0.178 4.122 3.960 -0.026 0.000 0.280 196 G C -0.447 174.137 174.900 -0.526 0.000 1.155 196 G CA -0.193 44.520 45.100 -0.646 0.000 0.876 196 G HN 0.432 nan 8.290 nan 0.000 0.535 197 W N 2.015 122.931 121.300 -0.640 0.000 2.466 197 W HA 0.476 5.122 4.660 -0.023 0.000 0.303 197 W C -2.788 173.628 176.519 -0.171 0.000 0.999 197 W CA -3.585 53.605 57.345 -0.258 0.000 1.437 197 W CB 1.685 31.086 29.460 -0.098 0.000 1.274 197 W HN -0.017 nan 8.180 nan 0.000 0.417 198 P HA -0.033 nan 4.420 nan 0.000 0.268 198 P C 0.031 177.353 177.300 0.036 0.000 1.205 198 P CA 0.316 63.470 63.100 0.089 0.000 0.771 198 P CB 0.805 32.559 31.700 0.090 0.000 0.858 199 D N 2.266 122.608 120.400 -0.097 0.000 2.525 199 D HA -0.125 4.500 4.640 -0.026 0.000 0.235 199 D C 0.892 177.052 176.300 -0.233 0.000 1.137 199 D CA 0.944 54.757 54.000 -0.313 0.000 0.868 199 D CB 0.044 40.600 40.800 -0.408 0.000 1.180 199 D HN 0.515 nan 8.370 nan 0.000 0.465 200 H N -0.159 118.894 119.070 -0.029 0.000 3.631 200 H HA -0.169 4.371 4.556 -0.027 0.000 0.202 200 H C 0.837 176.203 175.328 0.063 0.000 1.029 200 H CA 1.166 57.217 56.048 0.005 0.000 1.208 200 H CB -1.635 28.126 29.762 -0.002 0.000 1.124 200 H HN 0.432 nan 8.280 nan 0.000 0.329 201 G N 0.067 108.980 108.800 0.189 0.000 2.990 201 G HA2 0.641 4.585 3.960 -0.026 0.000 0.208 201 G HA3 0.641 4.585 3.960 -0.026 0.000 0.208 201 G C 0.127 175.260 174.900 0.388 0.000 1.334 201 G CA 0.012 45.250 45.100 0.229 0.000 1.024 201 G HN 0.482 nan 8.290 nan 0.000 0.574 202 V N -2.921 117.100 119.914 0.178 0.000 2.960 202 V HA 0.735 4.840 4.120 -0.026 0.000 0.315 202 V C -2.780 172.978 176.094 -0.560 0.000 1.087 202 V CA -2.645 59.572 62.300 -0.138 0.000 0.982 202 V CB 1.724 33.444 31.823 -0.172 0.000 1.039 202 V HN 0.494 nan 8.190 nan 0.000 0.437 203 P HA 0.101 nan 4.420 nan 0.000 0.263 203 P C 0.373 177.510 177.300 -0.272 0.000 1.175 203 P CA 0.381 63.033 63.100 -0.747 0.000 0.761 203 P CB 0.292 31.520 31.700 -0.787 0.000 0.794 204 E N 0.175 120.337 120.200 -0.064 0.000 2.478 204 E HA -0.018 4.316 4.350 -0.026 0.000 0.198 204 E C 0.303 176.897 176.600 -0.010 0.000 1.046 204 E CA 0.666 57.050 56.400 -0.026 0.000 0.870 204 E CB 0.199 29.902 29.700 0.005 0.000 0.818 204 E HN 0.298 nan 8.360 nan 0.000 0.527 205 S N -1.132 114.568 115.700 -0.000 0.000 2.649 205 S HA 0.459 4.914 4.470 -0.026 0.000 0.274 205 S C 0.195 174.755 174.600 -0.066 0.000 1.176 205 S CA -0.236 57.954 58.200 -0.017 0.000 0.988 205 S CB 1.506 64.726 63.200 0.033 0.000 1.071 205 S HN 0.069 nan 8.310 nan 0.000 0.478 206 A N 4.340 127.120 122.820 -0.066 0.000 1.972 206 A HA 0.221 4.525 4.320 -0.026 0.000 0.219 206 A C 2.232 179.807 177.584 -0.016 0.000 1.169 206 A CA 1.862 53.876 52.037 -0.039 0.000 0.635 206 A CB -1.084 17.895 19.000 -0.036 0.000 0.810 206 A HN 1.391 nan 8.150 nan 0.000 0.446 207 A N -0.594 122.203 122.820 -0.038 0.000 1.930 207 A HA -0.025 4.279 4.320 -0.026 0.000 0.217 207 A C 2.427 179.954 177.584 -0.095 0.000 1.175 207 A CA 1.909 53.916 52.037 -0.051 0.000 0.627 207 A CB -0.748 18.229 19.000 -0.039 0.000 0.815 207 A HN 0.439 nan 8.150 nan 0.000 0.443 208 S N -0.951 114.667 115.700 -0.137 0.000 2.348 208 S HA -0.131 4.323 4.470 -0.026 0.000 0.221 208 S C 1.677 176.058 174.600 -0.366 0.000 1.033 208 S CA 1.457 59.466 58.200 -0.318 0.000 1.010 208 S CB -0.536 62.364 63.200 -0.499 0.000 0.891 208 S HN 0.586 nan 8.310 nan 0.000 0.442 209 F N 2.834 122.520 119.950 -0.441 0.000 2.091 209 F HA -0.185 4.326 4.527 -0.026 0.000 0.299 209 F C 1.922 177.594 175.800 -0.213 0.000 1.103 209 F CA 1.540 59.331 58.000 -0.349 0.000 1.228 209 F