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 1h6d_1_J DATA FIRST_RESID 53 DATA SEQUENCE ATLPAGASQV PTTPAGRPMP YAIRPMPEDR RFGYAIVGLG KYALNQILPG DATA SEQUENCE FAGCQHSRIE ALVSGNAEKA KIVAAEYGVD PRKIYDYSNF DKIAKDPKID DATA SEQUENCE AVYIILPNSL HAEFAIRAFK AGKHVMCEKP MATSVADCQR MIDAAKAANK DATA SEQUENCE KLMIGYRCHY DPMNRAAVKL IRENQLGKLG MVTTDNSDVM DQNDPAQQWR DATA SEQUENCE LRRELAGGGS LMDIGIYGLN GTRYLLGEEP IEVRAYTYSD PNDERFVEVE DATA SEQUENCE DRIIWQMRFR SGALSHGASS YSTTTTSRFS VQGDKAVLLM DPATGYYQNL DATA SEQUENCE ISVQTPGHAN QSMMPQFIMP ANNQFSAQLD HLAEAVINNK PVRSPGEEGM DATA SEQUENCE QDVRLIQAIY EAARTGRPVN TDWGYVRQGG Y 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 53 A HA 0.000 nan 4.320 nan 0.000 0.244 53 A C 0.000 177.583 177.584 -0.001 0.000 1.274 53 A CA 0.000 52.037 52.037 -0.000 0.000 0.836 53 A CB 0.000 19.000 19.000 -0.000 0.000 0.831 54 T N -0.183 114.370 114.554 -0.001 0.000 2.930 54 T HA 0.761 5.111 4.350 -0.000 0.000 0.290 54 T C -0.034 174.665 174.700 -0.002 0.000 1.052 54 T CA -0.818 61.281 62.100 -0.002 0.000 1.017 54 T CB 0.927 69.794 68.868 -0.001 0.000 1.137 54 T HN 0.742 nan 8.240 nan 0.000 0.511 55 L N 2.632 123.853 121.223 -0.003 0.000 2.461 55 L HA 0.328 4.668 4.340 -0.000 0.000 0.272 55 L C -1.344 175.524 176.870 -0.004 0.000 1.197 55 L CA -1.656 53.181 54.840 -0.005 0.000 0.836 55 L CB 0.032 42.087 42.059 -0.006 0.000 1.105 55 L HN 0.611 nan 8.230 nan 0.000 0.477 56 P HA 0.035 nan 4.420 nan 0.000 0.272 56 P C 0.092 177.390 177.300 -0.003 0.000 1.230 56 P CA -0.317 62.782 63.100 -0.002 0.000 0.788 56 P CB 0.904 32.602 31.700 -0.003 0.000 0.949 57 A N 2.608 125.428 122.820 -0.001 0.000 1.883 57 A HA -0.133 4.187 4.320 -0.000 0.000 0.217 57 A C 2.361 179.943 177.584 -0.003 0.000 1.186 57 A CA 2.298 54.334 52.037 -0.001 0.000 0.624 57 A CB -1.849 17.152 19.000 0.002 0.000 0.822 57 A HN 0.679 nan 8.150 nan 0.000 0.444 58 G N -0.500 108.298 108.800 -0.003 0.000 2.491 58 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.218 58 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.218 58 G C 1.782 176.674 174.900 -0.013 0.000 1.180 58 G CA 1.833 46.929 45.100 -0.007 0.000 0.774 58 G HN 0.897 nan 8.290 nan 0.000 0.562 59 A N 1.090 123.901 122.820 -0.015 0.000 1.898 59 A HA -0.003 4.317 4.320 -0.000 0.000 0.216 59 A C 2.726 180.302 177.584 -0.013 0.000 1.181 59 A CA 2.568 54.594 52.037 -0.018 0.000 0.620 59 A CB -0.740 18.250 19.000 -0.018 0.000 0.819 59 A HN 0.810 nan 8.150 nan 0.000 0.442 60 S N -0.549 115.145 115.700 -0.010 0.000 2.474 60 S HA -0.152 4.318 4.470 -0.000 0.000 0.235 60 S C 1.588 176.184 174.600 -0.007 0.000 0.997 60 S CA 1.220 59.416 58.200 -0.007 0.000 0.949 60 S CB -0.349 62.848 63.200 -0.005 0.000 0.766 60 S HN 0.702 nan 8.310 nan 0.000 0.517 61 Q N 0.710 120.506 119.800 -0.007 0.000 2.392 61 Q HA 0.253 4.593 4.340 -0.000 0.000 0.203 61 Q C -0.278 175.718 176.000 -0.007 0.000 0.917 61 Q CA -0.079 55.720 55.803 -0.005 0.000 0.939 61 Q CB 0.258 28.994 28.738 -0.004 0.000 1.063 61 Q HN 0.389 nan 8.270 nan 0.000 0.516 62 V N 3.637 123.545 119.914 -0.010 0.000 2.529 62 V HA 0.048 4.168 4.120 -0.000 0.000 0.292 62 V C -1.911 174.177 176.094 -0.010 0.000 1.028 62 V CA -1.061 61.231 62.300 -0.012 0.000 1.074 62 V CB 0.030 31.843 31.823 -0.017 0.000 0.958 62 V HN 0.124 nan 8.190 nan 0.000 0.481 63 P HA 0.167 nan 4.420 nan 0.000 0.269 63 P C 0.819 178.114 177.300 -0.008 0.000 1.209 63 P CA -0.148 62.948 63.100 -0.006 0.000 0.776 63 P CB 0.441 32.138 31.700 -0.005 0.000 0.876 64 T N -3.177 111.374 114.554 -0.006 0.000 3.107 64 T HA 0.094 4.444 4.350 -0.000 0.000 0.249 64 T C 0.661 175.358 174.700 -0.006 0.000 1.096 64 T CA 0.009 62.105 62.100 -0.007 0.000 1.012 64 T CB -0.672 68.192 68.868 -0.006 0.000 0.977 64 T HN 0.530 nan 8.240 nan 0.000 0.527 65 T N -0.344 114.207 114.554 -0.005 0.000 2.950 65 T HA 0.615 4.965 4.350 -0.000 0.000 0.288 65 T C -3.139 171.559 174.700 -0.004 0.000 1.035 65 T CA -2.268 59.830 62.100 -0.004 0.000 1.028 65 T CB 0.860 69.726 68.868 -0.003 0.000 1.109 65 T HN -0.195 nan 8.240 nan 0.000 0.514 66 P HA 0.423 nan 4.420 nan 0.000 0.258 66 P C -1.045 176.253 177.300 -0.002 0.000 1.172 66 P CA 0.191 63.289 63.100 -0.003 0.000 0.762 66 P CB -0.020 31.679 31.700 -0.002 0.000 0.764 67 A N 3.105 125.923 122.820 -0.003 0.000 2.574 67 A HA 0.690 5.010 4.320 -0.000 0.000 0.297 67 A C 0.036 177.619 177.584 -0.001 0.000 1.062 67 A CA -0.351 51.685 52.037 -0.002 0.000 0.686 67 A CB 1.259 20.258 19.000 -0.003 0.000 1.285 67 A HN 0.541 nan 8.150 nan 0.000 0.403 68 G N 0.858 109.658 108.800 0.001 0.000 2.483 68 G HA2 0.518 4.478 3.960 -0.000 0.000 0.248 68 G HA3 0.518 4.478 3.960 -0.000 0.000 0.248 68 G C -0.171 174.730 174.900 0.002 0.000 1.248 68 G CA -0.270 44.831 45.100 0.002 0.000 0.838 68 G HN 0.660 nan 8.290 nan 0.000 0.566 69 R N 0.657 121.159 120.500 0.002 0.000 2.888 69 R HA 0.462 4.802 4.340 -0.000 0.000 0.264 69 R C -2.132 174.174 176.300 0.009 0.000 1.045 69 R CA -1.416 54.685 56.100 0.001 0.000 0.962 69 R CB 0.230 30.526 30.300 -0.007 0.000 1.210 69 R HN 0.427 nan 8.270 nan 0.000 0.479 70 P HA 0.201 nan 4.420 nan 0.000 0.274 70 P C -0.399 176.921 177.300 0.034 0.000 1.260 70 P CA -0.642 62.474 63.100 0.026 0.000 0.793 70 P CB 0.348 32.069 31.700 0.035 0.000 1.048 71 M N 2.467 122.096 119.600 0.048 0.000 2.238 71 M HA 0.198 4.678 4.480 -0.000 0.000 0.350 71 M C -2.068 174.282 176.300 0.085 0.000 1.321 71 M CA -1.688 53.645 55.300 0.056 0.000 1.097 71 M CB -0.359 32.275 32.600 0.056 0.000 1.713 71 M HN 0.207 nan 8.290 nan 0.000 0.455 72 P HA 0.056 nan 4.420 nan 0.000 0.272 72 P C -1.195 176.236 177.300 0.218 0.000 1.240 72 P CA -0.182 62.977 63.100 0.099 0.000 0.791 72 P CB 0.235 31.966 31.700 0.051 0.000 0.978 73 Y N -0.226 120.079 120.300 0.009 0.000 2.497 73 Y HA 0.273 4.823 4.550 -0.000 0.000 0.334 73 Y C 1.110 177.019 175.900 0.015 0.000 1.199 73 Y CA -0.937 57.170 58.100 0.011 0.000 1.425 73 Y CB -0.218 38.247 38.460 0.009 0.000 1.291 73 Y HN 0.380 nan 8.280 nan 0.000 0.562 74 A N 4.850 127.750 122.820 0.133 0.000 2.274 74 A HA 0.552 4.872 4.320 -0.000 0.000 0.309 74 A C 0.542 178.172 177.584 0.077 0.000 1.226 74 A CA -0.591 51.496 52.037 0.085 0.000 0.853 74 A CB -0.329 18.698 19.000 0.047 0.000 1.146 74 A HN 0.838 nan 8.150 nan 0.000 0.518 75 I N -0.325 120.295 120.570 0.084 0.000 4.081 75 I HA 0.445 4.615 4.170 -0.000 0.000 0.333 75 I C 0.241 176.401 176.117 0.072 0.000 1.413 75 I CA -0.553 60.796 61.300 0.082 0.000 1.110 75 I CB -0.143 37.916 38.000 0.098 0.000 1.082 75 I HN 0.587 nan 8.210 nan 0.000 0.402 76 R N -0.473 120.064 120.500 0.062 0.000 2.716 76 R HA 0.672 5.012 4.340 -0.000 0.000 0.271 76 R C -3.332 172.995 176.300 0.045 0.000 1.028 76 R CA -1.768 54.366 56.100 0.056 0.000 0.883 76 R CB -0.862 29.476 30.300 0.062 0.000 1.250 76 R HN -0.273 nan 8.270 nan 0.000 0.465 77 P HA 0.091 nan 4.420 nan 0.000 0.262 77 P C -0.642 176.671 177.300 0.022 0.000 1.199 77 P CA 0.229 63.346 63.100 0.028 0.000 0.763 77 P CB 0.391 32.107 31.700 0.027 0.000 0.790 78 M N 5.946 125.554 119.600 0.014 0.000 2.274 78 M HA 0.313 4.793 4.480 -0.000 0.000 0.344 78 M C -2.066 174.228 176.300 -0.010 0.000 1.161 78 M CA -2.698 52.609 55.300 0.012 0.000 1.126 78 M CB 0.572 33.183 32.600 0.019 0.000 1.522 78 M HN 0.144 nan 8.290 nan 0.000 0.461 79 P HA 0.149 nan 4.420 nan 0.000 0.271 79 P C -0.573 176.709 177.300 -0.030 0.000 1.218 79 P CA 0.232 63.322 63.100 -0.017 0.000 0.780 79 P CB 1.356 33.063 31.700 0.013 0.000 0.901 80 E N 1.042 121.198 120.200 -0.072 0.000 2.870 80 E HA 0.067 4.417 4.350 -0.000 0.000 0.185 80 E C -0.267 176.338 176.600 0.008 0.000 1.084 80 E CA 0.215 56.588 56.400 -0.045 0.000 1.246 80 E CB 0.301 29.940 29.700 -0.101 0.000 1.382 80 E HN 0.661 nan 8.360 nan 0.000 0.492 81 D N -1.609 118.797 120.400 0.010 0.000 2.664 81 D HA 0.343 4.983 4.640 -0.000 0.000 0.292 81 D C -0.413 175.959 176.300 0.120 0.000 1.214 81 D CA -0.802 53.255 54.000 0.095 0.000 0.932 81 D CB 1.094 41.992 40.800 0.164 0.000 1.420 81 D HN -0.214 nan 8.370 nan 0.000 0.471 82 R N -0.004 120.581 120.500 0.142 0.000 2.734 82 R HA 0.217 4.557 4.340 -0.000 0.000 0.395 82 R C 0.863 177.268 176.300 0.175 0.000 1.096 82 R CA -0.189 56.013 56.100 0.169 0.000 1.071 82 R CB 0.234 30.614 30.300 0.133 0.000 1.348 82 R HN 0.714 nan 8.270 nan 0.000 0.600 83 R N -1.085 119.534 120.500 0.199 0.000 2.148 83 R HA 0.067 4.407 4.340 -0.000 0.000 0.223 83 R C 0.212 176.625 176.300 0.188 0.000 1.088 83 R CA 0.825 57.025 56.100 0.167 0.000 0.985 83 R CB -0.008 30.385 30.300 0.155 0.000 0.880 83 R HN -0.061 nan 8.270 nan 0.000 0.451 84 F N 2.085 122.090 119.950 0.092 0.000 2.390 84 F HA 0.474 5.001 4.527 -0.000 0.000 0.361 84 F C 0.166 176.013 175.800 0.079 0.000 1.124 84 F CA -0.727 57.297 58.000 0.041 0.000 1.149 84 F CB 1.173 40.188 39.000 0.025 0.000 1.160 84 F HN 0.119 nan 8.300 nan 0.000 0.501 85 G N 5.430 114.032 108.800 -0.330 0.000 2.332 85 G HA2 0.369 4.329 3.960 -0.000 0.000 0.310 85 G HA3 0.369 4.329 3.960 -0.000 0.000 0.310 85 G C -1.808 172.932 174.900 -0.266 0.000 1.123 85 G CA -0.270 44.734 45.100 -0.160 0.000 0.873 85 G HN 0.569 nan 8.290 nan 0.000 0.460 86 Y N 0.488 120.779 120.300 -0.016 0.000 2.457 86 Y HA 0.574 5.124 4.550 -0.000 0.000 0.333 86 Y C 0.521 176.412 175.900 -0.014 0.000 1.119 86 Y CA -0.516 57.616 58.100 0.053 0.000 1.143 86 Y CB 2.537 41.183 38.460 0.310 0.000 1.230 86 Y HN 0.685 nan 8.280 nan 0.000 0.469 87 A N 4.120 127.064 122.820 0.207 0.000 2.285 87 A HA 0.599 4.919 4.320 -0.000 0.000 0.310 87 A C -1.167 176.519 177.584 0.171 0.000 1.266 87 A CA -0.598 51.503 52.037 0.107 0.000 0.832 87 A CB -0.071 18.947 19.000 0.031 0.000 1.163 87 A HN 0.533 nan 8.150 nan 0.000 0.499 88 I N 3.483 124.104 120.570 0.085 0.000 2.352 88 I HA 0.216 4.386 4.170 -0.000 0.000 0.290 88 I C -0.148 175.964 176.117 -0.008 0.000 1.036 88 I CA -0.339 60.985 61.300 0.040 0.000 1.336 88 I CB 1.019 38.974 38.000 -0.075 0.000 1.407 88 I HN 0.274 nan 8.210 nan 0.000 0.497 89 V N 5.056 124.955 119.914 -0.026 0.000 2.328 89 V HA 0.739 4.859 4.120 -0.000 0.000 0.278 89 V C 0.519 176.535 176.094 -0.131 0.000 1.021 89 V CA -0.503 61.739 62.300 -0.097 0.000 0.838 89 V CB 0.792 32.501 31.823 -0.190 0.000 0.999 89 V HN 1.072 nan 8.190 nan 0.000 0.447 90 G N 4.973 113.723 108.800 -0.084 0.000 3.035 90 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.674 90 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.674 90 G C -0.662 174.199 174.900 -0.065 0.000 1.159 90 G CA -0.930 44.135 45.100 -0.059 0.000 1.098 90 G HN 0.687 nan 8.290 nan 0.000 0.473 91 L N 2.590 123.787 121.223 -0.044 0.000 2.480 91 L HA 0.467 4.807 4.340 -0.000 0.000 0.243 91 L C 1.457 178.321 176.870 -0.010 0.000 1.315 91 L CA 0.273 55.085 54.840 -0.046 0.000 1.231 91 L CB -0.338 41.695 42.059 -0.042 0.000 1.444 91 L HN 0.617 nan 8.230 nan 0.000 0.409 92 G N -0.088 108.714 108.800 0.003 0.000 2.702 92 G HA2 0.194 4.154 3.960 -0.000 0.000 0.254 92 G HA3 0.194 4.154 3.960 -0.000 0.000 0.254 92 G C 0.633 175.571 174.900 0.064 0.000 1.380 92 G CA -0.443 44.690 45.100 0.055 0.000 1.042 92 G HN 0.300 nan 8.290 nan 0.000 0.557 93 K N -1.607 118.863 120.400 0.117 0.000 2.020 93 K HA -0.207 4.113 4.320 -0.000 0.000 0.212 93 K C 2.097 178.781 176.600 0.140 0.000 1.050 93 K CA 1.762 58.124 56.287 0.125 0.000 0.929 93 K CB -0.411 32.182 32.500 0.155 0.000 0.714 93 K HN 0.422 nan 8.250 nan 0.000 0.443 94 Y N 0.634 120.949 120.300 0.026 0.000 2.242 94 Y HA -0.078 4.472 4.550 -0.000 0.000 0.291 94 Y C 1.934 177.753 175.900 -0.135 0.000 1.137 94 Y CA 1.012 59.090 58.100 -0.036 0.000 1.181 94 Y CB -0.515 37.955 38.460 0.017 0.000 0.989 94 Y HN 0.191 nan 8.280 nan 0.000 0.527 95 A N 0.071 122.808 122.820 -0.138 0.000 1.877 95 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 95 A C 2.238 179.669 177.584 -0.255 0.000 1.186 95 A CA 1.955 53.827 52.037 -0.275 0.000 0.620 95 A CB -1.027 17.861 19.000 -0.187 0.000 0.822 95 A HN 0.486 nan 8.150 nan 0.000 0.443 96 L N -1.307 119.833 121.223 -0.139 0.000 2.270 96 L HA -0.032 4.308 4.340 -0.000 0.000 0.210 96 L C 2.055 178.878 176.870 -0.078 0.000 1.104 96 L CA 1.079 55.869 54.840 -0.082 0.000 0.804 96 L CB -0.481 41.572 42.059 -0.010 0.000 0.937 96 L HN 0.394 nan 8.230 nan 0.000 0.450 97 N N -1.136 117.498 118.700 -0.109 0.000 2.305 97 N HA -0.099 4.641 4.740 -0.000 0.000 0.179 97 N C 1.794 177.137 175.510 -0.279 0.000 1.019 97 N CA 0.759 53.747 53.050 -0.104 0.000 0.869 97 N CB 0.268 38.749 38.487 -0.010 0.000 1.000 97 N HN 0.221 nan 8.380 nan 0.000 0.431 98 Q N -0.404 119.070 119.800 -0.543 0.000 2.548 98 Q HA 0.214 4.554 4.340 -0.000 0.000 0.230 98 Q C 1.804 177.268 176.000 -0.893 0.000 0.899 98 Q CA 0.241 55.462 55.803 -0.970 0.000 0.936 98 Q CB 0.156 27.991 28.738 -1.503 0.000 1.114 98 Q HN 0.226 nan 8.270 nan 0.000 0.606 99 I N 1.240 121.318 120.570 -0.819 0.000 2.110 99 I HA -0.187 3.983 4.170 -0.000 0.000 0.236 99 I C 2.344 178.334 176.117 -0.211 0.000 1.068 99 I CA 0.950 61.938 61.300 -0.520 0.000 1.333 99 I CB -1.156 36.506 38.000 -0.563 0.000 1.054 99 I HN 0.121 nan 8.210 nan 0.000 0.402 100 L N 0.920 122.014 121.223 -0.215 0.000 2.013 100 L HA -0.156 4.184 4.340 -0.000 0.000 0.212 100 L C -0.280 