CB -0.644 38.158 39.000 -0.329 0.000 0.984 209 F HN 0.110 nan 8.300 nan 0.000 0.477 210 D N -0.013 120.306 120.400 -0.136 0.000 2.123 210 D HA -0.206 4.419 4.640 -0.026 0.000 0.196 210 D C 2.177 178.364 176.300 -0.188 0.000 0.992 210 D CA 1.535 55.435 54.000 -0.167 0.000 0.833 210 D CB -0.419 40.334 40.800 -0.077 0.000 0.954 210 D HN 0.360 nan 8.370 nan 0.000 0.455 211 E N 0.637 120.733 120.200 -0.175 0.000 2.077 211 E HA -0.119 4.215 4.350 -0.026 0.000 0.193 211 E C 2.195 178.689 176.600 -0.176 0.000 0.989 211 E CA 0.801 57.109 56.400 -0.153 0.000 0.800 211 E CB -0.430 29.186 29.700 -0.140 0.000 0.746 211 E HN 0.273 nan 8.360 nan 0.000 0.452 212 L N -0.081 120.999 121.223 -0.239 0.000 2.046 212 L HA -0.175 4.150 4.340 -0.026 0.000 0.208 212 L C 2.633 179.368 176.870 -0.225 0.000 1.077 212 L CA 1.086 55.794 54.840 -0.220 0.000 0.747 212 L CB -0.548 41.377 42.059 -0.222 0.000 0.896 212 L HN 0.184 nan 8.230 nan 0.000 0.432 213 L N -0.861 120.176 121.223 -0.310 0.000 2.079 213 L HA -0.213 4.112 4.340 -0.026 0.000 0.210 213 L C 2.700 179.521 176.870 -0.081 0.000 1.081 213 L CA 1.119 55.831 54.840 -0.213 0.000 0.752 213 L CB -0.455 41.437 42.059 -0.280 0.000 0.896 213 L HN 0.216 nan 8.230 nan 0.000 0.433 214 S N -0.720 114.924 115.700 -0.094 0.000 2.357 214 S HA -0.129 4.326 4.470 -0.026 0.000 0.221 214 S C 2.046 176.620 174.600 -0.044 0.000 1.031 214 S CA 1.108 59.280 58.200 -0.046 0.000 0.982 214 S CB -0.232 62.937 63.200 -0.053 0.000 0.853 214 S HN 0.158 nan 8.310 nan 0.000 0.458 215 V N 2.208 122.077 119.914 -0.076 0.000 2.380 215 V HA -0.216 3.888 4.120 -0.026 0.000 0.251 215 V C 2.015 178.048 176.094 -0.103 0.000 1.063 215 V CA 1.654 63.907 62.300 -0.079 0.000 1.055 215 V CB -0.721 31.048 31.823 -0.090 0.000 0.657 215 V HN 0.444 nan 8.190 nan 0.000 0.455 216 I N -0.467 120.022 120.570 -0.134 0.000 2.286 216 I HA -0.191 3.964 4.170 -0.026 0.000 0.245 216 I C 2.560 178.534 176.117 -0.239 0.000 1.104 216 I CA 1.559 62.705 61.300 -0.257 0.000 1.397 216 I CB -0.369 37.453 38.000 -0.296 0.000 1.072 216 I HN 0.248 nan 8.210 nan 0.000 0.417 217 K N 0.985 121.404 120.400 0.033 0.000 2.097 217 K HA -0.157 4.147 4.320 -0.026 0.000 0.206 217 K C 1.475 178.204 176.600 0.215 0.000 1.049 217 K CA 1.466 57.901 56.287 0.247 0.000 0.933 217 K CB 0.036 32.663 32.500 0.213 0.000 0.717 217 K HN 0.280 nan 8.250 nan 0.000 0.442 218 N N 0.475 119.229 118.700 0.090 0.000 2.336 218 N HA -0.039 4.685 4.740 -0.026 0.000 0.189 218 N C 0.032 175.581 175.510 0.064 0.000 1.113 218 N CA 0.135 53.228 53.050 0.072 0.000 0.858 218 N CB -0.259 38.245 38.487 0.028 0.000 0.970 218 N HN 0.183 nan 8.380 nan 0.000 0.471 219 C N 1.873 121.198 119.300 0.041 0.000 2.634 219 C HA 0.205 4.650 4.460 -0.026 0.000 0.418 219 C C 0.837 175.917 174.990 0.150 0.000 1.373 219 C CA -0.583 58.458 59.018 0.038 0.000 1.756 219 C CB -0.671 27.024 27.740 -0.075 0.000 2.589 219 C HN 0.128 nan 8.230 nan 0.000 0.602 220 V N 7.962 127.925 119.914 0.081 0.000 2.347 220 V HA 0.747 4.851 4.120 -0.026 0.000 0.280 220 V C -0.082 176.042 176.094 0.050 0.000 1.021 220 V CA 0.539 62.879 62.300 0.066 0.000 0.847 220 V CB 1.229 33.070 31.823 0.030 0.000 0.990 220 V HN 1.135 nan 8.190 nan 0.000 0.444 221 T N 2.967 117.551 114.554 0.051 0.000 2.957 221 T HA 0.393 4.728 4.350 -0.026 0.000 0.336 221 T C 0.529 175.230 174.700 0.002 0.000 1.462 221 T CA 0.278 62.397 62.100 0.032 0.000 1.073 221 T CB 1.827 70.722 68.868 0.044 0.000 1.319 221 T HN 0.974 nan 8.240 nan 0.000 0.485 222 T N 0.040 114.592 114.554 -0.003 0.000 3.069 222 T HA 0.379 4.714 4.350 -0.026 0.000 0.252 222 T C 0.567 175.256 174.700 -0.019 0.000 1.053 222 T CA -0.112 61.977 62.100 -0.018 0.000 0.964 222 T CB 0.098 68.960 68.868 -0.011 0.000 1.005 222 T HN 0.410 nan 8.240 nan 0.000 0.532 223 S N 2.587 118.280 115.700 -0.012 0.000 2.638 223 S HA 0.620 5.075 4.470 -0.026 0.000 0.298 223 S C -2.759 171.803 174.600 -0.063 0.000 1.111 223 S CA -1.283 56.906 58.200 -0.019 0.000 1.027 223 S CB 1.240 64.441 63.200 0.002 0.000 1.064 223 S HN 0.131 nan 8.310 nan 0.000 0.525 224 P HA 0.111 nan 4.420 nan 0.000 0.265 224 P C -0.802 176.389 177.300 -0.183 0.000 1.187 224 P CA 0.222 63.206 63.100 -0.193 0.000 0.766 224 P CB 0.148 31.685 31.700 -0.272 0.000 0.820 225 I N 3.180 123.595 120.570 -0.257 0.000 2.371 225 I HA 0.163 4.318 4.170 -0.026 0.000 0.290 225 I C 0.669 176.784 176.117 -0.004 0.000 1.028 225 I CA -0.534 60.683 61.300 -0.138 0.000 1.345 225 I CB 0.518 38.399 38.000 -0.198 0.000 1.407 225 I HN 0.218 nan 8.210 nan 0.000 0.501 226 L N 8.258 129.479 121.223 -0.002 0.000 2.265 226 L HA 0.466 4.791 4.340 -0.026 0.000 0.288 226 L C -0.809 176.120 176.870 0.097 0.000 1.058 226 L CA -0.355 54.503 54.840 0.031 0.000 0.809 226 L CB 0.948 43.009 42.059 0.002 0.000 1.179 226 L HN 0.311 nan 8.230 nan 0.000 0.429 227 V N 4.751 124.721 119.914 0.093 0.000 2.409 227 V HA 0.456 4.560 4.120 -0.026 0.000 0.291 227 V C -0.636 175.516 176.094 0.097 0.000 1.020 227 V CA -0.568 61.761 62.300 0.048 0.000 0.848 227 V CB 1.366 33.161 31.823 -0.045 0.000 0.990 227 V HN 0.955 nan 8.190 nan 0.000 0.430 228 H N 1.925 121.012 119.070 0.029 0.000 2.797 228 H HA 0.943 5.484 4.556 -0.026 0.000 0.372 228 H C -0.185 175.126 175.328 -0.029 0.000 1.168 228 H CA -0.020 56.035 56.048 0.011 0.000 1.163 228 H CB 1.484 31.276 29.762 0.051 0.000 1.778 228 H HN 0.927 nan 8.280 nan 0.000 0.551 229 C N 0.484 119.785 119.300 0.002 0.000 3.312 229 C HA 0.675 5.120 4.460 -0.026 0.000 0.368 229 C C 2.076 177.123 174.990 0.094 0.000 2.465 229 C CA -0.033 58.938 59.018 -0.079 0.000 1.359 229 C CB 1.015 28.625 27.740 -0.218 0.000 2.896 229 C HN 0.899 nan 8.230 nan 0.000 0.470 230 S N -0.195 115.529 115.700 0.040 0.000 2.392 230 S HA -0.121 4.334 4.470 -0.026 0.000 0.225 230 S C 2.052 176.783 174.600 0.219 0.000 1.041 230 S CA 3.489 61.766 58.200 0.129 0.000 1.100 230 S CB -0.540 62.730 63.200 0.116 0.000 1.029 230 S HN 1.807 nan 8.310 nan 0.000 0.424 231 A N -0.611 122.310 122.820 0.168 0.000 1.975 231 A HA 0.455 4.760 4.320 -0.026 0.000 0.215 231 A C 1.709 179.346 177.584 0.088 0.000 1.170 231 A CA 1.150 53.295 52.037 0.181 0.000 0.656 231 A CB -0.995 17.993 19.000 -0.019 0.000 0.821 231 A HN 1.604 nan 8.150 nan 0.000 0.449 232 G N -0.503 108.313 108.800 0.026 0.000 2.248 232 G HA2 -0.229 3.715 3.960 -0.026 0.000 0.263 232 G HA3 -0.229 3.715 3.960 -0.026 0.000 0.263 232 G C 0.498 175.392 174.900 -0.010 0.000 1.082 232 G CA 0.714 45.824 45.100 0.015 0.000 0.863 232 G HN 1.312 nan 8.290 nan 0.000 0.495 233 I N -5.025 115.517 120.570 -0.047 0.000 4.738 233 I HA 0.449 4.603 4.170 -0.026 0.000 0.315 233 I C 2.009 178.085 176.117 -0.067 0.000 1.214 233 I CA 0.724 61.999 61.300 -0.042 0.000 1.337 233 I CB -0.359 37.629 38.000 -0.020 0.000 1.433 233 I HN 0.082 nan 8.210 nan 0.000 0.472 234 G N 1.871 110.610 108.800 -0.101 0.000 2.499 234 G HA2 -0.046 3.899 3.960 -0.026 0.000 0.213 234 G HA3 -0.046 3.899 3.960 -0.026 0.000 0.213 234 G C 1.625 176.418 174.900 -0.177 0.000 1.230 234 G CA 0.580 45.623 45.100 -0.094 0.000 0.813 234 G HN 0.195 nan 8.290 nan 0.000 0.542 235 R N 0.209 120.461 120.500 -0.413 0.000 2.092 235 R HA 0.072 4.397 4.340 -0.026 0.000 0.231 235 R C 2.804 