176.585 176.870 -0.009 0.000 1.073 100 L CA 2.484 57.182 54.840 -0.237 0.000 0.753 100 L CB -2.329 39.301 42.059 -0.715 0.000 0.890 100 L HN 0.153 nan 8.230 nan 0.000 0.432 101 P HA -0.081 nan 4.420 nan 0.000 0.220 101 P C 1.519 178.859 177.300 0.066 0.000 1.148 101 P CA 1.477 64.649 63.100 0.121 0.000 0.803 101 P CB -0.172 31.541 31.700 0.020 0.000 0.782 102 G N -1.757 107.014 108.800 -0.049 0.000 2.471 102 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.219 102 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.219 102 G C 1.124 175.999 174.900 -0.041 0.000 1.125 102 G CA 0.080 45.146 45.100 -0.057 0.000 0.775 102 G HN 0.175 nan 8.290 nan 0.000 0.548 103 F N 1.697 121.637 119.950 -0.017 0.000 2.186 103 F HA 0.038 4.565 4.527 -0.000 0.000 0.299 103 F C 2.960 178.793 175.800 0.054 0.000 1.090 103 F CA 0.849 58.858 58.000 0.015 0.000 1.307 103 F CB -0.110 38.889 39.000 -0.003 0.000 1.019 103 F HN 0.227 nan 8.300 nan 0.000 0.489 104 A N 0.124 123.088 122.820 0.240 0.000 1.917 104 A HA -0.191 4.129 4.320 -0.000 0.000 0.219 104 A C 2.445 180.095 177.584 0.111 0.000 1.182 104 A CA 1.941 54.077 52.037 0.165 0.000 0.633 104 A CB -1.578 17.503 19.000 0.135 0.000 0.819 104 A HN 0.400 nan 8.150 nan 0.000 0.448 105 G N -1.849 107.003 108.800 0.088 0.000 2.920 105 G HA2 0.188 4.148 3.960 -0.000 0.000 0.208 105 G HA3 0.188 4.148 3.960 -0.000 0.000 0.208 105 G C 0.515 175.435 174.900 0.034 0.000 1.159 105 G CA 0.434 45.571 45.100 0.061 0.000 0.784 105 G HN 0.486 nan 8.290 nan 0.000 0.535 106 C N 0.092 119.413 119.300 0.035 0.000 2.700 106 C HA 0.232 4.692 4.460 -0.000 0.000 0.397 106 C C 1.571 176.550 174.990 -0.019 0.000 1.301 106 C CA 0.007 59.030 59.018 0.009 0.000 2.219 106 C CB 0.978 28.742 27.740 0.040 0.000 2.699 106 C HN 0.558 nan 8.230 nan 0.000 0.669 107 Q N -0.408 119.323 119.800 -0.115 0.000 2.246 107 Q HA 0.136 4.476 4.340 -0.000 0.000 0.222 107 Q C 0.326 175.957 176.000 -0.615 0.000 0.851 107 Q CA 0.575 56.172 55.803 -0.343 0.000 0.945 107 Q CB 0.409 28.879 28.738 -0.448 0.000 1.122 107 Q HN 0.784 nan 8.270 nan 0.000 0.508 108 H N -1.742 117.386 119.070 0.098 0.000 3.726 108 H HA 0.309 4.864 4.556 -0.000 0.000 0.262 108 H C -0.353 175.108 175.328 0.223 0.000 1.181 108 H CA -0.042 56.079 56.048 0.121 0.000 1.143 108 H CB 1.140 30.937 29.762 0.059 0.000 1.627 108 H HN -0.080 nan 8.280 nan 0.000 0.750 109 S N 1.506 117.413 115.700 0.346 0.000 2.566 109 S HA 0.748 5.218 4.470 -0.000 0.000 0.298 109 S C 0.164 175.101 174.600 0.560 0.000 1.083 109 S CA -0.938 57.580 58.200 0.529 0.000 0.978 109 S CB 2.821 66.366 63.200 0.574 0.000 1.073 109 S HN 0.471 nan 8.310 nan 0.000 0.491 110 R N 0.180 121.030 120.500 0.584 0.000 2.764 110 R HA 0.646 4.986 4.340 -0.000 0.000 0.270 110 R C -1.758 174.523 176.300 -0.031 0.000 1.014 110 R CA -0.944 55.328 56.100 0.287 0.000 0.904 110 R CB 0.681 31.074 30.300 0.157 0.000 1.236 110 R HN 0.534 nan 8.270 nan 0.000 0.466 111 I N 1.917 122.227 120.570 -0.433 0.000 2.312 111 I HA 0.144 4.314 4.170 -0.000 0.000 0.291 111 I C 0.592 176.601 176.117 -0.180 0.000 1.031 111 I CA -0.130 60.850 61.300 -0.533 0.000 1.293 111 I CB 1.633 39.227 38.000 -0.678 0.000 1.403 111 I HN 0.853 nan 8.210 nan 0.000 0.484 112 E N 5.150 125.299 120.200 -0.086 0.000 2.290 112 E HA 0.336 4.686 4.350 -0.000 0.000 0.197 112 E C 0.059 176.657 176.600 -0.003 0.000 0.948 112 E CA 0.329 56.710 56.400 -0.032 0.000 0.895 112 E CB 0.656 30.341 29.700 -0.024 0.000 0.865 112 E HN 0.721 nan 8.360 nan 0.000 0.486 113 A N -0.358 122.463 122.820 0.001 0.000 2.593 113 A HA 0.710 5.030 4.320 -0.000 0.000 0.290 113 A C -1.681 175.924 177.584 0.034 0.000 1.126 113 A CA -0.758 51.316 52.037 0.062 0.000 0.695 113 A CB 0.992 20.076 19.000 0.139 0.000 1.290 113 A HN 0.090 nan 8.150 nan 0.000 0.414 114 L N 0.112 121.386 121.223 0.086 0.000 2.388 114 L HA 0.719 5.059 4.340 -0.000 0.000 0.264 114 L C -1.262 175.665 176.870 0.095 0.000 0.998 114 L CA -1.069 53.794 54.840 0.039 0.000 0.817 114 L CB 2.262 44.318 42.059 -0.005 0.000 1.338 114 L HN 0.450 nan 8.230 nan 0.000 0.414 115 V N 1.083 121.010 119.914 0.022 0.000 2.483 115 V HA 0.689 4.809 4.120 -0.000 0.000 0.297 115 V C -0.408 175.569 176.094 -0.194 0.000 1.027 115 V CA -0.343 61.947 62.300 -0.017 0.000 0.855 115 V CB 1.708 33.546 31.823 0.026 0.000 0.995 115 V HN 0.813 nan 8.190 nan 0.000 0.424 116 S N 2.718 118.211 115.700 -0.344 0.000 2.570 116 S HA 0.681 5.151 4.470 -0.000 0.000 0.270 116 S C 0.647 174.880 174.600 -0.611 0.000 1.149 116 S CA 0.255 58.200 58.200 -0.425 0.000 0.837 116 S CB 2.017 65.115 63.200 -0.170 0.000 1.124 116 S HN 0.991 nan 8.310 nan 0.000 0.465 117 G N 1.610 110.136 108.800 -0.457 0.000 3.088 117 G HA2 0.148 4.108 3.960 -0.000 0.000 0.217 117 G HA3 0.148 4.108 3.960 -0.000 0.000 0.217 117 G C 0.148 175.013 174.900 -0.059 0.000 1.159 117 G CA -0.167 44.807 45.100 -0.211 0.000 0.760 117 G HN 0.567 nan 8.290 nan 0.000 0.550 118 N N 0.874 119.534 118.700 -0.065 0.000 2.706 118 N HA 0.417 5.157 4.740 -0.000 0.000 0.240 118 N C 1.282 176.768 175.510 -0.040 0.000 1.039 118 N CA 0.103 53.137 53.050 -0.028 0.000 0.888 118 N CB 1.342 39.826 38.487 -0.006 0.000 1.128 118 N HN -0.038 nan 8.380 nan 0.000 0.512 119 A N 3.382 126.179 122.820 -0.038 0.000 1.892 119 A HA -0.213 4.107 4.320 -0.000 0.000 0.218 119 A C 1.686 179.255 177.584 -0.024 0.000 1.188 119 A CA 1.750 53.766 52.037 -0.036 0.000 0.631 119 A CB -0.290 18.692 19.000 -0.030 0.000 0.822 119 A HN 0.691 nan 8.150 nan 0.000 0.447 120 E N 0.018 120.208 120.200 -0.016 0.000 2.077 120 E HA -0.180 4.170 4.350 -0.000 0.000 0.193 120 E C 1.988 178.583 176.600 -0.007 0.000 0.989 120 E CA 1.507 57.901 56.400 -0.010 0.000 0.800 120 E CB -0.250 29.447 29.700 -0.005 0.000 0.746 120 E HN 0.709 nan 8.360 nan 0.000 0.452 121 K N 0.676 121.072 120.400 -0.007 0.000 2.026 121 K HA -0.079 4.241 4.320 -0.000 0.000 0.208 121 K C 2.168 178.766 176.600 -0.003 0.000 1.048 121 K CA 1.292 57.578 56.287 -0.002 0.000 0.929 121 K CB -0.219 32.280 32.500 -0.001 0.000 0.713 121 K HN 0.164 nan 8.250 nan 0.000 0.439 122 A N 1.823 124.633 122.820 -0.016 0.000 1.978 122 A HA -0.221 4.099 4.320 -0.000 0.000 0.220 122 A C 2.061 179.642 177.584 -0.005 0.000 1.170 122 A CA 1.917 53.943 52.037 -0.017 0.000 0.636 122 A CB -0.489 18.489 19.000 -0.036 0.000 0.810 122 A HN 0.454 nan 8.150 nan 0.000 0.448 123 K N -0.214 120.181 120.400 -0.008 0.000 2.026 123 K HA -0.090 4.230 4.320 -0.000 0.000 0.208 123 K C 1.831 178.434 176.600 0.004 0.000 1.048 123 K CA 1.600 57.883 56.287 -0.005 0.000 0.929 123 K CB -0.319 32.175 32.500 -0.011 0.000 0.713 123 K HN 0.494 nan 8.250 nan 0.000 0.439 124 I N 0.821 121.395 120.570 0.006 0.000 2.179 124 I HA -0.274 3.896 4.170 -0.000 0.000 0.242 124 I C 2.259 178.395 176.117 0.031 0.000 1.088 124 I CA 1.012 62.319 61.300 0.011 0.000 1.357 124 I CB -0.215 37.790 38.000 0.009 0.000 1.051 124 I HN 0.008 nan 8.210 nan 0.000 0.409 125 V N 1.098 121.044 119.914 0.052 0.000 2.343 125 V HA -0.295 3.825 4.120 -0.000 0.000 0.247 125 V C 2.739 178.928 176.094 0.159 0.000 1.051 125 V CA 1.958 64.331 62.300 0.121 0.000 1.036 125 V CB -1.079 30.793 31.823 0.081 0.000 0.654 125 V HN 0.501 nan 8.190 nan 0.000 0.451 126 A N 0.096 122.963 122.820 0.078 0.000 1.908 126 A HA -0.163 4.157 4.320 -0.000 0.000 0.218 126 A C 2.427 180.048 177.584 0.062 0.000 1.181 126 A CA 2.256 54.333 52.037 0.067 0.000 0.627 126 A CB -0.791 18.224 19.000 0.025 0.000 0.818 126 A HN 0.584 nan 8.150 nan 0.000 0.445 127 A N -0.135 122.703 122.820 0.031 0.000 1.898 127 A HA -0.153 4.167 4.320 -0.000 0.000 0.216 127 A C 1.849 179.416 177.584 -0.029 0.000 1.181 127 A CA 1.559 53.596 52.037 0.001 0.000 0.620 127 A CB -0.537 18.456 19.000 -0.011 0.000 0.819 127 A HN 0.644 nan 8.150 nan 0.000 0.442 128 E N -1.995 118.177 120.200 -0.046 0.000 2.268 128 E HA -0.150 4.200 4.350 -0.000 0.000 0.195 128 E C 0.169 176.526 176.600 -0.405 0.000 0.995 128 E CA 1.002 57.273 56.400 -0.215 0.000 0.836 128 E CB -0.140 29.411 29.700 -0.248 0.000 0.763 128 E HN 0.833 nan 8.360 nan 0.000 0.491 129 Y N -0.625 119.653 120.300 -0.037 0.000 2.706 129 Y HA 0.292 4.842 4.550 -0.000 0.000 0.255 129 Y C 1.059 176.932 175.900 -0.045 0.000 1.163 129 Y CA -0.123 57.949 58.100 -0.046 0.000 1.174 129 Y CB 1.261 39.677 38.460 -0.073 0.000 1.200 129 Y HN 0.006 nan 8.280 nan 0.000 0.544 130 G N 1.073 109.904 108.800 0.051 0.000 2.341 130 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.292 130 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.292 130 G C -0.125 174.796 174.900 0.035 0.000 1.021 130 G CA 0.434 45.552 45.100 0.029 0.000 0.905 130 G HN 0.174 nan 8.290 nan 0.000 0.508 131 V N 0.335 120.276 119.914 0.044 0.000 2.546 131 V HA 0.298 4.418 4.120 -0.000 0.000 0.284 131 V C 0.757 176.860 176.094 0.014 0.000 1.050 131 V CA -0.729 61.586 62.300 0.024 0.000 0.981 131 V CB 1.720 33.555 31.823 0.021 0.000 0.990 131 V HN 0.422 nan 8.190 nan 0.000 0.474 132 D N 6.209 126.614 120.400 0.008 0.000 2.412 132 D HA 0.082 4.722 4.640 -0.000 0.000 0.257 132 D C -1.502 174.793 176.300 -0.009 0.000 1.217 132 D CA -1.579 52.421 54.000 -0.000 0.000 0.897 132 D CB 1.640 42.440 40.800 -0.000 0.000 1.132 132 D HN 0.231 nan 8.370 nan 0.000 0.493 133 P HA -0.144 nan 4.420 nan 0.000 0.217 133 P C 0.966 178.235 177.300 -0.051 0.000 1.148 133 P CA 1.240 64.323 63.100 -0.027 0.000 0.834 133 P CB 0.194 31.879 31.700 -0.026 0.000 0.783 134 R N -0.458 120.009 120.500 -0.055 0.000 2.235 134 R HA 0.001 4.341 4.340 -0.000 0.000 0.213 134 R C 1.111 177.331 176.300 -0.133 0.000 1.059 134 R CA 0.802 56.849 56.100 -0.090 0.000 0.997 134 R CB -0.194 30.066 30.300 -0.066 0.000 0.884 134 R HN 0.242 nan 8.270 nan 0.000 0.462 135 K N 0.905 121.266 120.400 -0.065 0.000 2.811 135 K HA 0.244 4.564 4.320 -0.000 0.000 0.217 135 K C -0.454 176.185 176.600 0.066 0.000 1.115 135 K CA 0.059 56.346 56.287 -0.000 0.000 1.179 135 K CB 0.504 33.058 32.500 0.090 0.000 0.994 135 K HN 0.096 nan 8.250 nan 0.000 0.464 136 I N 1.542 122.072 120.570 -0.067 0.000 2.330 136 I HA 0.246 4.416 4.170 -0.000 0.000 0.289 136 I C -0.609 175.471 176.117 -0.062 0.000 1.001 136 I CA -0.902 60.404 61.300 0.010 0.000 1.193 136 I CB 0.548 38.530 38.000 -0.030 0.000 1.345 136 I HN 0.018 nan 8.210 nan 0.000 0.461 137 Y N 3.972 124.263 120.300 -0.015 0.000 2.568 137 Y HA 0.443 4.993 4.550 -0.000 0.000 0.327 137 Y C 0.175 176.034 175.900 -0.069 0.000 1.163 137 Y CA -0.933 57.169 58.100 0.005 0.000 1.219 137 Y CB 1.007 39.525 38.460 0.097 0.000 1.308 137 Y HN 0.561 nan 8.280 nan 0.000 0.503 138 D N -1.859 118.609 120.400 0.113 0.000 2.654 138 D HA 0.169 4.809 4.640 -0.000 0.000 0.255 138 D C -0.226 176.062 176.300 -0.020 0.000 1.101 138 D CA -0.691 53.238 54.000 -0.118 0.000 1.116 138 D CB 0.095 40.848 40.800 -0.077 0.000 1.348 138 D HN 0.386 nan 8.370 nan 0.000 0.609 139 Y N -0.506 119.891 120.300 0.161 0.000 2.571 139 Y HA -0.004 4.546 4.550 -0.000 0.000 0.294 139 Y C 2.458 178.510 175.900 0.254 0.000 1.141 139 Y CA 0.998 59.245 58.100 0.244 0.000 1.308 139 Y CB -0.578 38.012 38.460 0.216 0.000 1.002 139 Y HN 0.434 nan 8.280 nan 0.000 0.551 140 S N 0.227 116.101 115.700 0.289 0.000 2.387 140 S HA -0.093 4.377 4.470 -0.000 0.000 0.221 140 S C 1.426 176.153 174.600 0.211 0.000 1.041 140 S CA 0.705 59.032 58.200 0.212 0.000 0.959 140 S CB -0.720 62.563 63.200 0.139 0.000 0.843 140 S HN 0.528 nan 8.310 nan 0.000 0.488 141 N N 1.053 119.885 118.700 0.221 0.000 2.314 141 N HA 0.120 4.860 4.740 -0.000 0.000 0.200 141 N C 0.845 176.567 175.510 0.352 0.000 1.135 141 N CA -0.291 52.894 53.050 0.224 0.000 0.835 141 N CB -0.834 37.748 38.487 0.157 0.000 0.989 141 N HN 0.362 nan 8.380 nan 0.000 0.478 142 F N 1.981 122.058 119.950 0.212 0.000 2.115 142 F HA -0.216 4.311 4.527 -0.000 0.000 0.300 142 F C 0.778 176.605 175.800 0.045 0.000 1.092 142 F CA 1.709 59.803 58.000 0.156 0.000 1.245 142 F CB -0.535 38.614 39.000 0.249 0.000 0.995 142 F HN 0.047 nan 8.300 nan 0.000 0.481 143 D N -0.108 120.236 120.400 -0.093 0.000 2.311 143 D HA -0.179 4.461 4.640 -0.000 0.000 0.212 143 D C 1.733 177.920 176.300 -0.187 0.000 0.972 143 D CA 1.127 54.979 54.000 -0.247 0.000 0.887 143 D CB -0.282 40.476 40.800 -0.070 0.000 0.915 143 D HN 0.372 nan 8.370 nan 0.000 0.497 144 K N 0.649 121.030 120.400 -0.032 0.000 2.555 144 K HA 0.005 4.325 4.320 -0.000 0.000 0.193 144 K C 1.786 178.416 176.600 0.050 0.000 1.032 144 K CA 0.283 56.608 56.287 0.064 0.000 1.004 144 K CB -0.138 32.475 32.500 0.188 0.000 0.804 144 K HN 0.468 nan 8.250 nan 0.000 0.496 145 I N -2.886 117.549 120.570 -0.224 0.000 2.756 145 I HA -0.072 4.098 4.170 -0.000 0.000 0.262 145 I C 2.038 178.036 176.117 -0.197 0.000 1.225 145 I CA 0.740 61.839 61.300 -0.334 0.000 1.472 145 I CB -0.411 37.198 38.000 -0.650 0.000 1.094 145 I HN -0.104 nan 8.210 nan 0.000 0.454 146 A N 2.097 124.810 122.820 -0.178 0.000 2.070 146 A HA -0.131 4.189 4.320 -0.000 0.000 0.220 146 A C 2.252 179.793 177.584 -0.072 0.000 1.159 146 A CA 1.393 53.354 52.037 -0.127 0.000 0.656 146 A CB -0.461 18.473 19.000 -0.110 0.000 0.800 146 A HN 0.559 nan 8.150 nan 0.000 0.453 147 K N -0.468 119.908 120.400 -0.039 0.000 2.400 147 K HA 0.017 4.337 4.320 -0.000 0.000 0.194 147 K C -0.152 176.443 176.600 -0.008 0.000 1.033 147 K CA 0.316 56.594 56.287 -0.015 0.000 1.021 147 K CB 0.241 32.745 32.500 0.007 0.000 0.808 147 K HN 0.278 nan 8.250 nan 0.000 0.505 148 D N 1.742 122.137 120.400 -0.009 0.000 2.428 148 D HA 0.070 4.710 4.640 -0.000 0.000 0.221 148 D C -1.704 174.571 176.300 -0.041 0.000 1.123 148 D CA -2.446 51.551 54.000 -0.004 0.000 0.869 148 D CB 1.447 42.268 40.800 0.035 0.000 1.032 148 D HN -0.073 nan 8.370 nan 0.000 0.506 149 P HA -0.079 nan 4.420 nan 0.000 0.230 149 P C 0.572 177.834 177.300 -0.064 0.000 1.158 149 P CA 0.541 63.611 63.100 -0.050 0.000 0.769 149 P CB 0.422 32.102 31.700 -0.033 0.000 0.807 150 K N -0.354 120.014 120.400 -0.054 0.000 2.459 150 K HA 0.144 4.464 4.320 -0.000 0.000 0.193 150 K C 0.894 177.431 176.600 -0.106 0.000 1.030 150 K CA 0.271 56.520 56.287 -0.063 0.000 1.026 150 K CB 0.015 32.496 32.500 -0.031 0.000 0.809 150 K HN 0.266 nan 8.250 nan 0.000 0.504 151 I N 2.197 122.695 120.570 -0.120 0.000 2.310 151 I HA 0.012 4.182 4.170 -0.000 0.000 0.287 151 I C 0.485 176.460 176.117 -0.237 0.000 1.073 151 I CA -0.211 60.989 61.300 -0.166 0.000 1.216 151 I CB 0.972 38.886 38.000 -0.144 0.000 1.415 151 I HN 0.060 nan 8.210 nan 0.000 0.480 152 D N 5.050 125.211 120.400 -0.398 0.000 2.162 152 D HA 0.090 4.730 4.640 -0.000 0.000 0.203 152 D C 0.734 176.807 176.300 -0.377 0.000 0.967 152 D CA 0.777 54.480 54.000 -0.494 0.000 0.840 152 D CB 0.710 40.859 40.800 -1.086 0.000 0.972 152 D HN 0.572 nan 8.370 nan 0.000 0.482 153 A N 0.229 122.778 122.820 -0.451 0.000 2.593 153 A HA 0.553 4.873 4.320 -0.000 0.000 0.290 153 A C -0.952 176.610 177.584 -0.036 0.000 1.126 153 A CA -0.667 51.258 52.037 -0.186 0.000 0.695 153 A CB 1.650 20.574 19.000 -0.125 0.000 1.290 153 A HN -0.034 nan 8.150 nan 0.000 0.414 154 V N -2.071 117.905 119.914 0.103 0.000 2.815 154 V HA 0.846 4.966 4.120 -0.000 0.000 0.314 154 V C -1.193 175.121 176.094 0.367 0.000 1.064 154 V CA -0.773 61.665 62.300 0.230 0.000 0.952 154 V CB 1.777 33.726 31.823 0.210 0.000 1.020 154 V HN 1.179 nan 8.190 nan 0.000 0.439 155 Y N 3.888 124.325 120.300 0.228 0.000 2.363 155 Y HA 0.628 5.178 4.550 -0.000 0.000 0.325 155 Y C -0.362 175.559 175.900 0.035 0.000 0.984 155 Y CA -2.216 55.977 58.100 0.156 0.000 1.248 155 Y CB 1.195 39.732 38.460 0.129 0.000 1.116 155 Y HN 0.731 nan 8.280 nan 0.000 0.470 156 I N 7.768 128.537 120.570 0.331 0.000 2.363 156 I HA 0.192 4.362 4.170 -0.000 0.000 0.292 156 I C 0.145 176.239 176.117 -0.038 0.000 1.075 156 I CA 0.354 61.677 61.300 0.039 0.000 1.333 156 I CB 0.475 38.439 38.000 -0.060 0.000 1.415 156 I HN 0.519 nan 8.210 nan 0.000 0.502 157 I N 7.676 128.171 120.570 -0.125 0.000 3.158 157 I HA 0.277 4.447 4.170 -0.000 0.000 0.344 157 I C -0.141 175.921 176.117 -0.092 0.000 1.459 157 I CA -0.026 61.211 61.300 -0.106 0.000 0.956 157 I CB -0.120 37.770 38.000 -0.183 0.000 1.793 157 I HN 0.418 nan 8.210 nan 0.000 0.522 158 L N 1.208 122.357 121.223 -0.123 0.000 2.376 158 L HA 0.615 4.955 4.340 -0.000 0.000 0.267 158 L C -2.251 174.439 176.870 -0.299 0.000 1.035 158 L CA -2.047 52.650 54.840 -0.238 0.000 0.800 158 L CB 0.664 42.507 42.059 -0.360 0.000 1.290 158 L HN -0.076 nan 8.230 nan 0.000 0.462 159 P HA 0.038 nan 4.420 nan 0.000 0.266 159 P C -0.149 176.642 177.300 -0.849 0.000 1.193 159 P CA 0.274 62.519 63.100 -1.425 0.000 0.770 159 P CB 0.350 31.191 31.700 -1.430 0.000 0.836 160 N N 0.629 118.823 118.700 -0.844 0.000 2.091 160 N HA -0.231 4.509 4.740 -0.000 0.000 0.193 160 N C 1.560 176.703 175.510 -0.611 0.000 1.021 160 N CA 1.683 54.218 53.050 -0.858 0.000 0.862 160 N CB -0.397 37.934 38.487 -0.261 0.000 1.018 160 N HN 0.487 nan 8.380 nan 0.000 0.429 161 S N 0.579 116.083 115.700 -0.328 0.000 2.474 161 S HA -0.003 4.467 4.470 -0.000 0.000 0.235 161 S C 1.530 176.056 174.600 -0.123 0.000 0.997 161 S CA 0.630 58.728 58.200 -0.170 0.000 0.949 161 S CB -0.236 62.903 63.200 -0.102 0.000 0.766 161 S HN 0.283 nan 8.310 nan 0.000 0.517 162 L N 0.004 121.134 121.223 -0.155 0.000 2.640 162 L HA 0.309 4.649 4.340 -0.000 0.000 0.230 162 L C 2.126 179.095 176.870 0.165 0.000 1.123 162 L CA -0.003 54.834 54.840 -0.005 0.000 0.900 162 L CB -0.465 41.523 42.059 -0.118 0.000 1.146 162 L HN 0.384 nan 8.230 nan 0.000 0.484 163 H N 0.510 119.569 119.070 -0.018 0.000 2.270 163 H HA -0.164 4.392 4.556 -0.000 0.000 0.299 163 H C 2.376 177.755 175.328 0.085 0.000 1.077 163 H CA 1.056 57.119 56.048 0.025 0.000 1.294 163 H CB 0.272 30.042 29.762 0.013 0.000 1.371 163 H HN 0.422 nan 8.280 nan 0.000 0.491 164 A N 1.715 124.663 122.820 0.213 0.000 1.859 164 A HA -0.302 4.018 4.320 -0.000 0.000 0.217 164 A C 2.288 179.945 177.584 0.122 0.000 1.198 164 A CA 2.269 54.396 52.037 0.149 0.000 0.629 164 A CB -0.803 18.256 19.000 0.098 0.000 0.830 164 A HN 0.745 nan 8.150 nan 0.000 0.446 165 E N -1.524 118.725 120.200 0.081 0.000 2.085 165 E HA -0.230 4.120 4.350 -0.000 0.000 0.194 165 E C 1.758 178.299 176.600 -0.098 0.000 0.994 165 E CA 1.620 58.005 56.400 -0.026 0.000 0.801 165 E CB -0.547 29.092 29.700 -0.102 0.000 0.743 165 E HN 0.581 nan 8.360 nan 0.000 0.453 166 F N 1.333 121.280 119.950 -0.005 0.000 2.367 166 F HA 0.158 4.685 4.527 -0.000 0.000 0.298 166 F C 2.620 178.461 175.800 0.069 0.000 1.094 166 F CA 0.829 58.819 58.000 -0.016 0.000 1.409 166 F CB -0.205 38.660 39.000 -0.226 0.000 1.064 166 F HN 0.141 nan 8.300 nan 0.000 0.528 167 A N 0.391 123.317 122.820 0.176 0.000 1.898 167 A HA -0.125 4.195 4.320 -0.000 0.000 0.216 167 A C 2.223 179.845 177.584 0.064 0.000 1.181 167 A CA 1.479 53.544 52.037 0.047 0.000 0.620 167 A CB -0.970 18.097 19.000 0.111 0.000 0.819 167 A HN 0.355 nan 8.150 nan 0.000 0.442 168 I N -1.001 119.681 120.570 0.186 0.000 2.252 168 I HA -0.251 3.919 4.170 -0.000 0.000 0.245 168 I C 2.792 179.011 176.117 0.169 0.000 1.102 168 I CA 1.292 62.737 61.300 0.242 0.000 1.385 168 I CB -0.322 37.766 38.000 0.146 0.000 1.064 168 I HN 0.285 nan 8.210 nan 0.000 0.414 169 R N 0.718 121.283 120.500 0.108 0.000 2.081 169 R HA -0.121 4.219 4.340 -0.000 0.000 0.235 169 R C 2.491 178.826 176.300 0.059 0.000 1.131 169 R CA 1.459 57.614 56.100 0.092 0.000 0.960 169 R CB -0.488 29.889 30.300 0.128 0.000 0.856 169 R HN 0.353 nan 8.270 nan 0.000 0.436 170 A N 0.750 123.638 122.820 0.113 0.000 1.908 170 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 170 A C 1.861 179.375 177.584 -0.118 0.000 1.181 170 A CA 1.352 53.346 52.037 -0.071 0.000 0.627 170 A CB -0.606 18.374 19.000 -0.033 0.000 0.818 170 A HN 0.192 nan 8.150 nan 0.000 0.445 171 F N 0.198 120.160 119.950 0.019 0.000 2.134 171 F HA -0.080 4.447 4.527 -0.000 0.000 0.299 171 F C 2.208 177.980 175.800 -0.048 0.000 1.097 171 F CA 1.635 59.624 58.000 -0.018 0.000 1.264 171 F CB -0.398 38.606 39.000 0.006 0.000 1.001 171 F HN 0.149 nan 8.300 nan 0.000 0.479 172 K N -0.277 120.212 120.400 0.149 0.000 2.360 172 K HA -0.012 4.308 4.320 -0.000 0.000 0.201 172 K C 1.749 178.343 176.600 -0.010 0.000 1.046 172 K CA 0.867 57.186 56.287 0.053 0.000 0.945 172 K CB -0.290 32.230 32.500 0.033 0.000 0.750 172 K HN 0.195 nan 8.250 nan 0.000 0.464 173 A N 0.490 123.279 122.820 -0.052 0.000 2.307 173 A HA 0.246 4.566 4.320 -0.000 0.000 0.218 173 A C 1.184 178.709 177.584 -0.099 0.000 1.228 173 A CA 0.490 52.455 52.037 -0.120 0.000 0.857 173 A CB -0.195 18.657 19.000 -0.247 0.000 0.897 173 A HN 0.337 nan 8.150 nan 0.000 0.495 174 G N -0.068 108.705 108.800 -0.045 0.000 2.176 174 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.252 174 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.252 174 G C -0.080 174.755 174.900 -0.108 0.000 1.024 174 G CA 0.512 45.579 45.100 -0.055 0.000 0.755 174 G HN 0.412 nan 8.290 nan 0.000 0.507 175 K N 0.176 120.516 120.400 -0.100 0.000 2.208 175 K HA 0.516 4.836 4.320 -0.000 0.000 0.247 175 K C 0.259 176.786 176.600 -0.122 0.000 0.953 175 K CA -0.933 55.260 56.287 -0.157 0.000 0.837 175 K CB 0.987 33.388 32.500 -0.165 0.000 1.131 175 K HN 0.339 nan 8.250 nan 0.000 0.431 176 H N 0.192 119.276 119.070 0.024 0.000 2.615 176 H HA 0.267 4.823 4.556 -0.000 0.000 0.363 176 H C -0.322 174.985 175.328 -0.036 0.000 1.148 176 H CA -0.203 55.916 56.048 0.119 0.000 1.401 176 H CB 1.139 31.006 29.762 0.175 0.000 1.461 176 H HN 0.049 nan 8.280 nan 0.000 0.588 177 V N 3.796 123.766 119.914 0.092 0.000 2.531 177 V HA 0.143 4.263 4.120 -0.000 0.000 0.301 177 V C -0.092 176.038 176.094 0.060 0.000 1.034 177 V CA -0.729 61.527 62.300 -0.073 0.000 0.865 177 V CB 1.881 33.397 31.823 -0.511 0.000 0.995 177 V HN 0.611 nan 8.190 nan 0.000 0.424 178 M N 5.980 125.608 119.600 0.047 0.000 2.101 178 M HA 0.638 5.118 4.480 -0.000 0.000 0.340 178 M C -0.975 175.284 176.300 -0.068 0.000 1.057 178 M CA 0.175 55.417 55.300 -0.096 0.000 0.984 178 M CB 0.960 33.361 32.600 -0.332 0.000 1.560 178 M HN 0.762 nan 8.290 nan 0.000 0.435 179 C N 5.109 124.378 119.300 -0.052 0.000 2.408 179 C HA 0.607 5.067 4.460 -0.000 0.000 0.321 179 C C -0.050 174.898 174.990 -0.071 0.000 1.245 179 C CA -0.582 58.404 59.018 -0.053 0.000 1.523 179 C CB 1.285 28.980 27.740 -0.074 0.000 2.178 179 C HN 0.896 nan 8.230 nan 0.000 0.488 180 E N 2.662 122.812 120.200 -0.084 0.000 2.409 180 E HA 0.245 4.595 4.350 -0.000 0.000 0.257 180 E C -0.252 176.304 176.600 -0.072 0.000 1.150 180 E CA 0.144 56.534 56.400 -0.018 0.000 0.942 180 E CB 0.857 30.596 29.700 0.064 0.000 0.979 180 E HN 0.726 nan 8.360 nan 0.000 0.447 181 K N 1.310 121.662 120.400 -0.080 0.000 2.098 181 K HA 0.452 4.772 4.320 -0.000 0.000 0.261 181 K C -2.444 174.220 176.600 0.107 0.000 0.987 181 K CA -1.963 54.264 56.287 -0.100 0.000 0.916 181 K CB -0.430 31.799 32.500 -0.452 0.000 1.039 181 K HN 0.103 nan 8.250 nan 0.000 0.455 182 P HA 0.003 nan 4.420 nan 0.000 0.274 182 P C 0.501 177.897 177.300 0.161 0.000 1.231 182 P CA -0.463 62.675 63.100 0.063 0.000 0.790 182 P CB 0.917 32.651 31.700 0.056 0.000 0.951 183 M N 1.753 121.426 119.600 0.122 0.000 2.151 183 M HA -0.201 4.279 4.480 -0.000 0.000 0.256 183 M C 0.588 177.053 176.300 0.275 0.000 1.072 183 M CA 2.574 57.984 55.300 0.184 0.000 1.090 183 M CB -0.301 32.376 32.600 0.128 0.000 1.294 183 M HN 0.595 nan 8.290 nan 0.000 0.415 184 A N -2.043 120.855 122.820 0.129 0.000 2.529 184 A HA 0.466 4.786 4.320 -0.000 0.000 0.296 184 A C 0.360 177.947 177.584 0.005 0.000 1.205 184 A CA -0.000 52.070 52.037 0.055 0.000 0.671 184 A CB 0.253 19.299 19.000 0.076 0.000 1.301 184 A HN 0.389 nan 8.150 nan 0.000 0.450 185 T N -1.588 112.959 114.554 -0.012 0.000 3.105 185 T HA 0.462 4.812 4.350 -0.000 0.000 0.253 185 T C 0.375 175.086 174.700 0.019 0.000 1.047 185 T CA 0.740 62.843 62.100 0.005 0.000 0.944 185 T CB -0.857 68.007 68.868 -0.007 0.000 1.016 185 T HN 1.906 nan 8.240 nan 0.000 0.544 186 S N -0.738 114.971 115.700 0.015 0.000 2.537 186 S HA 0.496 4.966 4.470 -0.000 0.000 0.270 186 S C 0.597 175.196 174.600 -0.001 0.000 1.142 186 S CA -0.627 57.579 58.200 0.009 0.000 0.870 186 S CB 1.577 64.781 63.200 0.005 0.000 1.112 186 S HN -0.113 nan 8.310 nan 0.000 0.466 187 V N 2.102 122.003 119.914 -0.021 0.000 2.407 187 V HA -0.106 4.014 4.120 -0.000 0.000 0.248 187 V C 2.997 179.069 176.094 -0.037 0.000 1.055 187 V CA 2.517 64.788 62.300 -0.049 0.000 1.049 187 V CB -1.545 30.219 31.823 -0.098 0.000 0.662 187 V HN 1.034 nan 8.190 nan 0.000 0.455 188 A N -0.071 122.733 122.820 -0.027 0.000 1.902 188 A HA -0.267 4.053 4.320 -0.000 0.000 0.217 188 A C 2.015 179.599 177.584 0.000 0.000 1.181 188 A CA 2.098 54.124 52.037 -0.018 0.000 0.623 188 A CB -0.652 18.340 19.000 -0.014 0.000 0.818 188 A HN 0.513 nan 8.150 nan 0.000 0.443 189 D N -0.561 119.846 120.400 0.011 0.000 2.144 189 D HA -0.116 4.524 4.640 -0.000 0.000 0.199 189 D C 1.997 178.325 176.300 0.047 0.000 0.984 189 D CA 1.223 55.241 54.000 0.031 0.000 0.834 189 D CB -0.569 40.252 40.800 0.035 0.000 0.955 189 D HN 0.459 nan 8.370 nan 0.000 0.465 190 C N 0.205 119.528 119.300 0.038 0.000 2.429 190 C HA -0.129 4.331 4.460 -0.000 0.000 0.277 190 C C 2.669 177.686 174.990 0.045 0.000 1.262 190 C CA 0.524 59.573 59.018 0.052 0.000 1.733 190 C CB -0.785 26.974 27.740 0.031 0.000 2.010 190 C HN 0.327 nan 8.230 nan 0.000 0.483 191 Q N 0.890 120.700 119.800 0.016 0.000 2.124 191 Q HA -0.093 4.247 4.340 -0.000 0.000 0.202 191 Q C 2.300 178.309 176.000 0.016 0.000 0.977 191 Q CA 1.612 57.420 55.803 0.007 0.000 0.850 191 Q CB -0.343 28.387 28.738 -0.014 0.000 0.901 191 Q HN 0.555 nan 8.270 nan 0.000 0.429 192 R N -0.864 119.651 120.500 0.025 0.000 2.120 192 R HA -0.057 4.283 4.340 -0.000 0.000 0.234 192 R C 2.326 178.660 176.300 0.056 0.000 1.123 192 R CA 1.622 57.741 56.100 0.031 0.000 0.975 192 R CB -0.231 30.090 30.300 0.034 0.000 0.866 192 R HN 0.378 nan 8.270 nan 0.000 0.446 193 M N 0.021 119.676 119.600 0.092 0.000 2.132 193 M HA -0.136 4.344 4.480 -0.000 0.000 0.263 193 M C 2.172 178.534 176.300 0.103 0.000 1.065 193 M CA 1.640 57.041 55.300 0.169 0.000 1.122 193 M CB -0.197 32.523 32.600 0.199 0.000 1.365 193 M HN 0.099 nan 8.290 nan 0.000 0.411 194 I N 0.152 120.752 120.570 0.050 0.000 2.179 194 I HA -0.296 3.874 4.170 -0.000 0.000 0.242 194 I C 1.887 177.952 176.117 -0.088 0.000 1.088 194 I CA 1.105 62.399 61.300 -0.010 