178.802 176.300 -0.503 0.000 1.119 235 R CA 1.601 57.190 56.100 -0.852 0.000 0.970 235 R CB -0.943 28.442 30.300 -1.525 0.000 0.864 235 R HN 0.299 nan 8.270 nan 0.000 0.440 236 T N -0.123 114.243 114.554 -0.314 0.000 2.684 236 T HA -0.152 4.182 4.350 -0.026 0.000 0.267 236 T C 1.980 176.610 174.700 -0.117 0.000 1.036 236 T CA 1.660 63.651 62.100 -0.181 0.000 1.148 236 T CB -0.671 68.130 68.868 -0.112 0.000 0.863 236 T HN 0.566 nan 8.240 nan 0.000 0.436 237 G N 0.809 109.563 108.800 -0.077 0.000 2.422 237 G HA2 -0.171 3.774 3.960 -0.026 0.000 0.218 237 G HA3 -0.171 3.774 3.960 -0.026 0.000 0.218 237 G C 1.702 176.624 174.900 0.037 0.000 1.140 237 G CA 1.295 46.379 45.100 -0.026 0.000 0.775 237 G HN 0.462 nan 8.290 nan 0.000 0.545 238 T N 1.062 115.673 114.554 0.094 0.000 2.777 238 T HA -0.096 4.238 4.350 -0.026 0.000 0.266 238 T C 2.213 177.139 174.700 0.376 0.000 1.040 238 T CA 1.110 63.359 62.100 0.249 0.000 1.141 238 T CB -0.174 68.937 68.868 0.405 0.000 0.868 238 T HN 0.133 nan 8.240 nan 0.000 0.444 239 L N 1.091 122.547 121.223 0.390 0.000 2.005 239 L HA 0.105 4.429 4.340 -0.026 0.000 0.207 239 L C 2.165 179.045 176.870 0.017 0.000 1.072 239 L CA 1.517 56.549 54.840 0.320 0.000 0.744 239 L CB -0.682 41.504 42.059 0.210 0.000 0.895 239 L HN 0.248 nan 8.230 nan 0.000 0.433 240 I N -0.491 119.988 120.570 -0.152 0.000 2.226 240 I HA -0.231 3.923 4.170 -0.026 0.000 0.245 240 I C 2.499 178.560 176.117 -0.093 0.000 1.100 240 I CA 1.314 62.399 61.300 -0.359 0.000 1.374 240 I CB -1.215 36.489 38.000 -0.492 0.000 1.057 240 I HN 0.430 nan 8.210 nan 0.000 0.413 241 G N 0.661 109.452 108.800 -0.016 0.000 2.446 241 G HA2 -0.287 3.657 3.960 -0.026 0.000 0.217 241 G HA3 -0.287 3.657 3.960 -0.026 0.000 0.217 241 G C 1.873 176.785 174.900 0.020 0.000 1.168 241 G CA 0.973 46.080 45.100 0.012 0.000 0.771 241 G HN 0.503 nan 8.290 nan 0.000 0.551 242 A N 0.105 122.979 122.820 0.091 0.000 1.883 242 A HA -0.076 4.229 4.320 -0.026 0.000 0.217 242 A C 2.212 179.814 177.584 0.030 0.000 1.186 242 A CA 1.856 53.950 52.037 0.095 0.000 0.624 242 A CB -0.819 18.351 19.000 0.283 0.000 0.822 242 A HN 0.560 nan 8.150 nan 0.000 0.444 243 Y N 0.758 121.006 120.300 -0.087 0.000 2.081 243 Y HA -0.186 4.348 4.550 -0.026 0.000 0.280 243 Y C 2.640 178.545 175.900 0.008 0.000 1.163 243 Y CA 1.743 59.809 58.100 -0.057 0.000 1.135 243 Y CB -0.709 37.716 38.460 -0.057 0.000 0.970 243 Y HN 0.317 nan 8.280 nan 0.000 0.498 244 A N 0.937 123.765 122.820 0.012 0.000 1.892 244 A HA -0.239 4.065 4.320 -0.026 0.000 0.218 244 A C 2.466 179.949 177.584 -0.170 0.000 1.188 244 A CA 2.606 54.605 52.037 -0.063 0.000 0.631 244 A CB -1.722 17.291 19.000 0.022 0.000 0.822 244 A HN 0.734 nan 8.150 nan 0.000 0.447 245 A N -0.520 122.189 122.820 -0.185 0.000 1.902 245 A HA -0.044 4.261 4.320 -0.026 0.000 0.217 245 A C 2.194 179.689 177.584 -0.147 0.000 1.181 245 A CA 1.498 53.404 52.037 -0.218 0.000 0.623 245 A CB -0.613 18.266 19.000 -0.201 0.000 0.818 245 A HN 0.490 nan 8.150 nan 0.000 0.443 246 L N -1.175 119.958 121.223 -0.150 0.000 2.042 246 L HA -0.195 4.130 4.340 -0.026 0.000 0.210 246 L C 2.579 179.370 176.870 -0.130 0.000 1.076 246 L CA 1.419 56.176 54.840 -0.139 0.000 0.749 246 L CB -0.495 41.480 42.059 -0.141 0.000 0.893 246 L HN 0.491 nan 8.230 nan 0.000 0.432 247 L N -1.078 120.033 121.223 -0.186 0.000 2.141 247 L HA -0.217 4.108 4.340 -0.026 0.000 0.209 247 L C 2.477 179.350 176.870 0.005 0.000 1.094 247 L CA 1.682 56.438 54.840 -0.141 0.000 0.763 247 L CB -0.606 41.306 42.059 -0.244 0.000 0.908 247 L HN 0.246 nan 8.230 nan 0.000 0.437 248 H N -0.923 