0.000 1.357 194 I CB -0.670 37.340 38.000 0.017 0.000 1.051 194 I HN 0.257 nan 8.210 nan 0.000 0.409 195 D N 1.321 121.687 120.400 -0.056 0.000 2.104 195 D HA -0.190 4.450 4.640 -0.000 0.000 0.194 195 D C 2.254 178.477 176.300 -0.128 0.000 0.994 195 D CA 1.743 55.700 54.000 -0.072 0.000 0.830 195 D CB -0.244 40.534 40.800 -0.036 0.000 0.959 195 D HN 0.367 nan 8.370 nan 0.000 0.452 196 A N 0.949 123.692 122.820 -0.129 0.000 1.933 196 A HA -0.039 4.281 4.320 -0.000 0.000 0.218 196 A C 2.312 179.557 177.584 -0.564 0.000 1.175 196 A CA 2.172 54.103 52.037 -0.176 0.000 0.628 196 A CB -0.601 18.424 19.000 0.041 0.000 0.814 196 A HN 0.247 nan 8.150 nan 0.000 0.444 197 A N -0.162 122.110 122.820 -0.914 0.000 1.898 197 A HA -0.133 4.187 4.320 -0.000 0.000 0.216 197 A C 2.115 179.370 177.584 -0.548 0.000 1.181 197 A CA 1.743 52.977 52.037 -1.339 0.000 0.620 197 A CB -0.390 18.076 19.000 -0.890 0.000 0.819 197 A HN 0.532 nan 8.150 nan 0.000 0.442 198 K N -0.273 119.939 120.400 -0.313 0.000 2.057 198 K HA -0.028 4.292 4.320 -0.000 0.000 0.206 198 K C 2.322 178.836 176.600 -0.144 0.000 1.050 198 K CA 1.060 57.246 56.287 -0.168 0.000 0.935 198 K CB -0.321 32.114 32.500 -0.108 0.000 0.715 198 K HN 0.428 nan 8.250 nan 0.000 0.439 199 A N 1.462 124.190 122.820 -0.154 0.000 1.902 199 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 199 A C 2.255 179.782 177.584 -0.095 0.000 1.181 199 A CA 1.951 53.926 52.037 -0.102 0.000 0.623 199 A CB -0.596 18.354 19.000 -0.083 0.000 0.818 199 A HN 0.338 nan 8.150 nan 0.000 0.443 200 A N -1.437 121.301 122.820 -0.135 0.000 2.238 200 A HA 0.160 4.480 4.320 -0.000 0.000 0.208 200 A C 0.925 178.462 177.584 -0.078 0.000 1.177 200 A CA 0.705 52.694 52.037 -0.081 0.000 0.804 200 A CB -0.795 18.192 19.000 -0.021 0.000 0.823 200 A HN 0.753 nan 8.150 nan 0.000 0.482 201 N N -1.413 117.228 118.700 -0.099 0.000 2.738 201 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 201 N C -0.665 174.831 175.510 -0.024 0.000 1.047 201 N CA 0.679 53.696 53.050 -0.055 0.000 0.707 201 N CB -0.522 37.947 38.487 -0.030 0.000 0.937 201 N HN 0.369 nan 8.380 nan 0.000 0.545 202 K N 0.835 121.210 120.400 -0.041 0.000 2.340 202 K HA 0.469 4.789 4.320 -0.000 0.000 0.244 202 K C -0.649 176.100 176.600 0.248 0.000 0.973 202 K CA -0.459 55.884 56.287 0.092 0.000 0.828 202 K CB 1.142 33.732 32.500 0.150 0.000 1.226 202 K HN 0.076 nan 8.250 nan 0.000 0.437 203 K N 1.189 121.925 120.400 0.560 0.000 2.174 203 K HA 0.379 4.699 4.320 -0.000 0.000 0.275 203 K C -0.827 176.046 176.600 0.456 0.000 1.015 203 K CA -0.848 55.666 56.287 0.379 0.000 0.933 203 K CB 0.836 33.471 32.500 0.225 0.000 1.025 203 K HN 0.215 nan 8.250 nan 0.000 0.463 204 L N 3.999 125.426 121.223 0.339 0.000 2.343 204 L HA 0.454 4.794 4.340 -0.000 0.000 0.278 204 L C -1.132 175.879 176.870 0.236 0.000 0.996 204 L CA -0.216 54.852 54.840 0.380 0.000 0.831 204 L CB 1.350 43.639 42.059 0.384 0.000 1.232 204 L HN 0.693 nan 8.230 nan 0.000 0.413 205 M N 5.256 124.968 119.600 0.187 0.000 2.395 205 M HA 0.565 5.045 4.480 -0.000 0.000 0.307 205 M C -1.445 174.915 176.300 0.101 0.000 1.091 205 M CA -0.658 54.735 55.300 0.154 0.000 0.919 205 M CB 1.530 34.203 32.600 0.121 0.000 1.662 205 M HN 0.415 nan 8.290 nan 0.000 0.440 206 I N 3.010 123.662 120.570 0.138 0.000 2.428 206 I HA 0.296 4.466 4.170 -0.000 0.000 0.296 206 I C 1.195 177.287 176.117 -0.042 0.000 0.985 206 I CA -0.448 60.869 61.300 0.028 0.000 1.260 206 I CB 1.155 39.182 38.000 0.045 0.000 1.389 206 I HN 0.926 nan 8.210 nan 0.000 0.484 207 G N 5.728 114.445 108.800 -0.139 0.000 3.084 207 G HA2 -0.048 3.912 3.960 -0.000 0.000 0.254 207 G HA3 -0.048 3.912 3.960 -0.000 0.000 0.254 207 G C -0.250 174.570 174.900 -0.132 0.000 0.834 207 G CA -0.037 45.032 45.100 -0.051 0.000 1.999 207 G HN 0.453 nan 8.290 nan 0.000 0.611 208 Y N 0.896 121.195 120.300 -0.002 0.000 2.714 208 Y HA 0.142 4.692 4.550 -0.000 0.000 0.333 208 Y C 2.112 177.990 175.900 -0.036 0.000 1.220 208 Y CA -1.033 56.944 58.100 -0.206 0.000 1.513 208 Y CB 0.282 38.270 38.460 -0.786 0.000 1.435 208 Y HN 0.545 nan 8.280 nan 0.000 0.489 209 R N -1.260 119.373 120.500 0.222 0.000 2.139 209 R HA -0.180 4.160 4.340 -0.000 0.000 0.243 209 R C 1.361 177.764 176.300 0.171 0.000 1.145 209 R CA 1.896 58.135 56.100 0.231 0.000 0.976 209 R CB -1.211 29.172 30.300 0.139 0.000 0.866 209 R HN 0.504 nan 8.270 nan 0.000 0.449 210 C N 0.868 120.271 119.300 0.171 0.000 2.437 210 C HA -0.002 4.458 4.460 -0.000 0.000 0.283 210 C C 1.781 176.748 174.990 -0.039 0.000 1.424 210 C CA 0.398 59.502 59.018 0.143 0.000 1.782 210 C CB -1.461 26.503 27.740 0.373 0.000 1.833 210 C HN 0.564 nan 8.230 nan 0.000 0.532 211 H N -2.263 116.592 119.070 -0.358 0.000 2.556 211 H HA -0.011 4.545 4.556 -0.000 0.000 0.268 211 H C 0.298 174.902 175.328 -1.206 0.000 0.996 211 H CA 0.636 56.165 56.048 -0.865 0.000 1.157 211 H CB 0.145 29.301 29.762 -1.010 0.000 1.355 211 H HN 0.608 nan 8.280 nan 0.000 0.597 212 Y N -0.773 119.508 120.300 -0.031 0.000 2.830 212 Y HA 0.127 4.677 4.550 -0.000 0.000 0.255 212 Y C -0.374 175.483 175.900 -0.072 0.000 1.130 212 Y CA -0.879 57.176 58.100 -0.075 0.000 1.217 212 Y CB 0.375 38.779 38.460 -0.093 0.000 1.296 212 Y HN 0.030 nan 8.280 nan 0.000 0.571 213 D N 1.223 121.624 120.400 0.002 0.000 2.274 213 D HA 0.261 4.901 4.640 -0.000 0.000 0.239 213 D C -1.899 174.396 176.300 -0.007 0.000 1.104 213 D CA -2.101 51.893 54.000 -0.009 0.000 0.840 213 D CB 1.788 42.582 40.800 -0.010 0.000 1.100 213 D HN -0.131 nan 8.370 nan 0.000 0.477 214 P HA -0.247 nan 4.420 nan 0.000 0.217 214 P C 1.428 178.736 177.300 0.013 0.000 1.162 214 P CA 1.472 64.580 63.100 0.014 0.000 0.901 214 P CB 0.079 31.795 31.700 0.027 0.000 0.793 215 M N -1.686 117.927 119.600 0.020 0.000 2.175 215 M HA -0.117 4.363 4.480 -0.000 0.000 0.264 215 M C 1.670 177.992 176.300 0.038 0.000 1.063 215 M CA 1.684 57.001 55.300 0.027 0.000 1.119 215 M CB -2.103 30.514 32.600 0.028 0.000 1.377 215 M HN -0.040 nan 8.290 nan 0.000 0.415 216 N N -0.196 118.528 118.700 0.040 0.000 2.188 216 N HA -0.078 4.661 4.740 -0.000 0.000 0.184 216 N C 1.754 177.264 175.510 0.000 0.000 1.018 216 N CA 0.832 53.923 53.050 0.070 0.000 0.858 216 N CB 0.004 38.534 38.487 0.072 0.000 0.989 216 N HN 0.168 nan 8.380 nan 0.000 0.426 217 R N 0.541 121.014 120.500 -0.044 0.000 2.075 217 R HA 0.075 4.415 4.340 -0.000 0.000 0.232 217 R C 2.015 178.304 176.300 -0.019 0.000 1.126 217 R CA 1.039 57.101 56.100 -0.063 0.000 0.963 217 R CB -0.841 29.424 30.300 -0.058 0.000 0.858 217 R HN 0.250 nan 8.270 nan 0.000 0.435 218 A N 1.197 124.018 122.820 0.002 0.000 1.902 218 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 218 A C 2.388 179.984 177.584 0.020 0.000 1.181 218 A CA 1.792 53.836 52.037 0.011 0.000 0.623 218 A CB -0.526 18.484 19.000 0.017 0.000 0.818 218 A HN 0.341 nan 8.150 nan 0.000 0.443 219 A N -0.555 122.288 122.820 0.039 0.000 1.877 219 A HA -0.017 4.303 4.320 -0.000 0.000 0.216 219 A C 2.232 179.846 177.584 0.049 0.000 1.186 219 A CA 1.817 53.889 52.037 0.058 0.000 0.620 219 A CB -0.979 18.087 19.000 0.110 0.000 0.822 219 A HN 0.396 nan 8.150 nan 0.000 0.443 220 V N 0.201 120.144 119.914 0.049 0.000 2.343 220 V HA -0.279 3.841 4.120 -0.000 0.000 0.247 220 V C 2.545 178.642 176.094 0.006 0.000 1.051 220 V CA 2.450 64.769 62.300 0.032 0.000 1.036 220 V CB -0.663 31.160 31.823 0.001 0.000 0.654 220 V HN 0.701 nan 8.190 nan 0.000 0.451 221 K N 0.460 120.860 120.400 -0.000 0.000 2.026 221 K HA -0.215 4.105 4.320 -0.000 0.000 0.208 221 K C 2.136 178.734 176.600 -0.003 0.000 1.048 221 K CA 2.070 58.355 56.287 -0.003 0.000 0.929 221 K CB -0.296 32.202 32.500 -0.003 0.000 0.713 221 K HN 0.529 nan 8.250 nan 0.000 0.439 222 L N -0.658 120.565 121.223 0.001 0.000 2.141 222 L HA -0.031 4.309 4.340 -0.000 0.000 0.209 222 L C 1.941 178.805 176.870 -0.009 0.000 1.094 222 L CA 1.478 56.316 54.840 -0.003 0.000 0.763 222 L CB -0.454 41.606 42.059 0.001 0.000 0.908 222 L HN 0.119 nan 8.230 nan 0.000 0.437 223 I N -0.548 120.016 120.570 -0.010 0.000 2.252 223 I HA -0.140 4.030 4.170 -0.000 0.000 0.245 223 I C 2.576 178.676 176.117 -0.028 0.000 1.102 223 I CA 0.725 62.011 61.300 -0.024 0.000 1.385 223 I CB -0.345 37.635 38.000 -0.033 0.000 1.064 223 I HN 0.260 nan 8.210 nan 0.000 0.414 224 R N 1.110 121.597 120.500 -0.021 0.000 2.148 224 R HA -0.105 4.235 4.340 -0.000 0.000 0.227 224 R C 1.590 177.880 176.300 -0.016 0.000 1.103 224 R CA 0.947 57.036 56.100 -0.019 0.000 0.983 224 R CB -0.583 29.711 30.300 -0.010 0.000 0.874 224 R HN 0.526 nan 8.270 nan 0.000 0.451 225 E N 0.372 120.563 120.200 -0.014 0.000 2.502 225 E HA -0.008 4.342 4.350 -0.000 0.000 0.194 225 E C 0.010 176.600 176.600 -0.016 0.000 1.062 225 E CA -0.208 56.184 56.400 -0.013 0.000 0.867 225 E CB -0.203 29.491 29.700 -0.010 0.000 0.888 225 E HN 0.318 nan 8.360 nan 0.000 0.510 226 N N 1.032 119.720 118.700 -0.020 0.000 2.776 226 N HA -0.260 4.480 4.740 -0.000 0.000 0.249 226 N C 0.579 176.076 175.510 -0.022 0.000 1.111 226 N CA 0.087 53.123 53.050 -0.023 0.000 0.711 226 N CB -0.545 37.930 38.487 -0.021 0.000 1.065 226 N HN 0.294 nan 8.380 nan 0.000 0.556 227 Q N -0.125 119.662 119.800 -0.020 0.000 2.369 227 Q HA -0.001 4.339 4.340 -0.000 0.000 0.206 227 Q C 1.795 177.782 176.000 -0.021 0.000 0.963 227 Q CA 0.851 56.642 55.803 -0.020 0.000 0.894 227 Q CB 0.202 28.930 28.738 -0.017 0.000 0.965 227 Q HN 0.619 nan 8.270 nan 0.000 0.475 228 L N -1.320 119.889 121.223 -0.024 0.000 2.590 228 L HA 0.266 4.606 4.340 -0.000 0.000 0.227 228 L C 1.104 177.958 176.870 -0.027 0.000 1.099 228 L CA 0.224 55.049 54.840 -0.025 0.000 0.872 228 L CB -0.082 41.959 42.059 -0.030 0.000 1.088 228 L HN 0.255 nan 8.230 nan 0.000 0.479 229 G N 1.342 110.126 108.800 -0.028 0.000 2.542 229 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.235 229 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.235 229 G C -0.220 174.660 174.900 -0.034 0.000 1.286 229 G CA -0.270 44.813 45.100 -0.027 0.000 0.904 229 G HN 0.183 nan 8.290 nan 0.000 0.577 230 K N 0.672 121.053 120.400 -0.032 0.000 2.383 230 K HA 0.395 4.715 4.320 -0.000 0.000 0.286 230 K C 0.706 177.278 176.600 -0.047 0.000 1.051 230 K CA -0.345 55.919 56.287 -0.038 0.000 0.974 230 K CB -0.195 32.288 32.500 -0.029 0.000 0.968 230 K HN 0.435 nan 8.250 nan 0.000 0.475 231 L N 3.948 125.131 121.223 -0.067 0.000 2.410 231 L HA 0.167 4.507 4.340 -0.000 0.000 0.273 231 L C 1.282 178.104 176.870 -0.080 0.000 1.152 231 L CA -0.008 54.779 54.840 -0.088 0.000 0.855 231 L CB 0.994 42.973 42.059 -0.133 0.000 1.129 231 L HN 0.986 nan 8.230 nan 0.000 0.463 232 G N 3.014 111.773 108.800 -0.069 0.000 2.663 232 G HA2 0.258 4.218 3.960 -0.000 0.000 0.200 232 G HA3 0.258 4.218 3.960 -0.000 0.000 0.200 232 G C -0.185 174.692 174.900 -0.039 0.000 1.114 232 G CA 0.030 45.103 45.100 -0.046 0.000 0.861 232 G HN 0.439 nan 8.290 nan 0.000 0.702 233 M N 1.689 121.258 119.600 -0.052 0.000 2.255 233 M HA 0.620 5.100 4.480 -0.000 0.000 0.275 233 M C -1.874 174.377 176.300 -0.082 0.000 1.050 233 M CA -0.500 54.780 55.300 -0.033 0.000 0.978 233 M CB 2.191 34.799 32.600 0.014 0.000 1.761 233 M HN -0.173 nan 8.290 nan 0.000 0.479 234 V N 3.501 123.341 119.914 -0.123 0.000 2.581 234 V HA 0.837 4.957 4.120 -0.000 0.000 0.303 234 V C -0.356 175.559 176.094 -0.297 0.000 1.041 234 V CA -0.449 61.733 62.300 -0.196 0.000 0.907 234 V CB 2.276 33.950 31.823 -0.247 0.000 0.994 234 V HN 0.869 nan 8.190 nan 0.000 0.442 235 T N 2.632 116.986 114.554 -0.334 0.000 2.879 235 T HA 0.653 5.003 4.350 -0.000 0.000 0.290 235 T C -0.285 174.247 174.700 -0.281 0.000 0.993 235 T CA -0.574 61.214 62.100 -0.521 0.000 0.975 235 T CB 1.656 70.225 68.868 -0.497 0.000 0.981 235 T HN 0.946 nan 8.240 nan 0.000 0.439 236 T N -0.022 114.357 114.554 -0.293 0.000 2.906 236 T HA 0.797 5.147 4.350 -0.000 0.000 0.295 236 T C -1.821 172.848 174.700 -0.052 0.000 1.061 236 T CA -0.813 61.252 62.100 -0.058 0.000 1.000 236 T CB 2.260 71.040 68.868 -0.146 0.000 1.103 236 T HN 0.384 nan 8.240 nan 0.000 0.486 237 D N 1.773 122.247 120.400 0.123 0.000 2.966 237 D HA 0.341 4.981 4.640 -0.000 0.000 0.222 237 D C -1.237 175.137 176.300 0.124 0.000 1.292 237 D CA -0.536 53.502 54.000 0.063 0.000 0.907 237 D CB 1.906 42.713 40.800 0.012 0.000 1.621 237 D HN 0.577 nan 8.370 nan 0.000 0.557 238 N N 1.043 119.824 118.700 0.135 0.000 2.480 238 N HA 0.414 5.154 4.740 -0.000 0.000 0.289 238 N C -1.207 174.351 175.510 0.081 0.000 1.073 238 N CA -0.401 52.717 53.050 0.112 0.000 0.885 238 N CB 2.158 40.770 38.487 0.207 0.000 1.421 238 N HN 0.170 nan 8.380 nan 0.000 0.503 239 S N 0.962 116.687 115.700 0.042 0.000 2.618 239 S HA 0.630 5.100 4.470 -0.000 0.000 0.277 239 S C -1.480 173.153 174.600 0.055 0.000 1.138 239 S CA -0.768 57.467 58.200 0.058 0.000 0.844 239 S CB 2.860 66.090 63.200 0.049 0.000 1.127 239 S HN 0.442 nan 8.310 nan 0.000 0.474 240 D N 0.576 121.038 120.400 0.104 0.000 2.721 240 D HA 0.157 4.797 4.640 -0.000 0.000 0.221 240 D C -1.274 175.102 176.300 0.126 0.000 1.208 240 D CA -0.341 53.710 54.000 0.084 0.000 0.755 240 D CB 1.882 42.713 40.800 0.052 0.000 1.732 240 D HN 0.305 nan 8.370 nan 0.000 0.490 241 V N 2.858 122.818 119.914 0.077 0.000 2.450 241 V HA 0.046 4.166 4.120 -0.000 0.000 0.281 241 V C 0.955 177.062 176.094 0.021 0.000 1.019 241 V CA 0.078 62.422 62.300 0.075 0.000 1.062 241 V CB 0.500 32.351 31.823 0.047 0.000 0.979 241 V HN 0.527 nan 8.190 nan 0.000 0.477 242 M N 5.530 125.137 119.600 0.010 0.000 2.227 242 M HA 0.196 4.676 4.480 -0.000 0.000 0.349 242 M C -0.229 175.986 176.300 -0.143 0.000 1.443 242 M CA 0.270 55.472 55.300 -0.164 0.000 1.110 242 M CB 0.191 32.623 32.600 -0.280 0.000 1.773 242 M HN 0.645 nan 8.290 nan 0.000 0.463 243 D N 4.395 124.703 120.400 -0.154 0.000 2.472 243 D HA 0.115 4.755 4.640 -0.000 0.000 0.234 243 D C 0.733 176.942 176.300 -0.151 0.000 1.088 243 D CA -0.168 53.759 54.000 -0.121 0.000 0.882 243 D CB 0.867 41.620 40.800 -0.079 0.000 1.037 243 D HN 0.763 nan 8.370 nan 0.000 0.520 244 Q N 2.750 122.449 119.800 -0.168 0.000 2.443 244 Q HA -0.155 4.185 4.340 -0.000 0.000 0.213 244 Q C 0.022 175.953 176.000 -0.115 0.000 0.982 244 Q CA 0.863 56.565 55.803 -0.168 0.000 0.894 244 Q CB -0.032 28.599 28.738 -0.178 0.000 0.947 244 Q HN 0.345 nan 8.270 nan 0.000 0.480 245 N N 1.210 119.856 118.700 -0.089 0.000 2.422 245 N HA -0.031 4.709 4.740 -0.000 0.000 0.181 245 N C -0.302 175.179 175.510 -0.049 0.000 1.080 245 N CA 0.322 53.337 53.050 -0.060 0.000 0.893 245 N CB 0.093 38.553 38.487 -0.046 0.000 0.973 245 N HN 0.296 nan 8.380 nan 0.000 0.456 246 D N 2.264 122.626 120.400 -0.063 0.000 2.339 246 D HA 0.065 4.705 4.640 -0.000 0.000 0.256 246 D C -1.311 174.963 176.300 -0.043 0.000 1.214 246 D CA -2.011 51.961 54.000 -0.046 0.000 0.877 246 D CB 1.598 42.364 40.800 -0.057 0.000 1.111 246 D HN 0.043 nan 8.370 nan 0.000 0.478 247 P HA -0.221 nan 4.420 nan 0.000 0.217 247 P C 0.983 178.315 177.300 0.053 0.000 1.151 247 P CA 1.257 64.373 63.100 0.027 0.000 0.849 247 P CB 0.180 31.908 31.700 0.047 0.000 0.787 248 A N -0.269 122.577 122.820 0.042 0.000 2.015 248 A HA -0.157 4.163 4.320 -0.000 0.000 0.219 248 A C 2.265 179.714 177.584 -0.225 0.000 1.163 248 A CA 1.255 53.333 52.037 0.069 0.000 0.646 248 A CB -0.823 18.232 19.000 0.090 0.000 0.806 248 A HN 0.127 nan 8.150 nan 0.000 0.448 249 Q N -0.407 119.243 119.800 -0.250 0.000 2.354 249 Q HA -0.045 4.295 4.340 -0.000 0.000 0.203 249 Q C 1.909 177.662 176.000 -0.411 0.000 0.933 249 Q CA 0.875 56.434 55.803 -0.407 0.000 0.901 249 Q CB -0.346 28.214 28.738 -0.298 0.000 1.007 249 Q HN 0.808 nan 8.270 nan 0.000 0.495 250 Q N 0.127 119.788 119.800 -0.231 0.000 2.096 250 Q HA -0.156 4.184 4.340 -0.000 0.000 0.204 250 Q C 1.933 177.891 176.000 -0.072 0.000 0.982 250 Q CA 1.621 57.349 55.803 -0.124 0.000 0.850 250 Q CB -0.259 28.466 28.738 -0.020 0.000 0.901 250 Q HN 0.634 nan 8.270 nan 0.000 0.422 251 W N 0.236 121.517 121.300 -0.032 0.000 2.584 251 W HA 0.037 4.697 4.660 0.000 0.000 0.264 251 W C 1.079 177.590 176.519 -0.015 0.000 1.264 251 W CA 0.112 57.442 57.345 -0.025 0.000 1.306 251 W CB -0.431 29.015 29.460 -0.024 0.000 1.110 251 W HN 0.023 nan 8.180 nan 0.000 0.606 252 R N 1.079 121.162 120.500 -0.696 0.000 2.237 252 R HA -0.013 4.326 4.340 -0.000 0.000 0.219 252 R C 2.077 178.271 176.300 -0.177 0.000 1.080 252 R CA 1.042 56.784 56.100 -0.597 0.000 0.995 252 R CB -0.277 29.539 30.300 -0.806 0.000 0.875 252 R HN 0.291 nan 8.270 nan 0.000 0.462 253 L N 0.317 121.448 121.223 -0.154 0.000 2.592 253 L HA 0.106 4.446 4.340 -0.000 0.000 0.227 253 L C 0.325 177.193 176.870 -0.004 0.000 1.127 253 L CA 0.084 54.878 54.840 -0.076 0.000 0.884 253 L CB 0.049 42.022 42.059 -0.144 0.000 1.065 253 L HN -0.068 nan 8.230 nan 0.000 0.457 254 R N 0.719 121.244 120.500 0.041 0.000 2.215 254 R HA 0.198 4.538 4.340 -0.000 0.000 0.336 254 R C 0.885 177.237 176.300 0.088 0.000 0.996 254 R CA -0.206 55.934 56.100 0.066 0.000 0.847 254 R CB 1.339 31.695 30.300 0.095 0.000 1.127 254 R HN 0.097 nan 8.270 nan 0.000 0.465 255 R N 2.069 122.600 120.500 0.052 0.000 2.105 255 R HA -0.190 4.150 4.340 -0.000 0.000 0.239 255 R C 1.475 177.804 176.300 0.048 0.000 1.135 255 R CA 1.834 57.959 56.100 0.041 0.000 0.967 255 R CB 0.214 30.515 30.300 0.001 0.000 0.861 255 R HN 0.642 nan 8.270 nan 0.000 0.442 256 E N 0.055 120.280 120.200 0.042 0.000 2.110 256 E HA -0.188 4.162 4.350 -0.000 0.000 0.193 256 E C 1.908 178.531 176.600 0.039 0.000 0.988 256 E CA 1.128 57.547 56.400 0.030 0.000 0.804 256 E CB 0.063 29.775 29.700 0.020 0.000 0.745 256 E HN 0.357 nan 8.360 nan 0.000 0.458 257 L N -0.396 120.878 121.223 0.084 0.000 2.202 257 L HA 0.047 4.387 4.340 -0.000 0.000 0.205 257 L C 2.380 179.358 176.870 0.180 0.000 1.083 257 L CA 0.918 55.814 54.840 0.094 0.000 0.790 257 L CB -0.081 42.083 42.059 0.174 0.000 0.942 257 L HN 0.122 nan 8.230 nan 0.000 0.452 258 A N -0.900 122.103 122.820 0.306 0.000 1.935 258 A HA 0.252 4.572 4.320 -0.000 0.000 0.214 258 A C 1.943 179.643 177.584 0.194 0.000 1.178 258 A CA 1.068 53.330 52.037 0.375 0.000 0.640 258 A CB -0.447 18.726 19.000 0.289 0.000 0.825 258 A HN 0.472 nan 8.150 nan 0.000 0.447 259 G N -2.712 106.159 108.800 0.118 0.000 2.199 259 G HA2 0.242 4.202 3.960 -0.000 0.000 0.254 259 G HA3 0.242 4.202 3.960 -0.000 0.000 0.254 259 G C 0.985 175.939 174.900 0.091 0.000 0.982 259 G CA 0.621 45.770 45.100 0.081 0.000 0.632 259 G HN 2.179 nan 8.290 nan 0.000 0.529 260 G N -2.058 106.804 108.800 0.103 0.000 2.316 260 G HA2 0.652 4.612 3.960 -0.000 0.000 0.296 260 G HA3 0.652 4.612 3.960 -0.000 0.000 0.296 260 G C 0.393 175.372 174.900 0.131 0.000 1.399 260 G CA 0.774 45.920 45.100 0.077 0.000 0.833 260 G HN 1.471 nan 8.290 nan 0.000 0.565 261 G N -0.596 108.269 108.800 0.110 0.000 2.783 261 G HA2 0.485 4.445 3.960 -0.000 0.000 0.182 261 G HA3 0.485 4.445 3.960 -0.000 0.000 0.182 261 G C 1.932 176.768 174.900 -0.106 0.000 1.516 261 G CA 1.576 46.737 45.100 0.101 0.000 1.079 261 G HN 1.854 nan 8.290 nan 0.000 0.573 262 S N -0.589 114.734 115.700 -0.628 0.000 2.402 262 S HA -0.196 4.274 4.470 -0.000 0.000 0.233 262 S C 2.355 176.809 174.600 -0.243 0.000 1.030 262 S CA 1.741 59.431 58.200 -0.849 0.000 1.003 262 S CB -0.440 62.218 63.200 -0.904 0.000 0.813 262 S HN 0.448 nan 8.310 nan 0.000 0.477 263 L N 1.080 122.235 121.223 -0.114 0.000 1.994 263 L HA 0.044 4.384 4.340 -0.000 0.000 0.208 263 L C 2.547 179.348 176.870 -0.115 0.000 1.071 263 L CA 1.951 56.699 54.840 -0.153 0.000 0.745 263 L CB -0.807 41.080 42.059 -0.288 0.000 0.892 263 L HN 0.247 nan 8.230 nan 0.000 0.431 264 M N -0.825 118.772 119.600 -0.005 0.000 2.159 264 M HA -0.191 4.289 4.480 -0.000 0.000 0.263 264 M C 1.979 178.324 176.300 0.075 0.000 1.063 264 M CA 1.843 57.168 55.300 0.041 0.000 1.110 264 M CB -1.153 31.529 32.600 0.136 0.000 1.374 264 M HN 0.424 nan 8.290 nan 0.000 0.411 265 D N 0.040 120.500 120.400 0.101 0.000 2.144 265 D HA -0.019 4.621 4.640 -0.000 0.000 0.207 265 D C 1.784 178.219 176.300 0.225 0.000 0.970 265 D CA 1.120 55.222 54.000 0.171 0.000 0.853 265 D CB 0.321 41.265 40.800 0.241 0.000 1.007 265 D HN 0.476 nan 8.370 nan 0.000 0.469 266 I N -4.499 116.190 120.570 0.199 0.000 4.607 266 I HA 0.456 4.626 4.170 -0.000 0.000 0.324 266 I C 2.023 178.353 176.117 0.356 0.000 1.279 266 I CA 0.105 61.612 61.300 0.345 0.000 1.286 266 I CB 0.004 38.129 38.000 0.209 0.000 1.265 266 I HN -0.028 nan 8.210 nan 0.000 0.446 267 G N 2.363 111.278 108.800 0.191 0.000 2.448 267 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.219 267 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.219 267 G C 1.608 176.587 174.900 0.131 0.000 1.127 267 G CA 0.921 46.170 45.100 0.249 0.000 0.766 267 G HN 0.511 nan 8.290 nan 0.000 0.552 268 I N -0.867 119.722 120.570 0.031 0.000 2.423 268 I HA -0.225 3.945 4.170 -0.000 0.000 0.254 268 I C 2.263 178.408 176.117 0.045 0.000 1.151 268 I CA 1.181 62.455 61.300 -0.043 0.000 1.421 268 I CB 0.012 37.973 38.000 -0.065 0.000 1.079 268 I HN 0.265 nan 8.210 nan 0.000 0.431 269 Y N 0.730 121.147 120.300 0.195 0.000 2.200 269 Y HA -0.114 4.436 4.550 -0.000 0.000 0.290 269 Y C 2.603 178.658 175.900 0.259 0.000 1.137 269 Y CA 1.656 59.931 58.100 0.292 0.000 1.163 269 Y CB -1.053 37.611 38.460 0.340 0.000 0.988 269 Y HN 0.194 nan 8.280 nan 0.000 0.518 270 G N -0.248 108.807 108.800 0.426 0.000 2.418 270 G HA2 -0.245 3.715 3.960 -0.000 0.000 0.217 270 G HA3 -0.245 3.715 3.960 -0.000 0.000 0.217 270 G C 1.627 176.542 174.900 0.025 0.000 1.158 270 G CA 1.016 46.200 45.100 0.140 0.000 0.771 270 G HN 0.313 nan 8.290 nan 0.000 0.545 271 L N 1.292 122.609 121.223 0.157 0.000 1.976 271 L HA -0.010 4.330 4.340 -0.000 0.000 0.209 271 L C 2.309 179.142 176.870 -0.062 0.000 1.071 271 L CA 2.650 57.512 54.840 0.038 0.000 0.746 271 L CB -1.095 40.860 42.059 -0.174 0.000 0.890 271 L HN 0.284 nan 8.230 nan 0.000 0.432 272 N N -0.574 118.086 118.700 -0.067 0.000 2.069 272 N HA -0.147 4.593 4.740 -0.000 0.000 0.191 272 N C 1.866 177.173 175.510 -0.338 0.000 1.031 272 N CA 1.700 54.703 53.050 -0.079 0.000 0.852 272 N CB -0.617 37.869 38.487 -0.002 0.000 1.018 272 N HN 0.498 nan 8.380 nan 0.000 0.423 273 G N -1.230 107.244 108.800 -0.544 0.000 2.418 273 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.217 273 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.217 273 G C 1.515 175.805 174.900 -1.016 0.000 1.158 273 G CA 1.417 45.758 45.100 -1.265 0.000 0.771 273 G HN 0.339 nan 8.290 nan 0.000 0.545 274 T N 0.610 114.785 114.554 -0.632 0.000 2.720 274 T HA -0.109 4.241 4.350 -0.000 0.000 0.268 274 T C 2.511 176.978 174.700 -0.389 0.000 1.037 274 T CA 1.324 63.160 62.100 -0.439 0.000 1.144 274 T CB -0.138 68.627 68.868 -0.171 0.000 0.864 274 T HN 0.299 nan 8.240 nan 0.000 0.444 275 R N 0.358 120.706 120.500 -0.253 0.000 2.070 275 R HA -0.097 4.243 4.340 -0.000 0.000 0.233 275 R C 2.499 178.600 176.300 -0.331 0.000 1.137 275 R CA 1.865 57.882 56.100 -0.138 0.000 0.945 275 R CB -0.530 29.824 30.300 0.090 0.000 0.845 275 R HN 0.669 nan 8.270 nan 0.000 0.430 276 Y N -0.421 119.778 120.300 -0.169 0.000 2.457 276 Y HA 0.106 4.656 4.550 -0.000 0.000 0.292 276 Y C 1.659 177.403 175.900 -0.261 0.000 1.125 276 Y CA 0.351 58.328 58.100 -0.206 0.000 1.254 276 Y CB -0.621 37.828 38.460 -0.018 0.000 1.012 276 Y HN -0.080 nan 8.280 nan 0.000 0.555 277 L N -0.133 120.986 121.223 -0.175 0.000 2.095 277 L HA -0.054 4.286 4.340 -0.000 0.000 0.204 277 L C 2.274 179.002 176.870 -0.235 0.000 1.080 277 L CA 0.883 55.651 54.840 -0.120 0.000 0.759 277 L CB -0.346 41.598 42.059 -0.191 0.000 0.914 277 L HN 0.259 nan 8.230 nan 0.000 0.439 278 L N -0.461 120.530 121.223 -0.388 0.000 2.313 278 L HA 0.078 4.418 4.340 -0.000 0.000 0.214 278 L C 1.321 177.936 176.870 -0.426 0.000 1.119 278 L CA 0.634 55.211 54.840 -0.439 0.000 0.809 278 L CB -0.566 41.075 42.059 -0.698 0.000 0.933 278 L HN 0.503 nan 8.230 nan 0.000 0.449 279 G N 1.453 109.885 108.800 -0.613 0.000 2.225 279 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.264 279 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.264 279 G C -0.009 174.510 174.900 -0.634 0.000 1.060 279 G CA 0.675 45.272 45.100 -0.838 0.000 0.833 279 G HN 0.602 nan 8.290 nan 0.000 0.498 280 E N -1.898 117.979 120.200 -0.537 0.000 2.422 280 E HA 0.633 4.983 4.350 -0.000 0.000 0.280 280 E C -1.300 175.444 176.600 0.240 0.000 1.091 280 E CA -1.279 55.109 56.400 -0.019 0.000 0.849 280 E CB 0.836 30.559 29.700 0.038 0.000 1.353 280 E HN -0.012 nan 8.360 nan 0.000 0.449 281 E N 1.131 121.527 120.200 0.327 0.000 2.214 281 E HA 0.395 4.745 4.350 -0.000 0.000 0.274 281 E C -2.285 174.269 176.600 -0.076 0.000 0.977 281 E CA -2.242 54.304 56.400 0.242 0.000 0.827 281 E CB 1.412 31.227 29.700 0.192 0.000 1.130 281 E HN 0.345 nan 8.360 nan 0.000 0.394 282 P HA 0.164 nan 4.420 nan 0.000 0.275 282 P C 0.682 177.618 177.300 -0.607 0.000 1.227 282 P CA -0.032 62.425 63.100 -1.071 0.000 0.781 282 P CB 0.739 31.877 31.700 -0.937 0.000 0.906 283 I N -0.179 120.089 120.570 -0.504 0.000 3.645 283 I HA 0.265 4.435 4.170 -0.000 0.000 0.300 283 I C 0.461 176.380 176.117 -0.330 0.000 1.260 283 I CA 0.136 61.219 61.300 -0.361 0.000 1.365 283 I CB -0.028 37.840 38.000 -0.220 0.000 1.077 283 I HN 0.351 nan 8.210 nan 0.000 0.439 284 E N 1.594 121.601 120.200 -0.321 0.000 2.380 284 E HA 0.579 4.929 4.350 -0.000 0.000 0.281 284 E C -1.194 175.290 176.600 -0.193 0.000 0.999 284 E CA -0.995 55.271 56.400 -0.224 0.000 0.800 284 E CB 2.430 32.045 29.700 -0.141 0.000 1.228 284 E HN 0.051 nan 8.360 nan 0.000 0.436 285 V N -0.546 119.294 119.914 -0.123 0.000 3.040 285 V HA 0.832 4.952 4.120 -0.000 0.000 0.312 285 V C -0.919 175.178 176.094 0.004 0.000 1.115 285 V CA -0.935 61.333 62.300 -0.054 0.000 0.998 285 V CB 1.995 33.788 31.823 -0.051 0.000 1.042 285 V HN 0.847 nan 8.190 nan 0.000 0.433 286 R N 1.263 121.797 120.500 0.056 0.000 2.698 286 R HA 0.942 5.281 4.340 -0.000 0.000 0.275 286 R C -0.839 175.545 176.300 0.140 0.000 1.001 286 R CA -0.171 55.976 56.100 0.077 0.000 0.896 286 R CB 2.379 32.711 30.300 0.053 0.000 1.218 286 R HN 1.354 nan 8.270 nan 0.000 0.462 287 A N 1.330 124.246 122.820 0.160 0.000 2.599 287 A HA 0.694 5.014 4.320 -0.000 0.000 0.290 287 A C -2.252 175.495 177.584 0.271 0.000 1.101 287 A CA -0.565 51.607 52.037 0.225 0.000 0.674 287 A CB 1.826 20.965 19.000 0.231 0.000 1.277 287 A HN 