118.073 119.070 -0.122 0.000 2.423 248 H HA -0.092 4.448 4.556 -0.026 0.000 0.297 248 H C 2.233 177.515 175.328 -0.077 0.000 1.075 248 H CA 1.656 57.658 56.048 -0.076 0.000 1.342 248 H CB 0.186 29.915 29.762 -0.054 0.000 1.395 248 H HN 0.403 nan 8.280 nan 0.000 0.530 249 I N 0.921 121.502 120.570 0.017 0.000 2.202 249 I HA -0.220 3.935 4.170 -0.026 0.000 0.242 249 I C 2.243 178.336 176.117 -0.040 0.000 1.091 249 I CA 1.163 62.441 61.300 -0.037 0.000 1.368 249 I CB -0.255 37.696 38.000 -0.081 0.000 1.058 249 I HN 0.264 nan 8.210 nan 0.000 0.410 250 E N 1.033 121.204 120.200 -0.049 0.000 2.033 250 E HA -0.236 4.099 4.350 -0.026 0.000 0.199 250 E C 2.069 178.642 176.600 -0.045 0.000 1.011 250 E CA 1.273 57.645 56.400 -0.047 0.000 0.815 250 E CB -0.186 29.482 29.700 -0.054 0.000 0.755 250 E HN 0.419 nan 8.360 nan 0.000 0.451 251 R N 0.090 120.556 120.500 -0.057 0.000 2.357 251 R HA 0.000 4.325 4.340 -0.026 0.000 0.202 251 R C 0.922 177.188 176.300 -0.056 0.000 1.047 251 R CA 0.518 56.578 56.100 -0.066 0.000 1.034 251 R CB -0.255 29.983 30.300 -0.103 0.000 0.875 251 R HN 0.280 nan 8.270 nan 0.000 0.473 252 G N 2.583 111.360 108.800 -0.040 0.000 2.323 252 G HA2 -0.242 3.703 3.960 -0.026 0.000 0.292 252 G HA3 -0.242 3.703 3.960 -0.026 0.000 0.292 252 G C 0.497 175.385 174.900 -0.020 0.000 1.040 252 G CA 0.684 45.770 45.100 -0.024 0.000 0.942 252 G HN 0.620 nan 8.290 nan 0.000 0.506 253 I N -2.770 117.783 120.570 -0.028 0.000 3.936 253 I HA 0.542 4.697 4.170 -0.026 0.000 0.330 253 I C 0.695 176.849 176.117 0.062 0.000 1.509 253 I CA -0.940 60.350 61.300 -0.017 0.000 1.126 253 I CB 0.202 38.136 38.000 -0.109 0.000 1.115 253 I HN 0.102 nan 8.210 nan 0.000 0.424 254 L N 1.845 123.112 121.223 0.073 0.000 2.514 254 L HA 0.362 4.686 4.340 -0.026 0.000 0.280 254 L C -0.036 176.931 176.870 0.161 0.000 1.223 254 L CA 1.594 56.502 54.840 0.114 0.000 0.864 254 L CB 0.726 42.803 42.059 0.030 0.000 1.118 254 L HN 0.255 nan 8.230 nan 0.000 0.494 255 T N 2.682 117.376 114.554 0.234 0.000 2.865 255 T HA 0.185 4.519 4.350 -0.026 0.000 0.294 255 T C 0.250 175.126 174.700 0.295 0.000 1.119 255 T CA -0.105 62.126 62.100 0.218 0.000 1.007 255 T CB 1.579 70.548 68.868 0.169 0.000 1.225 255 T HN 0.736 nan 8.240 nan 0.000 0.515 256 D N 0.636 121.133 120.400 0.162 0.000 2.218 256 D HA -0.082 4.542 4.640 -0.026 0.000 0.204 256 D C 1.828 178.178 176.300 0.083 0.000 0.976 256 D CA 1.684 55.710 54.000 0.043 0.000 0.853 256 D CB 0.177 40.962 40.800 -0.025 0.000 0.939 256 D HN 0.407 nan 8.370 nan 0.000 0.481 257 S N -2.258 113.523 115.700 0.136 0.000 2.557 257 S HA 0.084 4.538 4.470 -0.026 0.000 0.223 257 S C 1.616 176.345 174.600 0.214 0.000 0.969 257 S CA 0.031 58.326 58.200 0.159 0.000 0.927 257 S CB 0.025 63.282 63.200 0.095 0.000 0.806 257 S HN 0.043 nan 8.310 nan 0.000 0.489 258 T N 2.422 117.108 114.554 0.221 0.000 2.699 258 T HA -0.092 4.243 4.350 -0.026 0.000 0.268 258 T C 1.738 176.458 174.700 0.034 0.000 1.036 258 T CA 1.780 63.961 62.100 0.135 0.000 1.147 258 T CB -0.464 68.483 68.868 0.131 0.000 0.862 258 T HN 0.336 nan 8.240 nan 0.000 0.446 259 V N 0.007 119.938 119.914 0.029 0.000 2.323 259 V HA -0.109 3.995 4.120 -0.026 0.000 0.244 259 V C 1.936 178.059 176.094 0.048 0.000 1.041 259 V CA 1.394 63.594 62.300 -0.165 0.000 1.025 259 V CB -0.713 30.671 31.823 -0.732 0.000 0.656 259 V HN 0.478 nan 8.190 nan 0.000 0.451 260 Y N 2.176 122.545 120.300 0.114 0.000 2.081 260 Y HA -0.348 4.187 4.550 -0.025 0.000 0.280 260 Y C 2.885 178.865 175.900 0.133 0.000 1.163 260 Y CA 2.439 60.680 58.100 0.235 0.000 1.135 260 Y CB -0.310 38.280 