0.644 nan 8.150 nan 0.000 0.419 288 Y N -0.307 120.072 120.300 0.132 0.000 2.482 288 Y HA 0.663 5.213 4.550 -0.000 0.000 0.334 288 Y C -0.589 175.392 175.900 0.136 0.000 1.091 288 Y CA 0.079 58.246 58.100 0.112 0.000 1.027 288 Y CB 1.975 40.481 38.460 0.077 0.000 1.306 288 Y HN 1.037 nan 8.280 nan 0.000 0.446 289 T N 5.249 119.389 114.554 -0.690 0.000 2.907 289 T HA 0.649 4.999 4.350 -0.000 0.000 0.292 289 T C -2.415 171.881 174.700 -0.674 0.000 1.043 289 T CA -0.333 61.473 62.100 -0.491 0.000 1.003 289 T CB 1.009 69.771 68.868 -0.177 0.000 1.084 289 T HN 0.608 nan 8.240 nan 0.000 0.483 290 Y N 1.600 121.627 120.300 -0.455 0.000 2.482 290 Y HA 0.609 5.159 4.550 -0.000 0.000 0.334 290 Y C -1.372 174.414 175.900 -0.189 0.000 1.091 290 Y CA -0.523 57.409 58.100 -0.281 0.000 1.027 290 Y CB 1.914 40.292 38.460 -0.137 0.000 1.306 290 Y HN 0.688 nan 8.280 nan 0.000 0.446 291 S N 4.028 119.081 115.700 -1.078 0.000 2.548 291 S HA 0.179 4.649 4.470 -0.000 0.000 0.276 291 S C -1.835 172.265 174.600 -0.834 0.000 1.129 291 S CA -0.915 56.829 58.200 -0.761 0.000 0.931 291 S CB 1.558 64.497 63.200 -0.434 0.000 1.068 291 S HN 0.711 nan 8.310 nan 0.000 0.480 292 D N 3.778 123.965 120.400 -0.356 0.000 2.426 292 D HA 0.072 4.712 4.640 -0.000 0.000 0.261 292 D C -0.942 175.336 176.300 -0.035 0.000 1.245 292 D CA -1.462 52.487 54.000 -0.086 0.000 0.917 292 D CB 0.875 41.745 40.800 0.116 0.000 1.123 292 D HN 0.141 nan 8.370 nan 0.000 0.508 293 P HA -0.133 nan 4.420 nan 0.000 0.223 293 P C 0.339 177.651 177.300 0.021 0.000 1.144 293 P CA 0.714 63.805 63.100 -0.015 0.000 0.783 293 P CB 0.412 32.114 31.700 0.002 0.000 0.771 294 N N -0.359 118.364 118.700 0.039 0.000 2.280 294 N HA 0.000 4.740 4.740 -0.000 0.000 0.192 294 N C 0.210 175.736 175.510 0.027 0.000 1.109 294 N CA 0.261 53.330 53.050 0.032 0.000 0.855 294 N CB 0.027 38.537 38.487 0.038 0.000 0.974 294 N HN 0.185 nan 8.380 nan 0.000 0.482 295 D N 1.523 121.954 120.400 0.052 0.000 2.313 295 D HA 0.009 4.648 4.640 -0.000 0.000 0.239 295 D C 1.177 177.422 176.300 -0.092 0.000 1.142 295 D CA -0.185 53.824 54.000 0.015 0.000 0.847 295 D CB 1.277 42.171 40.800 0.156 0.000 1.082 295 D HN 0.287 nan 8.370 nan 0.000 0.480 296 E N 3.462 123.581 120.200 -0.135 0.000 2.267 296 E HA -0.224 4.126 4.350 -0.000 0.000 0.197 296 E C 1.198 177.634 176.600 -0.273 0.000 0.998 296 E CA 0.810 57.117 56.400 -0.157 0.000 0.830 296 E CB 0.021 29.646 29.700 -0.125 0.000 0.751 296 E HN 0.390 nan 8.360 nan 0.000 0.491 297 R N -0.235 119.950 120.500 -0.525 0.000 2.148 297 R HA -0.044 4.296 4.340 -0.000 0.000 0.227 297 R C 0.556 176.402 176.300 -0.757 0.000 1.103 297 R CA 1.190 56.808 56.100 -0.803 0.000 0.983 297 R CB -0.082 29.418 30.300 -1.332 0.000 0.874 297 R HN 0.254 nan 8.270 nan 0.000 0.451 298 F N -0.885 119.048 119.950 -0.029 0.000 2.772 298 F HA 0.186 4.713 4.527 -0.000 0.000 0.302 298 F C 1.378 177.150 175.800 -0.046 0.000 1.136 298 F CA -0.640 57.345 58.000 -0.025 0.000 1.322 298 F CB 0.088 39.069 39.000 -0.031 0.000 0.967 298 F HN -0.286 nan 8.300 nan 0.000 0.513 299 V N -0.032 119.901 119.914 0.031 0.000 2.407 299 V HA -0.226 3.894 4.120 -0.000 0.000 0.248 299 V C 1.837 177.940 176.094 0.016 0.000 1.055 299 V CA 2.119 64.426 62.300 0.012 0.000 1.049 299 V CB -0.286 31.525 31.823 -0.019 0.000 0.662 299 V HN 0.429 nan 8.190 nan 0.000 0.455 300 E N -0.686 119.528 120.200 0.024 0.000 2.364 300 E HA 0.155 4.505 4.350 -0.000 0.000 0.203 300 E C 0.382 176.992 176.600 0.017 0.000 0.888 300 E CA 0.337 56.744 56.400 0.012 0.000 0.989 300 E CB 1.237 30.941 29.700 0.007 0.000 0.985 300 E HN 0.555 nan 8.360 nan 0.000 0.499 301 V N 0.456 120.417 119.914 0.078 0.000 2.815 301 V HA 0.354 4.474 4.120 -0.000 0.000 0.314 301 V C -0.213 175.957 176.094 0.127 0.000 1.064 301 V CA -1.202 61.149 62.300 0.085 0.000 0.952 301 V CB 1.932 33.848 31.823 0.156 0.000 1.020 301 V HN 0.063 nan 8.190 nan 0.000 0.439 302 E N 2.020 122.226 120.200 0.011 0.000 2.373 302 E HA 0.076 4.426 4.350 -0.000 0.000 0.267 302 E C -0.166 176.352 176.600 -0.136 0.000 1.032 302 E CA 0.180 56.535 56.400 -0.075 0.000 0.889 302 E CB 1.686 31.329 29.700 -0.096 0.000 0.984 302 E HN 0.878 nan 8.360 nan 0.000 0.425 303 D N 3.413 123.537 120.400 -0.460 0.000 2.255 303 D HA -0.036 4.604 4.640 -0.000 0.000 0.224 303 D C -0.102 175.962 176.300 -0.393 0.000 0.997 303 D CA 0.892 54.421 54.000 -0.784 0.000 0.906 303 D CB 0.380 40.163 40.800 -1.696 0.000 1.047 303 D HN 0.413 nan 8.370 nan 0.000 0.458 304 R N -0.139 120.185 120.500 -0.294 0.000 2.562 304 R HA 0.646 4.986 4.340 -0.000 0.000 0.298 304 R C -0.894 175.376 176.300 -0.050 0.000 0.961 304 R CA -0.638 55.391 56.100 -0.118 0.000 0.881 304 R CB 2.449 32.719 30.300 -0.049 0.000 1.159 304 R HN 0.230 nan 8.270 nan 0.000 0.450 305 I N 3.350 123.951 120.570 0.052 0.000 2.722 305 I HA 0.469 4.639 4.170 -0.000 0.000 0.295 305 I C -1.499 174.775 176.117 0.261 0.000 1.161 305 I CA -0.829 60.555 61.300 0.140 0.000 1.032 305 I CB 1.826 39.937 38.000 0.184 0.000 1.244 305 I HN 0.585 nan 8.210 nan 0.000 0.421 306 I N 6.693 127.407 120.570 0.240 0.000 2.436 306 I HA 0.432 4.602 4.170 -0.000 0.000 0.289 306 I C -1.507 174.764 176.117 0.255 0.000 1.010 306 I CA -0.432 60.946 61.300 0.130 0.000 1.098 306 I CB 1.529 39.579 38.000 0.083 0.000 1.266 306 I HN 0.615 nan 8.210 nan 0.000 0.434 307 W N 6.134 127.463 121.300 0.048 0.000 2.819 307 W HA 0.654 5.314 4.660 0.000 0.000 0.337 307 W C -1.292 175.253 176.519 0.043 0.000 1.077 307 W CA -0.747 56.616 57.345 0.030 0.000 1.226 307 W CB 0.833 30.283 29.460 -0.016 0.000 1.419 307 W HN 0.339 nan 8.180 nan 0.000 0.502 308 Q N 4.481 124.374 119.800 0.154 0.000 2.309 308 Q HA 0.627 4.967 4.340 -0.000 0.000 0.264 308 Q C -1.306 174.761 176.000 0.112 0.000 1.008 308 Q CA -0.531 55.323 55.803 0.085 0.000 0.853 308 Q CB 1.955 30.723 28.738 0.050 0.000 1.314 308 Q HN 0.931 nan 8.270 nan 0.000 0.448 309 M N 2.506 122.165 119.600 0.099 0.000 2.550 309 M HA 0.545 5.025 4.480 -0.000 0.000 0.292 309 M C -0.740 175.553 176.300 -0.013 0.000 1.221 309 M CA -0.789 54.510 55.300 -0.002 0.000 0.873 309 M CB 3.246 35.823 32.600 -0.038 0.000 1.727 309 M HN 0.517 nan 8.290 nan 0.000 0.459 310 R N 1.000 121.389 120.500 -0.185 0.000 2.670 310 R HA 0.785 5.125 4.340 -0.000 0.000 0.289 310 R C -1.985 174.122 176.300 -0.321 0.000 0.965 310 R CA -0.321 55.728 56.100 -0.084 0.000 0.899 310 R CB 1.597 31.864 30.300 -0.056 0.000 1.173 310 R HN 0.542 nan 8.270 nan 0.000 0.456 311 F N 1.534 121.451 119.950 -0.055 0.000 2.541 311 F HA 0.423 4.950 4.527 -0.000 0.000 0.331 311 F C 1.397 177.165 175.800 -0.054 0.000 1.057 311 F CA -1.077 56.885 58.000 -0.063 0.000 0.975 311 F CB 1.183 40.141 39.000 -0.069 0.000 1.246 311 F HN 0.496 nan 8.300 nan 0.000 0.484 312 R N 0.762 121.329 120.500 0.111 0.000 2.120 312 R HA -0.133 4.207 4.340 -0.000 0.000 0.234 312 R C 1.973 178.307 176.300 0.057 0.000 1.123 312 R CA 1.953 58.084 56.100 0.050 0.000 0.975 312 R CB -0.802 29.518 30.300 0.033 0.000 0.866 312 R HN 0.691 nan 8.270 nan 0.000 0.446 313 S N -1.830 113.918 115.700 0.080 0.000 2.474 313 S HA 0.085 4.555 4.470 -0.000 0.000 0.235 313 S C 1.496 176.115 174.600 0.032 0.000 0.997 313 S CA 0.839 59.060 58.200 0.036 0.000 0.949 313 S CB -0.083 63.119 63.200 0.004 0.000 0.766 313 S HN 0.592 nan 8.310 nan 0.000 0.517 314 G N 0.415 109.252 108.800 0.060 0.000 2.195 314 G HA2 -0.024 3.936 3.960 -0.000 0.000 0.224 314 G HA3 -0.024 3.936 3.960 -0.000 0.000 0.224 314 G C 0.258 175.192 174.900 0.056 0.000 0.990 314 G CA -0.088 45.039 45.100 0.045 0.000 0.639 314 G HN 1.237 nan 8.290 nan 0.000 0.514 315 A N 0.128 122.987 122.820 0.064 0.000 2.425 315 A HA 0.741 5.061 4.320 -0.000 0.000 0.242 315 A C 0.415 178.089 177.584 0.150 0.000 1.077 315 A CA 0.480 52.533 52.037 0.027 0.000 0.781 315 A CB 0.348 19.272 19.000 -0.127 0.000 1.020 315 A HN 0.959 nan 8.150 nan 0.000 0.494 316 L N 0.717 121.996 121.223 0.093 0.000 2.309 316 L HA 0.744 5.084 4.340 -0.000 0.000 0.261 316 L C 0.184 177.124 176.870 0.117 0.000 1.021 316 L CA -0.569 54.362 54.840 0.153 0.000 0.823 316 L CB 2.431 44.544 42.059 0.091 0.000 1.366 316 L HN 0.906 nan 8.230 nan 0.000 0.423 317 S N -0.838 114.959 115.700 0.162 0.000 2.550 317 S HA 0.704 5.174 4.470 -0.000 0.000 0.270 317 S C -1.366 173.277 174.600 0.071 0.000 1.145 317 S CA -0.866 57.378 58.200 0.072 0.000 0.852 317 S CB 1.801 65.066 63.200 0.107 0.000 1.119 317 S HN 0.813 nan 8.310 nan 0.000 0.465 318 H N -0.882 118.102 119.070 -0.144 0.000 2.877 318 H HA 0.858 5.414 4.556 -0.000 0.000 0.347 318 H C -0.241 174.840 175.328 -0.412 0.000 1.042 318 H CA -0.750 55.147 56.048 -0.252 0.000 1.276 318 H CB 1.298 30.960 29.762 -0.167 0.000 1.681 318 H HN 1.012 nan 8.280 nan 0.000 0.521 319 G N 0.842 109.176 108.800 -0.777 0.000 2.695 319 G HA2 0.783 4.743 3.960 -0.000 0.000 0.290 319 G HA3 0.783 4.743 3.960 -0.000 0.000 0.290 319 G C -1.668 172.389 174.900 -1.406 0.000 1.410 319 G CA -0.688 43.786 45.100 -1.043 0.000 0.844 319 G HN 1.037 nan 8.290 nan 0.000 0.478 320 A N -0.382 121.878 122.820 -0.933 0.000 2.606 320 A HA 0.924 5.244 4.320 -0.000 0.000 0.293 320 A C -0.345 177.233 177.584 -0.010 0.000 1.082 320 A CA 0.054 51.811 52.037 -0.466 0.000 0.685 320 A CB 1.516 20.408 19.000 -0.181 0.000 1.284 320 A HN 2.091 nan 8.150 nan 0.000 0.408 321 S N -0.141 115.695 115.700 0.226 0.000 2.548 321 S HA 0.885 5.355 4.470 -0.000 0.000 0.286 321 S C -0.538 174.084 174.600 0.037 0.000 1.098 321 S CA -0.292 58.013 58.200 0.176 0.000 0.930 321 S CB 1.678 65.011 63.200 0.222 0.000 1.070 321 S HN 1.975 nan 8.310 nan 0.000 0.480 322 S N 0.601 116.299 115.700 -0.004 0.000 2.546 322 S HA 0.577 5.047 4.470 -0.000 0.000 0.272 322 S C -1.234 173.405 174.600 0.065 0.000 1.140 322 S CA -0.523 57.666 58.200 -0.019 0.000 0.920 322 S CB 0.964 64.178 63.200 0.024 0.000 1.083 322 S HN 0.691 nan 8.310 nan 0.000 0.476 323 Y N 2.483 122.790 120.300 0.011 0.000 2.462 323 Y HA 0.242 4.792 4.550 -0.000 0.000 0.261 323 Y C 2.166 178.159 175.900 0.155 0.000 1.146 323 Y CA 0.401 58.564 58.100 0.105 0.000 1.283 323 Y CB 0.319 38.923 38.460 0.240 0.000 1.090 323 Y HN 0.768 nan 8.280 nan 0.000 0.526 324 S N -1.923 113.919 115.700 0.236 0.000 2.578 324 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 324 S C 0.528 175.204 174.600 0.125 0.000 0.994 324 S CA -0.098 58.225 58.200 0.204 0.000 0.956 324 S CB -0.369 62.941 63.200 0.182 0.000 0.870 324 S HN 0.170 nan 8.310 nan 0.000 0.494 325 T N -0.357 114.259 114.554 0.104 0.000 2.916 325 T HA 0.615 4.965 4.350 -0.000 0.000 0.292 325 T C -0.079 174.658 174.700 0.061 0.000 1.055 325 T CA -0.622 61.519 62.100 0.070 0.000 1.009 325 T CB 1.252 70.151 68.868 0.052 0.000 1.118 325 T HN 0.091 nan 8.240 nan 0.000 0.497 326 T N 1.815 116.393 114.554 0.041 0.000 2.734 326 T HA 0.220 4.570 4.350 -0.000 0.000 0.314 326 T C 0.464 175.173 174.700 0.016 0.000 1.057 326 T CA -0.515 61.601 62.100 0.027 0.000 1.047 326 T CB -0.190 68.688 68.868 0.018 0.000 0.991 326 T HN 0.805 nan 8.240 nan 0.000 0.540 327 T N 3.210 117.765 114.554 0.001 0.000 2.656 327 T HA 0.122 4.472 4.350 -0.000 0.000 0.258 327 T C 0.113 174.796 174.700 -0.028 0.000 1.020 327 T CA 0.491 62.578 62.100 -0.022 0.000 1.191 327 T CB -0.518 68.329 68.868 -0.035 0.000 1.004 327 T HN 0.656 nan 8.240 nan 0.000 0.498 328 T N 2.844 117.377 114.554 -0.036 0.000 2.991 328 T HA 0.511 4.861 4.350 -0.000 0.000 0.303 328 T C -0.420 174.238 174.700 -0.070 0.000 1.015 328 T CA -0.726 61.350 62.100 -0.040 0.000 1.007 328 T CB 1.760 70.622 68.868 -0.011 0.000 1.034 328 T HN 0.414 nan 8.240 nan 0.000 0.446 329 S N 2.775 118.406 115.700 -0.115 0.000 2.385 329 S HA 0.490 4.960 4.470 -0.000 0.000 0.191 329 S C -0.889 173.549 174.600 -0.270 0.000 1.196 329 S CA -0.729 57.344 58.200 -0.211 0.000 1.178 329 S CB 0.135 63.177 63.200 -0.264 0.000 1.258 329 S HN 0.704 nan 8.310 nan 0.000 0.430 330 R N 3.484 123.870 120.500 -0.191 0.000 2.538 330 R HA 0.633 4.973 4.340 -0.000 0.000 0.292 330 R C -1.918 174.455 176.300 0.122 0.000 1.008 330 R CA -0.418 55.611 56.100 -0.118 0.000 0.896 330 R CB 0.702 30.980 30.300 -0.037 0.000 1.187 330 R HN 0.348 nan 8.270 nan 0.000 0.440 331 F N 1.096 121.023 119.950 -0.038 0.000 2.532 331 F HA 0.542 5.069 4.527 -0.000 0.000 0.321 331 F C 0.140 175.900 175.800 -0.066 0.000 1.089 331 F CA -1.159 56.805 58.000 -0.060 0.000 0.926 331 F CB 2.333 41.308 39.000 -0.042 0.000 1.168 331 F HN 0.398 nan 8.300 nan 0.000 0.459 332 S N 1.883 117.640 115.700 0.094 0.000 2.594 332 S HA 0.763 5.233 4.470 -0.000 0.000 0.296 332 S C -1.723 172.853 174.600 -0.040 0.000 1.124 332 S CA -0.435 57.773 58.200 0.014 0.000 1.011 332 S CB 1.131 64.319 63.200 -0.021 0.000 1.016 332 S HN 0.322 nan 8.310 nan 0.000 0.485 333 V N 5.985 125.880 119.914 -0.031 0.000 2.376 333 V HA 0.443 4.563 4.120 -0.000 0.000 0.287 333 V C -0.367 175.697 176.094 -0.050 0.000 1.015 333 V CA -0.624 61.636 62.300 -0.067 0.000 0.834 333 V CB 1.316 33.097 31.823 -0.069 0.000 1.001 333 V HN 0.876 nan 8.190 nan 0.000 0.428 334 Q N 2.784 122.550 119.800 -0.056 0.000 2.278 334 Q HA 0.662 5.002 4.340 -0.000 0.000 0.257 334 Q C 0.391 176.365 176.000 -0.044 0.000 0.928 334 Q CA -0.201 55.580 55.803 -0.037 0.000 0.932 334 Q CB 2.304 31.027 28.738 -0.025 0.000 1.221 334 Q HN 0.892 nan 8.270 nan 0.000 0.434 335 G N 0.877 109.656 108.800 -0.035 0.000 2.788 335 G HA2 0.259 4.219 3.960 -0.000 0.000 0.293 335 G HA3 0.259 4.219 3.960 -0.000 0.000 0.293 335 G C -0.292 174.593 174.900 -0.024 0.000 1.305 335 G CA -0.692 44.387 45.100 -0.036 0.000 1.005 335 G HN 0.721 nan 8.290 nan 0.000 0.496 336 D N -1.433 118.954 120.400 -0.023 0.000 2.328 336 D HA 0.071 4.711 4.640 -0.000 0.000 0.226 336 D C 1.231 177.523 176.300 -0.013 0.000 1.066 336 D CA 0.427 54.418 54.000 -0.016 0.000 0.861 336 D CB 0.618 41.409 40.800 -0.015 0.000 0.912 336 D HN 0.400 nan 8.370 nan 0.000 0.521 337 K N -0.586 119.806 120.400 -0.015 0.000 2.367 337 K HA 0.514 4.834 4.320 -0.000 0.000 0.198 337 K C 0.500 177.095 176.600 -0.009 0.000 1.132 337 K CA 0.525 56.805 56.287 -0.013 0.000 0.941 337 K CB 1.112 33.602 32.500 -0.017 0.000 1.052 337 K HN 0.144 nan 8.250 nan 0.000 0.507 338 A N 0.392 123.206 122.820 -0.010 0.000 2.557 338 A HA 0.633 4.953 4.320 -0.000 0.000 0.292 338 A C -1.650 175.930 177.584 -0.007 0.000 1.139 338 A CA -0.620 51.414 52.037 -0.005 0.000 0.665 338 A CB 1.479 20.475 19.000 -0.006 0.000 1.285 338 A HN -0.119 nan 8.150 nan 0.000 0.433 339 V N 0.580 120.493 119.914 -0.000 0.000 2.588 339 V HA 0.571 4.691 4.120 -0.000 0.000 0.304 339 V C -0.971 175.124 176.094 0.003 0.000 1.042 339 V CA -0.439 61.859 62.300 -0.003 0.000 0.877 339 V CB 1.413 33.237 31.823 0.001 0.000 0.996 339 V HN 0.920 nan 8.190 nan 0.000 0.425 340 L N 5.749 126.973 121.223 0.001 0.000 2.295 340 L HA 0.746 5.086 4.340 -0.000 0.000 0.285 340 L C -0.926 175.957 176.870 0.022 0.000 1.035 340 L CA -0.182 54.666 54.840 0.013 0.000 0.806 340 L CB 1.345 43.413 42.059 0.015 0.000 1.214 340 L HN 0.646 nan 8.230 nan 0.000 0.426 341 L N 6.137 127.375 121.223 0.025 0.000 2.343 341 L HA 0.607 4.947 4.340 -0.000 0.000 0.278 341 L C -1.086 175.799 176.870 0.025 0.000 0.996 341 L CA -0.252 54.603 54.840 0.026 0.000 0.831 341 L CB 1.450 43.517 42.059 0.013 0.000 1.232 341 L HN 0.697 nan 8.230 nan 0.000 0.413 342 M N 4.991 124.611 119.600 0.034 0.000 2.066 342 M HA 0.435 4.915 4.480 -0.000 0.000 0.340 342 M C -1.222 175.031 176.300 -0.079 0.000 1.053 342 M CA -0.257 55.040 55.300 -0.006 0.000 0.983 342 M CB 1.229 33.848 32.600 0.032 0.000 1.520 342 M HN 0.503 nan 8.290 nan 0.000 0.428 343 D N 5.091 125.448 120.400 -0.071 0.000 2.369 343 D HA 0.339 4.979 4.640 -0.000 0.000 0.212 343 D C -2.847 173.417 176.300 -0.059 0.000 1.326 343 D CA -1.073 52.876 54.000 -0.085 0.000 0.933 343 D CB 2.095 42.863 40.800 -0.053 0.000 1.516 343 D HN 0.130 nan 8.370 nan 0.000 0.557 344 P HA 0.294 nan 4.420 nan 0.000 0.268 344 P C -0.093 177.108 177.300 -0.165 0.000 1.204 344 P CA -0.166 62.864 63.100 -0.117 0.000 0.768 344 P CB 1.358 33.008 31.700 -0.082 0.000 0.842 345 A N 2.768 125.403 122.820 -0.308 0.000 1.887 345 A HA 0.030 4.350 4.320 -0.000 0.000 0.212 345 A C 1.285 178.675 177.584 -0.323 0.000 1.198 345 A CA 1.677 53.446 52.037 -0.447 0.000 0.628 345 A CB -0.827 17.485 19.000 -1.145 0.000 0.847 345 A HN 0.536 nan 8.150 nan 0.000 0.449 346 T N -2.428 111.925 114.554 -0.335 0.000 3.448 346 T HA 0.506 4.856 4.350 -0.000 0.000 0.271 346 T C 0.561 175.154 174.700 -0.178 0.000 1.002 346 T CA 0.267 62.266 62.100 -0.168 0.000 0.995 346 T CB -0.035 68.755 68.868 -0.131 0.000 1.153 346 T HN 0.488 nan 8.240 nan 0.000 0.510 347 G N 0.154 108.867 108.800 -0.144 0.000 2.606 347 G HA2 0.370 4.330 3.960 -0.000 0.000 0.252 347 G HA3 0.370 4.330 3.960 -0.000 0.000 0.252 347 G C 0.249 175.130 174.900 -0.031 0.000 1.206 347 G CA -0.504 44.515 45.100 -0.136 0.000 0.861 347 G HN 0.271 nan 8.290 nan 0.000 0.561 348 Y N -0.344 119.837 120.300 -0.198 0.000 2.352 348 Y HA 0.091 4.641 4.550 -0.000 0.000 0.292 348 Y C 0.460 176.028 175.900 -0.553 0.000 1.136 348 Y CA 0.141 58.039 58.100 -0.337 0.000 1.227 348 Y CB -0.466 37.616 38.460 -0.631 0.000 0.991 348 Y HN 0.439 nan 8.280 nan 0.000 0.545 349 Y N -2.741 117.724 120.300 0.274 0.000 2.689 349 Y HA 0.345 4.895 4.550 -0.000 0.000 0.333 349 Y C 0.370 176.319 175.900 0.082 0.000 1.190 349 Y CA -2.389 55.812 58.100 0.169 0.000 1.063 349 Y CB 0.264 38.822 38.460 0.164 0.000 1.294 349 Y HN -0.326 nan 8.280 nan 0.000 0.466 350 Q N 0.042 119.988 119.800 0.244 0.000 2.435 350 Q HA -0.230 4.110 4.340 -0.000 0.000 0.286 350 Q C -0.946 175.092 176.000 0.063 0.000 1.229 350 Q CA 0.471 56.348 55.803 0.124 0.000 0.884 350 Q CB -1.509 27.298 28.738 0.115 0.000 1.245 350 Q HN 0.685 nan 8.270 nan 0.000 0.488 351 N N 0.642 119.372 118.700 0.050 0.000 2.453 351 N HA 0.409 5.149 4.740 -0.000 0.000 0.253 351 N C -0.094 175.422 175.510 0.009 0.000 1.252 351 N CA -0.069 52.986 53.050 0.009 0.000 0.917 351 N CB 0.671 39.161 38.487 0.005 0.000 1.117 351 N HN 0.278 nan 8.380 nan 0.000 0.442 352 L N 2.415 123.633 121.223 -0.007 0.000 2.470 352 L HA 0.570 4.910 4.340 -0.000 0.000 0.268 352 L C -0.953 175.915 176.870 -0.003 0.000 0.964 352 L CA -0.641 54.199 54.840 -0.001 0.000 0.839 352 L CB 1.238 43.295 42.059 -0.003 0.000 1.276 352 L HN 0.539 nan 8.230 nan 0.000 0.403 353 I N 0.848 121.423 120.570 0.009 0.000 2.740 353 I HA 0.900 5.070 4.170 -0.000 0.000 0.303 353 I C -0.787 175.339 176.117 0.016 0.000 1.044 353 I CA -0.534 60.775 61.300 0.015 0.000 1.064 353 I CB 2.259 40.275 38.000 0.027 0.000 1.249 353 I HN 0.625 nan 8.210 nan 0.000 0.433 354 S N 3.454 119.165 115.700 0.018 0.000 2.572 354 S HA 0.601 5.071 4.470 -0.000 0.000 0.274 354 S C -1.153 173.459 174.600 0.020 0.000 1.150 354 S CA -0.477 57.734 58.200 0.018 0.000 0.944 354 S CB 1.788 64.997 63.200 0.016 0.000 1.071 354 S HN 0.543 nan 8.310 nan 0.000 0.479 355 V N 5.675 125.601 119.914 0.020 0.000 2.350 355 V HA 0.455 4.575 4.120 -0.000 0.000 0.276 355 V C -0.168 175.942 176.094 0.027 0.000 1.028 355 V CA -0.394 61.916 62.300 0.017 0.000 0.860 355 V CB 1.135 32.963 31.823 0.009 0.000 0.990 355 V HN 0.853 nan 8.190 nan 0.000 0.453 356 Q N 3.163 122.979 119.800 0.027 0.000 2.312 356 Q HA 0.747 5.087 4.340 -0.000 0.000 0.263 356 Q C -0.234 175.792 176.000 0.043 0.000 0.995 356 Q CA -0.610 55.217 55.803 0.040 0.000 0.853 356 Q CB 2.532 31.287 28.738 0.029 0.000 1.300 356 Q HN 0.899 nan 8.270 nan 0.000 0.448 357 T N -1.692 112.907 114.554 0.075 0.000 2.864 357 T HA 0.506 4.856 4.350 -0.000 0.000 0.299 357 T C -2.834 171.931 174.700 0.108 0.000 1.166 357 T CA -2.418 59.732 62.100 0.083 0.000 1.007 357 T CB 1.307 70.227 68.868 0.087 0.000 1.219 357 T HN 0.161 nan 8.240 nan 0.000 0.506 358 P HA 0.301 nan 4.420 nan 0.000 0.258 358 P C 1.100 178.414 177.300 0.023 0.000 1.187 358 P CA 1.558 64.685 63.100 0.045 0.000 0.767 358 P CB -0.153 31.568 31.700 0.035 0.000 0.770 359 G N 1.952 110.703 108.800 -0.082 0.000 2.157 359 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.248 359 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.248 359 G C -0.132 174.418 174.900 -0.583 0.000 0.979 359 G CA -0.238 44.684 45.100 -0.298 0.000 0.650 359 G HN 0.680 nan 8.290 nan 0.000 0.529 360 H N -0.746 118.323 119.070 -0.000 0.000 2.930 360 H HA 0.728 5.284 4.556 -0.000 0.000 0.371 360 H C -0.114 175.215 175.328 0.000 0.000 1.169 360 H CA 0.027 56.075 56.048 0.000 0.000 1.157 360 H CB 2.182 31.944 29.762 0.001 0.000 1.789 360 H HN 0.864 nan 8.280 nan 0.000 0.547 361 A N 2.581 125.476 122.820 0.124 0.000 2.679 361 A HA 0.330 4.650 4.320 -0.000 0.000 0.288 361 A C -1.184 176.437 177.584 0.061 0.000 1.160 361 A CA -0.917 51.161 52.037 0.068 0.000 0.763 361 A CB 0.193 19.215 19.000 0.036 0.000 1.270 361 A HN 0.648 nan 8.150 nan 0.000 0.417 362 N N 2.714 121.446 118.700 0.053 0.000 2.500 362 N HA 0.232 4.972 4.740 -0.000 0.000 0.236 362 N C -0.439 175.087 175.510 0.026 0.000 1.022 362 N CA 0.049 53.121 53.050 0.037 0.000 0.935 362 N CB 1.131 39.632 38.487 0.024 0.000 1.147 362 N HN 0.733 nan 8.380 nan 0.000 0.512 363 Q N 0.571 120.385 119.800 0.024 0.000 2.230 363 Q HA 0.533 4.873 4.340 -0.000 0.000 0.248 363 Q C -0.430 175.580 176.000 0.017 0.000 0.915 363 Q CA -0.336 55.478 55.803 0.018 0.000 0.900 363 Q CB 1.390 30.137 28.738 0.015 0.000 1.229 363 Q HN 0.317 nan 8.270 nan 0.000 0.439 364 S N 2.702 118.412 115.700 0.016 0.000 2.541 364 S HA 0.778 5.248 4.470 -0.000 0.000 0.280 364 S C -0.701 173.909 174.600 0.016 0.000 1.112 364 S CA -0.810 57.400 58.200 0.017 0.000 0.925 364 S CB 1.470 64.681 63.200 0.018 0.000 1.067 364 S HN 0.635 nan 8.310 nan 0.000 0.479 365 M N 0.450 120.060 119.600 0.016 0.000 2.880 365 M HA 0.578 5.058 4.480 -0.000 0.000 0.269 365 M C -1.775 174.536 176.300 0.019 0.000 1.248 365 M CA -0.905 54.406 55.300 0.017 0.000 0.821 365 M CB 0.667 33.274 32.600 0.012 0.000 1.650 365 M HN 0.400 nan 8.290 nan 0.000 0.479 366 M N 1.988 121.602 119.600 0.024 0.000 2.239 366 M HA 0.356 4.836 4.480 -0.000 0.000 0.348 366 M C -2.092 174.215 176.300 0.011 0.000 1.239 366 M CA -1.147 54.168 55.300 0.026 0.000 1.114 366 M CB -1.015 31.608 32.600 0.038 0.000 1.641 366 M HN 0.443 nan 8.290 nan 0.000 0.453 367 P HA -0.009 nan 4.420 nan 0.000 0.270 367 P C 0.541 177.816 177.300 -0.041 0.000 1.227 367 P CA -0.122 62.982 63.100 0.007 0.000 0.788 367 P CB 0.370 32.096 31.700 0.043 0.000 0.926 368 Q N 0.134 119.864 119.800 -0.117 0.000 2.408 368 Q HA 0.061 4.401 4.340 -0.000 0.000 0.205 368 Q C 0.409 176.120 176.000 -0.481 0.000 0.919 368 Q CA 1.447 57.057 55.803 -0.322 0.000 0.932 368 Q CB -0.112 28.339 28.738 -0.480 0.000 1.058 368 Q HN 0.430 nan 8.270 nan 0.000 0.517 369 F N 0.953 120.919 119.950 0.027 0.000 2.784 369 F HA 0.371 4.898 4.527 -0.000 0.000 0.316 369 F C 1.049 176.868 175.800 0.032 0.000 1.026 369 F CA -0.724 57.292 58.000 0.027 0.000 1.188 369 F CB 0.657 39.672 39.000 0.026 0.000 0.999 369 F HN -0.027 nan 8.300 nan 0.000 0.605 370 I N -1.389 119.302 120.570 0.202 0.000 2.707 370 I HA 0.544 4.714 4.170 -0.000 0.000 0.309 370 I C -0.424 175.747 176.117 0.090 0.000 1.001 370 I CA -0.929 60.452 61.300 0.135 0.000 1.129 370 I CB 2.356 40.427 38.000 0.118 0.000 1.308 370 I HN 0.006 nan 8.210 nan 0.000 0.466 371 M N 5.814 125.461 119.600 0.078 0.000 1.986 371 M HA 0.367 4.847 4.480 -0.000 0.000 0.247 371 M C -2.158 174.175 176.300 0.056 0.000 0.851 371 M CA -1.789 53.549 55.300 0.064 0.000 0.785 371 M CB 1.319 33.958 32.600 0.065 0.000 1.554 371 M HN 0.461 nan 8.290 nan 0.000 0.361 372 P HA -0.002 nan 4.420 nan 0.000 0.221 372 P C -0.049 177.275 177.300 0.040 0.000 1.145 372 P CA 0.773 63.898 63.100 0.042 0.000 0.795 372 P CB 0.247 31.970 31.700 0.038 0.000 0.775 373 A N -0.759 122.086 122.820 0.043 0.000 2.515 373 A HA 0.393 4.713 4.320 -0.000 0.000 0.298 373 A C -0.628 176.985 177.584 0.049 0.000 1.059 373 A CA -0.749 51.315 52.037 0.044 0.000 0.698 373 A CB 0.599 19.623 19.000 0.041 0.000 1.289 373 A HN -0.042 nan 8.150 nan 0.000 0.404 374 N N 1.423 120.153 118.700 0.049 0.000 2.453 374 N HA 0.042 4.782 4.740 -0.000 0.000 0.253 374 N C 0.334 175.875 175.510 0.053 0.000 1.252 374 N CA -0.285 52.796 53.050 0.051 0.000 0.917 374 N CB 0.474 38.987 38.487 0.043 0.000 1.117 374 N HN 0.880 nan 8.380 nan 0.000 0.442 375 N N 1.398 120.139 118.700 0.068 0.000 2.381 375 N HA -0.138 4.602 4.740 -0.000 0.000 0.241 375 N C 0.842 176.346 175.510 -0.010 0.000 1.279 375 N CA -0.070 53.018 53.050 0.063 0.000 0.896 375 N CB 0.643 39.229 38.487 0.165 0.000 1.118 375 N HN 0.704 nan 8.380 nan 0.000 0.438 376 Q N 0.213 119.922 119.800 -0.151 0.000 2.181 376 Q HA -0.177 4.163 4.340 -0.000 0.000 0.205 376 Q C 1.089 176.940 176.000 -0.248 0.000 0.980 376 Q CA 1.479 57.148 55.803 -0.223 0.000 0.862 376 Q CB -0.444 28.076 28.738 -0.363 0.000 0.905 376 Q HN 0.653 nan 8.270 nan 0.000 0.429 377 F N 1.951 121.909 119.950 0.012 0.000 2.084 377 F HA -0.067 4.460 4.527 -0.000 0.000 0.296 377 F C 2.685 178.402 175.800 -0.139 0.000 1.111 377 F CA 1.277 59.238 58.000 -0.065 0.000 1.224 377 F CB -0.690 38.240 39.000 -0.118 0.000 0.991 377 F HN 0.002 nan 8.300 nan 0.000 0.471 378 S N 0.233 115.974 115.700 0.068 0.000 2.368 378 S HA -0.139 4.331 4.470 -0.000 0.000 0.224 378 S C 2.354 176.914 174.600 -0.067 0.000 1.029 378 S CA 1.004 59.177 58.200 -0.044 0.000 0.988 378 S CB -0.806 62.399 63.200 0.009 0.000 0.838 378 S HN 0.354 nan 8.310 nan 0.000 0.462 379 A N 1.349 124.149 122.820 -0.034 0.000 1.933 379 A HA -0.191 4.129 4.320 -0.000 0.000 0.218 379 A C 2.128 179.603 177.584 -0.183 0.000 1.175 379 A CA 1.658 53.672 52.037 -0.039 0.000 0.628 379 A CB -0.692 18.330 19.000 0.036 0.000 0.814 379 A HN 0.548 nan 8.150 nan 0.000 0.444 380 Q N -0.339 119.308 119.800 -0.255 0.000 2.050 380 Q HA -0.157 4.183 4.340 -0.000 0.000 0.202 380 Q C 2.061 177.860 176.000 -0.336 0.000 0.980 380 Q CA 1.651 57.151 55.803 -0.504 0.000 0.840 380 Q CB -0.245 28.353 28.738 -0.233 0.000 0.898 380 Q HN 0.690 nan 8.270 nan 0.000 0.424 381 L N 0.758 121.832 121.223 -0.248 0.000 2.012 381 L HA -0.232 4.107 4.340 -0.000 0.000 0.210 381 L C 2.161 179.000 176.870 -0.053 0.000 1.073 381 L CA 1.358 56.055 54.840 -0.239 0.000 0.748 381 L CB -0.491 41.262 42.059 -0.510 0.000 0.891 381 L HN 0.221 nan 8.230 nan 0.000 0.431 382 D N -1.432 118.930 120.400 -0.064 0.000 2.178 382 D HA -0.200 4.440 4.640 -0.000 0.000 0.202 382 D C 2.029 178.279 