38.460 0.216 0.000 0.970 260 Y HN 0.394 nan 8.280 nan 0.000 0.498 261 S N -0.253 115.638 115.700 0.318 0.000 2.383 261 S HA -0.182 4.273 4.470 -0.026 0.000 0.227 261 S C 2.016 176.660 174.600 0.074 0.000 1.026 261 S CA 1.392 59.723 58.200 0.218 0.000 0.981 261 S CB -0.980 62.346 63.200 0.211 0.000 0.818 261 S HN 0.554 nan 8.310 nan 0.000 0.472 262 I N 1.473 122.056 120.570 0.022 0.000 2.179 262 I HA -0.139 4.016 4.170 -0.026 0.000 0.242 262 I C 2.420 178.532 176.117 -0.009 0.000 1.088 262 I CA 1.219 62.504 61.300 -0.025 0.000 1.357 262 I CB -0.465 37.469 38.000 -0.109 0.000 1.051 262 I HN 0.222 nan 8.210 nan 0.000 0.409 263 V N 1.001 120.912 119.914 -0.006 0.000 2.427 263 V HA -0.250 3.855 4.120 -0.026 0.000 0.248 263 V C 2.672 178.710 176.094 -0.094 0.000 1.051 263 V CA 1.773 64.067 62.300 -0.011 0.000 1.048 263 V CB -0.979 30.899 31.823 0.091 0.000 0.666 263 V HN 0.481 nan 8.190 nan 0.000 0.456 264 A N 0.158 122.881 122.820 -0.163 0.000 1.933 264 A HA -0.103 4.201 4.320 -0.026 0.000 0.218 264 A C 2.425 179.981 177.584 -0.046 0.000 1.175 264 A CA 2.006 53.948 52.037 -0.159 0.000 0.628 264 A CB -0.685 18.233 19.000 -0.136 0.000 0.814 264 A HN 0.559 nan 8.150 nan 0.000 0.444 265 A N -0.632 122.186 122.820 -0.003 0.000 1.930 265 A HA -0.079 4.226 4.320 -0.026 0.000 0.217 265 A C 2.255 179.855 177.584 0.027 0.000 1.175 265 A CA 1.704 53.758 52.037 0.029 0.000 0.627 265 A CB -0.501 18.530 19.000 0.053 0.000 0.815 265 A HN 0.530 nan 8.150 nan 0.000 0.443 266 M N -0.773 118.835 119.600 0.014 0.000 2.099 266 M HA -0.152 4.312 4.480 -0.026 0.000 0.262 266 M C 2.180 178.485 176.300 0.007 0.000 1.067 266 M CA 1.668 56.979 55.300 0.018 0.000 1.124 266 M CB -0.380 32.225 32.600 0.009 0.000 1.353 266 M HN 0.328 nan 8.290 nan 0.000 0.410 267 K N 0.300 120.681 120.400 -0.031 0.000 2.032 267 K HA -0.262 4.043 4.320 -0.026 0.000 0.209 267 K C 1.988 178.598 176.600 0.016 0.000 1.048 267 K CA 1.973 58.225 56.287 -0.059 0.000 0.927 267 K CB -0.338 32.081 32.500 -0.136 0.000 0.712 267 K HN 0.281 nan 8.250 nan 0.000 0.441 268 Q N 1.642 121.457 119.800 0.024 0.000 2.197 268 Q HA -0.194 4.131 4.340 -0.026 0.000 0.207 268 Q C 1.365 177.410 176.000 0.074 0.000 0.984 268 Q CA 1.909 57.746 55.803 0.056 0.000 0.869 268 Q CB 0.072 28.836 28.738 0.043 0.000 0.906 268 Q HN 0.169 nan 8.270 nan 0.000 0.426 269 K N -0.733 119.709 120.400 0.070 0.000 2.262 269 K HA 0.109 4.414 4.320 -0.026 0.000 0.200 269 K C 0.283 176.948 176.600 0.108 0.000 1.049 269 K CA 0.441 56.777 56.287 0.081 0.000 0.979 269 K CB 0.425 32.971 32.500 0.075 0.000 0.773 269 K HN 0.007 nan 8.250 nan 0.000 0.474 270 R N 0.570 121.140 120.500 0.117 0.000 2.695 270 R HA 0.092 4.417 4.340 -0.026 0.000 0.288 270 R C -1.487 174.917 176.300 0.173 0.000 1.344 270 R CA -0.522 55.673 56.100 0.158 0.000 1.005 270 R CB 0.271 30.638 30.300 0.111 0.000 1.233 270 R HN -0.104 nan 8.270 nan 0.000 0.442 271 F N 4.022 124.055 119.950 0.137 0.000 2.604 271 F HA 0.152 4.673 4.527 -0.010 0.000 0.393 271 F C 1.347 177.186 175.800 0.065 0.000 1.043 271 F CA 2.644 60.717 58.000 0.121 0.000 1.227 271 F CB 0.711 39.848 39.000 0.228 0.000 1.016 271 F HN 0.886 nan 8.300 nan 0.000 0.556 272 G N 4.968 113.346 108.800 -0.703 0.000 2.232 272 G HA2 -0.250 3.695 3.960 -0.026 0.000 0.226 272 G HA3 -0.250 3.695 3.960 -0.026 0.000 0.226 272 G C 0.321 175.094 174.900 -0.211 0.000 0.996 272 G CA -0.078 44.721 45.100 -0.503 0.000 0.626 272 G HN 0.558 nan 8.290 nan 0.000 0.509 273 M N 1.054 120.576 119.600 -0.130 0.000 2.323 273 M HA 0.228 4.693 4.480 -0.026 0.000 0.386 273 M C 1.566 177.858 176.300 -0.013 0.000 1.525 273 M CA 1.542 56.811 55.300 -0.052 0.000 0.914 273 M CB -0.205 32.378 32.600 -0.028 0.000 2.042 273 M HN 1.539 nan 8.290 nan 0.000 0.483 274 V N 4.730 124.661 119.914 0.028 0.000 6.241 274 V HA -0.288 3.817 4.120 -0.026 0.000 0.296 274 V C 1.267 177.495 176.094 0.223 0.000 0.558 274 V CA 1.395 63.761 62.300 0.111 0.000 0.647 274 V CB -1.352 30.571 31.823 0.166 0.000 0.380 274 V HN 1.066 nan 8.190 nan 0.000 0.685 275 Q N 1.164 121.051 119.800 0.144 0.000 2.217 275 Q HA -0.122 4.202 4.340 -0.026 0.000 0.209 275 Q C 1.104 177.309 176.000 0.343 0.000 0.988 275 Q CA 1.936 57.863 55.803 0.206 0.000 0.878 275 Q CB 0.129 28.944 28.738 0.129 0.000 0.909 275 Q HN 0.832 nan 8.270 nan 0.000 0.424 276 R N -0.343 120.249 120.500 0.154 0.000 2.854 276 R HA 0.148 4.473 4.340 -0.026 0.000 0.271 276 R C 0.796 176.756 176.300 -0.566 0.000 0.994 276 R CA -0.556 55.542 56.100 -0.003 0.000 0.945 276 R CB 0.873 31.198 30.300 0.041 0.000 1.194 276 R HN 0.016 nan 8.270 nan 0.000 0.476 277 L N 2.118 123.030 121.223 -0.518 0.000 2.012 277 L HA -0.162 4.162 4.340 -0.026 0.000 0.210 277 L C 1.414 178.122 176.870 -0.270 0.000 1.073 277 L CA 2.104 56.582 54.840 -0.604 0.000 0.748 277 L CB -0.402 41.560 42.059 -0.162 0.000 0.891 277 L HN 0.617 nan 8.230 nan 0.000 0.431 278 E N -0.376 119.759 120.200 -0.109 0.000 2.160 278 E HA -0.249 4.086 4.350 -0.026 0.000 0.195 278 E C 2.209 178.782 176.600 -0.045 0.000 0.991 278 E CA 1.600 57.980 56.400 -0.034 0.000 0.810 278 E CB -0.302 29.403 29.700 0.007 0.000 0.742 278 E HN 0.662 nan 8.360 nan 0.000 0.466 279 Q N -1.013 118.754 119.800 -0.055 0.000 2.123 279 Q HA -0.147 4.178 4.340 -0.026 0.000 0.199 279 Q C 1.768 177.772 176.000 0.007 0.000 0.966 279 Q CA 1.093 56.904 55.803 0.014 0.000 0.845 279 Q CB -0.192 28.584 28.738 0.063 0.000 0.907 279 Q HN 0.359 nan 8.270 nan 0.000 0.439 280 Y N 1.068 121.210 120.300 -0.263 0.000 2.242 280 Y HA -0.166 4.369 4.550 -0.024 0.000 0.291 280 Y C 2.177 178.076 175.900 -0.003 0.000 1.137 280 Y CA 1.061 59.056 58.100 -0.176 0.000 1.181 280 Y CB -0.433 37.793 38.460 -0.389 0.000 0.989 280 Y HN 0.070 nan 8.280 nan 0.000 0.527 281 A N -0.739 122.067 122.820 -0.023 0.000 1.933 281 A HA -0.153 4.152 4.320 -0.026 0.000 0.218 281 A C 2.411 179.981 177.584 -0.023 0.000 1.175 281 A CA 1.863 53.897 52.037 -0.005 0.000 0.628 281 A CB -1.330 17.678 19.000 0.014 0.000 0.814 281 A HN 0.312 nan 8.150 nan 0.000 0.444 282 V N 0.465 120.333 119.914 -0.078 0.000 2.282 282 V HA -0.334 3.771 4.120 -0.026 0.000 0.249 282 V C 2.439 178.476 176.094 -0.095 0.000 1.057 282 V CA 2.321 64.529 62.300 -0.153 0.000 1.032 282 V CB -0.717 30.933 31.823 -0.289 0.000 0.645 282 V HN 0.619 nan 8.190 nan 0.000 0.447 283 I N -1.603 118.920 120.570 -0.079 0.000 2.208 283 I HA -0.300 3.855 4.170 -0.026 0.000 0.245 283 I C 2.404 178.448 176.117 -0.122 0.000 1.097 283 I CA 1.926 63.173 61.300 -0.087 0.000 1.363 283 I CB -0.544 37.360 38.000 -0.160 0.000 1.051 283 I HN 0.261 nan 8.210 nan 0.000 0.413 284 Y N 0.584 120.796 120.300 -0.147 0.000 2.181 284 Y HA -0.214 4.320 4.550 -0.026 0.000 0.288 284 Y C 2.670 178.559 175.900 -0.019 0.000 1.146 284 Y CA 1.597 59.660 58.100 -0.061 0.000 1.164 284 Y CB -0.446 37.958 38.460 -0.094 0.000 0.982 284 Y HN 0.063 nan 8.280 nan 0.000 0.515 285 M N -1.154 118.516 119.600 0.117 0.000 2.149 285 M HA -0.239 4.226 4.480 -0.026 0.000 0.261 285 M C 1.966 178.283 176.300 0.029 0.000 1.064 285 M CA 2.068 57.399 55.300 0.053 0.000 1.102 285 M CB -0.585 32.011 32.600 -0.007 0.000 1.369 285 M HN 0.146 nan 8.290 nan 0.000 0.408 286 T N 0.184 114.753 114.554 0.025 0.000 2.746 286 T HA -0.107 4.228 4.350 -0.026 0.000 0.267 286 T C 1.875 176.562 174.700 -0.022 0.000 1.039 286 T CA 1.343 63.469 62.100 0.043 0.000 1.142 286 T CB -0.354 68.591 68.868 0.129 0.000 0.866 286 T HN 0.147 nan 8.240 nan 0.000 0.444 287 V N 1.454 121.326 119.914 -0.069 0.000 2.261 287 V HA -0.106 3.999 4.120 -0.026 0.000 0.246 287 V C 2.504 178.503 176.094 -0.158 0.000 1.047 287 V CA 1.487 63.672 62.300 -0.193 0.000 1.015 287 V CB -0.666 30.930 31.823 -0.378 0.000 0.642 287 V HN 0.423 nan 8.190 nan 0.000 0.446 288 L N 0.293 121.495 121.223 -0.035 0.000 2.083 288 L HA -0.106 4.219 4.340 -0.026 0.000 0.209 288 L C 2.641 179.511 176.870 -0.000 0.000 1.083 288 L CA 1.739 56.594 54.840 0.026 0.000 0.752 288 L CB -1.187 40.938 42.059 0.110 0.000 0.899 288 L HN 0.478 nan 8.230 nan 0.000 0.433 289 G N -0.099 108.698 108.800 -0.005 0.000 2.459 289 G HA2 -0.239 3.705 3.960 -0.026 0.000 0.217 289 G HA3 -0.239 3.705 3.960 -0.026 0.000 0.217 289 G C 1.580 176.467 174.900 -0.022 0.000 1.183 289 G CA 0.320 45.414 45.100 -0.008 0.000 0.776 289 G HN 0.183 nan 8.290 nan 0.000 0.552 290 R N -0.282 120.194 120.500 -0.040 0.000 2.293 290 R HA 0.090 4.415 4.340 -0.026 0.000 0.219 290 R C 1.780 178.050 176.300 -0.049 0.000 1.091 290 R CA 0.210 56.281 56.100 -0.048 0.000 1.004 290 R CB -0.685 29.574 30.300 -0.068 0.000 0.865 290 R HN 0.322 nan 8.270 nan 0.000 0.469 291 L N -0.567 120.626 121.223 -0.050 0.000 2.592 291 L HA 0.255 4.580 4.340 -0.026 0.000 0.227 291 L C 1.029 177.894 176.870 -0.009 0.000 1.127 291 L CA 0.845 55.663 54.840 -0.036 0.000 0.884 291 L CB -0.279 41.754 42.059 -0.043 0.000 1.065 291 L HN 0.454 nan 8.230 nan 0.000 0.457 292 G N -0.543 108.253 108.800 -0.008 0.000 2.136 292 G HA2 -0.220 3.725 3.960 -0.026 0.000 0.242 292 G HA3 -0.220 3.725 3.960 -0.026 0.000 0.242 292 G C 0.184 175.089 174.900 0.009 0.000 0.989 292 G CA 0.239 45.339 45.100 -0.001 0.000 0.682 292 G HN 0.122 nan 8.290 nan 0.000 0.522 293 V N 0.897 120.821 119.914 0.016 0.000 2.439 293 V HA 0.425 4.530 4.120 -0.026 0.000 0.282 293 V C 0.642 176.747 176.094 0.019 0.000 1.039 293 V CA -0.827 61.488 62.300 0.026 0.000 0.913 293 V CB 1.731 33.585 31.823 0.050 0.000 0.983 293 V HN 0.356 nan 8.190 nan 0.000 0.460 294 D N 3.156 123.564 120.400 0.014 0.000 2.472 294 D HA 0.029 4.653 4.640 -0.026 0.000 0.248 294 D C 0.818 177.123 176.300 0.008 0.000 1.174 294 D CA 0.554 54.558 54.000 0.007 0.000 0.883 294 D CB 0.785 41.587 40.800 0.004 0.000 1.149 294 D HN 0.466 nan 8.370 nan 0.000 0.488 295 I N 1.830 122.402 120.570 0.002 0.000 2.584 295 I HA -0.131 4.024 4.170 -0.026 0.000 0.255 295 I C 0.957 177.071 176.117 -0.006 0.000 1.145 295 I CA 0.132 61.432 61.300 0.001 0.000 1.462 295 I CB -0.222 37.774 38.000 -0.007 0.000 1.102 295 I HN 0.371 nan 8.210 nan 0.000 0.433 296 S N 1.839 117.533 115.700 -0.010 0.000 2.715 296 S HA 0.203 4.657 4.470 -0.026 0.000 0.318 296 S C 0.642 175.234 174.600 -0.015 0.000 1.242 296 S CA 0.200 58.391 58.200 -0.015 0.000 1.044 296 S CB 0.029 63.221 63.200 -0.014 0.000 0.760 296 S HN 0.662 nan 8.310 nan 0.000 0.501 297 G N 2.522 111.309 108.800 -0.021 0.000 2.720 297 G HA2 0.122 4.066 3.960 -0.026 0.000 0.207 297 G HA3 0.122 4.066 3.960 -0.026 0.000 0.207 297 G C -0.692 174.195 174.900 -0.023 0.000 1.068 297 G CA -0.521 44.565 45.100 -0.024 0.000 1.077 297 G HN 0.769 nan 8.290 nan 0.000 0.597 298 L N 0.000 121.204 121.223 -0.032 0.000 2.949 298 L HA 0.000 4.325 4.340 -0.026 0.000 0.249 298 L CA 0.000 54.823 54.840 -0.029 0.000 0.813 298 L CB 0.000 42.039 42.059 -0.033 0.000 0.961 298 L HN 0.000 nan 8.230 nan 0.000 0.502