176.300 -0.083 0.000 0.974 382 D CA 0.884 54.883 54.000 -0.002 0.000 0.841 382 D CB -0.217 40.620 40.800 0.061 0.000 0.953 382 D HN 0.368 nan 8.370 nan 0.000 0.478 383 H N 0.307 119.242 119.070 -0.226 0.000 2.352 383 H HA -0.134 4.422 4.556 -0.000 0.000 0.299 383 H C 2.135 177.305 175.328 -0.262 0.000 1.097 383 H CA 0.972 56.869 56.048 -0.252 0.000 1.311 383 H CB -0.047 29.442 29.762 -0.455 0.000 1.377 383 H HN 0.104 nan 8.280 nan 0.000 0.504 384 L N 1.117 122.179 121.223 -0.268 0.000 2.027 384 L HA -0.027 4.313 4.340 -0.000 0.000 0.206 384 L C 2.737 179.156 176.870 -0.752 0.000 1.074 384 L CA 2.007 56.621 54.840 -0.377 0.000 0.745 384 L CB -1.218 40.734 42.059 -0.179 0.000 0.898 384 L HN 0.275 nan 8.230 nan 0.000 0.433 385 A N -0.552 121.683 122.820 -0.976 0.000 1.883 385 A HA -0.269 4.051 4.320 -0.000 0.000 0.217 385 A C 2.186 179.342 177.584 -0.713 0.000 1.186 385 A CA 2.087 53.274 52.037 -1.416 0.000 0.624 385 A CB -0.749 17.801 19.000 -0.750 0.000 0.822 385 A HN 0.625 nan 8.150 nan 0.000 0.444 386 E N -0.446 119.468 120.200 -0.478 0.000 2.072 386 E HA -0.064 4.286 4.350 -0.000 0.000 0.191 386 E C 2.333 178.718 176.600 -0.358 0.000 0.985 386 E CA 0.873 57.048 56.400 -0.375 0.000 0.801 386 E CB -0.305 29.232 29.700 -0.272 0.000 0.750 386 E HN 0.623 nan 8.360 nan 0.000 0.452 387 A N 0.897 123.456 122.820 -0.435 0.000 1.908 387 A HA -0.180 4.140 4.320 -0.000 0.000 0.218 387 A C 2.487 179.907 177.584 -0.273 0.000 1.181 387 A CA 1.379 53.203 52.037 -0.355 0.000 0.627 387 A CB -0.726 18.041 19.000 -0.387 0.000 0.818 387 A HN 0.119 nan 8.150 nan 0.000 0.445 388 V N 0.271 119.977 119.914 -0.346 0.000 2.244 388 V HA -0.272 3.848 4.120 -0.000 0.000 0.244 388 V C 2.437 178.445 176.094 -0.142 0.000 1.042 388 V CA 2.063 64.210 62.300 -0.256 0.000 1.006 388 V CB -0.759 30.871 31.823 -0.321 0.000 0.641 388 V HN 0.586 nan 8.190 nan 0.000 0.446 389 I N 0.791 121.262 120.570 -0.165 0.000 2.194 389 I HA -0.314 3.856 4.170 -0.000 0.000 0.246 389 I C 1.710 177.767 176.117 -0.100 0.000 1.093 389 I CA 2.257 63.491 61.300 -0.111 0.000 1.355 389 I CB -0.557 37.347 38.000 -0.159 0.000 1.046 389 I HN 0.454 nan 8.210 nan 0.000 0.413 390 N N 0.535 119.158 118.700 -0.128 0.000 2.280 390 N HA -0.008 4.732 4.740 -0.000 0.000 0.192 390 N C -0.037 175.429 175.510 -0.075 0.000 1.109 390 N CA -0.055 52.937 53.050 -0.097 0.000 0.855 390 N CB 0.154 38.575 38.487 -0.109 0.000 0.974 390 N HN 0.244 nan 8.380 nan 0.000 0.482 391 N N 1.495 120.151 118.700 -0.074 0.000 2.681 391 N HA -0.176 4.564 4.740 -0.000 0.000 0.259 391 N C -1.566 173.913 175.510 -0.052 0.000 1.066 391 N CA 0.784 53.805 53.050 -0.048 0.000 0.717 391 N CB -0.556 37.914 38.487 -0.027 0.000 0.885 391 N HN 0.071 nan 8.380 nan 0.000 0.547 392 K N 0.491 120.846 120.400 -0.075 0.000 2.482 392 K HA 0.606 4.926 4.320 -0.000 0.000 0.257 392 K C -2.635 173.928 176.600 -0.062 0.000 0.969 392 K CA -1.582 54.666 56.287 -0.064 0.000 0.842 392 K CB 1.675 34.127 32.500 -0.080 0.000 1.359 392 K HN 0.103 nan 8.250 nan 0.000 0.441 393 P HA 0.136 nan 4.420 nan 0.000 0.276 393 P C -0.109 177.204 177.300 0.022 0.000 1.244 393 P CA -0.520 62.582 63.100 0.004 0.000 0.801 393 P CB 0.722 32.432 31.700 0.018 0.000 1.006 394 V N -0.134 119.829 119.914 0.082 0.000 2.743 394 V HA 0.368 4.488 4.120 -0.000 0.000 0.301 394 V C 1.877 178.170 176.094 0.330 0.000 1.057 394 V CA -0.627 61.816 62.300 0.238 0.000 1.006 394 V CB 1.009 32.972 31.823 0.233 0.000 1.024 394 V HN 0.601 nan 8.190 nan 0.000 0.473 395 R N 1.596 122.416 120.500 0.533 0.000 2.189 395 R HA 0.025 4.365 4.340 -0.000 0.000 0.223 395 R C 0.611 177.040 176.300 0.214 0.000 1.092 395 R CA 1.318 57.556 56.100 0.229 0.000 0.989 395 R CB 0.067 30.402 30.300 0.058 0.000 0.876 395 R HN 0.817 nan 8.270 nan 0.000 0.457 396 S N 2.590 118.508 115.700 0.363 0.000 2.080 396 S HA 0.319 4.789 4.470 -0.000 0.000 0.162 396 S C -2.505 172.288 174.600 0.322 0.000 1.618 396 S CA -1.239 57.201 58.200 0.401 0.000 1.200 396 S CB 1.663 65.192 63.200 0.549 0.000 1.135 396 S HN 0.262 nan 8.310 nan 0.000 0.455 397 P HA 0.205 nan 4.420 nan 0.000 0.274 397 P C 1.201 178.630 177.300 0.215 0.000 1.256 397 P CA -0.249 62.975 63.100 0.207 0.000 0.795 397 P CB 0.608 32.403 31.700 0.158 0.000 1.038 398 G N 0.899 109.810 108.800 0.186 0.000 2.475 398 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.220 398 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.220 398 G C 1.249 176.245 174.900 0.161 0.000 1.125 398 G CA 0.754 45.958 45.100 0.173 0.000 0.755 398 G HN 0.469 nan 8.290 nan 0.000 0.565 399 E N 0.102 120.402 120.200 0.166 0.000 2.153 399 E HA -0.060 4.290 4.350 -0.000 0.000 0.194 399 E C 2.262 178.988 176.600 0.210 0.000 0.988 399 E CA 1.274 57.793 56.400 0.198 0.000 0.811 399 E CB -0.106 29.741 29.700 0.246 0.000 0.746 399 E HN 0.581 nan 8.360 nan 0.000 0.466 400 E N -0.049 120.291 120.200 0.232 0.000 2.072 400 E HA -0.068 4.282 4.350 -0.000 0.000 0.190 400 E C 2.100 178.785 176.600 0.142 0.000 0.982 400 E CA 1.513 58.022 56.400 0.182 0.000 0.803 400 E CB -0.694 29.134 29.700 0.214 0.000 0.755 400 E HN 0.204 nan 8.360 nan 0.000 0.453 401 G N 0.746 109.710 108.800 0.273 0.000 2.422 401 G HA2 -0.293 3.667 3.960 -0.000 0.000 0.218 401 G HA3 -0.293 3.667 3.960 -0.000 0.000 0.218 401 G C 1.681 176.663 174.900 0.136 0.000 1.146 401 G CA 0.990 46.275 45.100 0.308 0.000 0.769 401 G HN 0.388 nan 8.290 nan 0.000 0.547 402 M N -0.034 119.609 119.600 0.072 0.000 2.229 402 M HA -0.031 4.449 4.480 -0.000 0.000 0.264 402 M C 2.558 178.805 176.300 -0.088 0.000 1.063 402 M CA 1.937 57.236 55.300 -0.002 0.000 1.114 402 M CB -0.020 32.578 32.600 -0.003 0.000 1.387 402 M HN 0.312 nan 8.290 nan 0.000 0.420 403 Q N 0.890 120.582 119.800 -0.180 0.000 2.084 403 Q HA -0.210 4.130 4.340 -0.000 0.000 0.202 403 Q C 1.344 177.278 176.000 -0.109 0.000 0.978 403 Q CA 2.406 58.025 55.803 -0.306 0.000 0.844 403 Q CB -0.358 27.851 28.738 -0.881 0.000 0.898 403 Q HN 0.518 nan 8.270 nan 0.000 0.426 404 D N -0.855 119.506 120.400 -0.065 0.000 2.097 404 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 404 D C 1.919 178.198 176.300 -0.035 0.000 0.989 404 D CA 1.429 55.414 54.000 -0.024 0.000 0.827 404 D CB -0.193 40.642 40.800 0.058 0.000 0.966 404 D HN 0.179 nan 8.370 nan 0.000 0.456 405 V N 0.829 120.734 119.914 -0.014 0.000 2.332 405 V HA -0.240 3.880 4.120 -0.000 0.000 0.248 405 V C 2.565 178.631 176.094 -0.046 0.000 1.055 405 V CA 1.647 63.932 62.300 -0.025 0.000 1.038 405 V CB -0.399 31.423 31.823 -0.002 0.000 0.651 405 V HN 0.135 nan 8.190 nan 0.000 0.450 406 R N -0.509 119.953 120.500 -0.062 0.000 2.096 406 R HA -0.094 4.246 4.340 -0.000 0.000 0.235 406 R C 2.253 178.608 176.300 0.090 0.000 1.127 406 R CA 1.410 57.455 56.100 -0.092 0.000 0.968 406 R CB -0.201 29.920 30.300 -0.299 0.000 0.861 406 R HN 0.448 nan 8.270 nan 0.000 0.440 407 L N 0.122 121.422 121.223 0.129 0.000 2.156 407 L HA -0.118 4.222 4.340 -0.000 0.000 0.208 407 L C 2.253 179.063 176.870 -0.100 0.000 1.095 407 L CA 0.908 55.806 54.840 0.098 0.000 0.770 407 L CB -0.191 41.867 42.059 -0.002 0.000 0.914 407 L HN 0.251 nan 8.230 nan 0.000 0.439 408 I N -0.444 120.014 120.570 -0.186 0.000 2.315 408 I HA -0.300 3.870 4.170 -0.000 0.000 0.248 408 I C 2.680 178.580 176.117 -0.361 0.000 1.117 408 I CA 1.157 62.220 61.300 -0.395 0.000 1.404 408 I CB -0.195 37.580 38.000 -0.374 0.000 1.071 408 I HN 0.384 nan 8.210 nan 0.000 0.419 409 Q N 1.305 121.041 119.800 -0.108 0.000 2.084 409 Q HA -0.216 4.124 4.340 -0.000 0.000 0.202 409 Q C 2.294 178.322 176.000 0.046 0.000 0.978 409 Q CA 1.894 57.717 55.803 0.032 0.000 0.844 409 Q CB -0.076 28.685 28.738 0.039 0.000 0.898 409 Q HN 0.519 nan 8.270 nan 0.000 0.426 410 A N 0.647 123.495 122.820 0.046 0.000 1.930 410 A HA -0.120 4.200 4.320 -0.000 0.000 0.217 410 A C 1.966 179.558 177.584 0.014 0.000 1.175 410 A CA 1.126 53.210 52.037 0.079 0.000 0.627 410 A CB -0.520 18.574 19.000 0.156 0.000 0.815 410 A HN 0.494 nan 8.150 nan 0.000 0.443 411 I N -1.856 118.658 120.570 -0.094 0.000 2.353 411 I HA -0.218 3.952 4.170 -0.000 0.000 0.248 411 I C 2.236 178.346 176.117 -0.011 0.000 1.119 411 I CA 1.062 62.293 61.300 -0.115 0.000 1.417 411 I CB -0.332 37.475 38.000 -0.321 0.000 1.078 411 I HN 0.333 nan 8.210 nan 0.000 0.421 412 Y N 0.915 121.202 120.300 -0.022 0.000 2.242 412 Y HA -0.241 4.309 4.550 -0.000 0.000 0.291 412 Y C 2.577 178.483 175.900 0.010 0.000 1.137 412 Y CA 1.339 59.431 58.100 -0.012 0.000 1.181 412 Y CB -0.788 37.658 38.460 -0.023 0.000 0.989 412 Y HN 0.190 nan 8.280 nan 0.000 0.527 413 E N 0.289 120.596 120.200 0.177 0.000 2.077 413 E HA -0.171 4.179 4.350 -0.000 0.000 0.193 413 E C 2.306 178.966 176.600 0.099 0.000 0.989 413 E CA 1.436 57.905 56.400 0.116 0.000 0.800 413 E CB -0.389 29.367 29.700 0.094 0.000 0.746 413 E HN 0.284 nan 8.360 nan 0.000 0.452 414 A N 0.730 123.607 122.820 0.094 0.000 1.902 414 A HA -0.049 4.271 4.320 -0.000 0.000 0.217 414 A C 2.440 180.092 177.584 0.114 0.000 1.181 414 A CA 2.091 54.181 52.037 0.088 0.000 0.623 414 A CB -1.014 18.032 19.000 0.076 0.000 0.818 414 A HN 0.408 nan 8.150 nan 0.000 0.443 415 A N -0.421 122.481 122.820 0.137 0.000 1.898 415 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 415 A C 2.258 179.916 177.584 0.123 0.000 1.181 415 A CA 1.623 53.750 52.037 0.150 0.000 0.620 415 A CB -0.472 18.619 19.000 0.153 0.000 0.819 415 A HN 0.556 nan 8.150 nan 0.000 0.442 416 R N -0.272 120.290 120.500 0.102 0.000 2.075 416 R HA -0.131 4.209 4.340 -0.000 0.000 0.232 416 R C 2.240 178.585 176.300 0.074 0.000 1.126 416 R CA 2.227 58.370 56.100 0.072 0.000 0.963 416 R CB -0.427 29.907 30.300 0.056 0.000 0.858 416 R HN 0.634 nan 8.270 nan 0.000 0.435 417 T N -3.878 110.721 114.554 0.076 0.000 3.035 417 T HA 0.171 4.521 4.350 -0.000 0.000 0.259 417 T C 1.333 176.076 174.700 0.071 0.000 1.078 417 T CA 0.620 62.760 62.100 0.065 0.000 1.132 417 T CB 0.344 69.246 68.868 0.056 0.000 0.900 417 T HN 0.438 nan 8.240 nan 0.000 0.480 418 G N 1.546 110.400 108.800 0.090 0.000 2.147 418 G HA2 -0.223 3.737 3.960 -0.000 0.000 0.244 418 G HA3 -0.223 3.737 3.960 -0.000 0.000 0.244 418 G C 0.025 174.963 174.900 0.062 0.000 1.005 418 G CA 0.079 45.234 45.100 0.091 0.000 0.713 418 G HN 0.749 nan 8.290 nan 0.000 0.515 419 R N -0.532 120.002 120.500 0.057 0.000 2.888 419 R HA 0.586 4.926 4.340 -0.000 0.000 0.264 419 R C -2.829 173.494 176.300 0.038 0.000 1.045 419 R CA -2.147 53.976 56.100 0.040 0.000 0.962 419 R CB 1.524 31.845 30.300 0.033 0.000 1.210 419 R HN 0.030 nan 8.270 nan 0.000 0.479 420 P HA 0.120 nan 4.420 nan 0.000 0.275 420 P C -1.080 176.226 177.300 0.010 0.000 1.228 420 P CA -0.311 62.796 63.100 0.011 0.000 0.786 420 P CB 0.732 32.430 31.700 -0.003 0.000 0.927 421 V N 3.251 123.164 119.914 -0.001 0.000 2.444 421 V HA 0.261 4.381 4.120 -0.000 0.000 0.294 421 V C 0.191 176.260 176.094 -0.042 0.000 1.022 421 V CA -0.799 61.503 62.300 0.004 0.000 0.850 421 V CB 1.430 33.271 31.823 0.030 0.000 0.992 421 V HN 0.564 nan 8.190 nan 0.000 0.426 422 N N 3.040 121.721 118.700 -0.033 0.000 2.475 422 N HA 0.093 4.833 4.740 -0.000 0.000 0.267 422 N C 0.639 176.052 175.510 -0.161 0.000 1.169 422 N CA 0.485 53.482 53.050 -0.089 0.000 0.947 422 N CB 1.699 40.161 38.487 -0.042 0.000 1.061 422 N HN 0.847 nan 8.380 nan 0.000 0.466 423 T N -0.855 113.452 114.554 -0.413 0.000 3.252 423 T HA 0.069 4.419 4.350 -0.000 0.000 0.286 423 T C 0.167 174.192 174.700 -1.125 0.000 1.013 423 T CA -0.531 60.937 62.100 -1.054 0.000 0.914 423 T CB -0.021 68.173 68.868 -1.122 0.000 1.131 423 T HN 0.266 nan 8.240 nan 0.000 0.529 424 D N 2.178 122.277 120.400 -0.501 0.000 2.934 424 D HA 0.129 4.769 4.640 -0.000 0.000 0.237 424 D C 0.195 176.425 176.300 -0.117 0.000 1.158 424 D CA -0.806 53.008 54.000 -0.310 0.000 0.971 424 D CB -0.484 40.223 40.800 -0.156 0.000 1.123 424 D HN 0.749 nan 8.370 nan 0.000 0.467 425 W N 0.527 121.842 121.300 0.024 0.000 3.330 425 W HA 0.429 5.089 4.660 -0.000 0.000 0.348 425 W C 1.125 177.680 176.519 0.060 0.000 1.205 425 W CA -0.683 56.684 57.345 0.036 0.000 1.841 425 W CB -0.796 28.683 29.460 0.032 0.000 1.084 425 W HN 0.173 nan 8.180 nan 0.000 0.665 426 G N 0.811 109.759 108.800 0.246 0.000 2.198 426 G HA2 -0.390 3.570 3.960 -0.000 0.000 0.257 426 G HA3 -0.390 3.570 3.960 -0.000 0.000 0.257 426 G C -0.179 174.887 174.900 0.276 0.000 1.042 426 G CA 0.081 45.307 45.100 0.209 0.000 0.791 426 G HN 0.591 nan 8.290 nan 0.000 0.502 427 Y N 0.219 120.691 120.300 0.287 0.000 2.511 427 Y HA 0.460 5.010 4.550 -0.000 0.000 0.332 427 Y C 0.251 176.233 175.900 0.137 0.000 1.177 427 Y CA -0.220 58.026 58.100 0.244 0.000 1.422 427 Y CB 1.014 39.678 38.460 0.340 0.000 1.271 427 Y HN 0.231 nan 8.280 nan 0.000 0.550 428 V N 7.498 127.002 119.914 -0.683 0.000 2.540 428 V HA 0.357 4.477 4.120 -0.000 0.000 0.302 428 V C -0.562 174.984 176.094 -0.913 0.000 1.035 428 V CA -1.116 60.847 62.300 -0.562 0.000 0.873 428 V CB 1.470 33.137 31.823 -0.261 0.000 0.992 428 V HN 0.622 nan 8.190 nan 0.000 0.428 429 R N 4.212 124.328 120.500 -0.640 0.000 2.325 429 R HA 0.250 4.590 4.340 -0.000 0.000 0.323 429 R C 0.080 176.160 176.300 -0.367 0.000 1.177 429 R CA -0.183 55.578 56.100 -0.565 0.000 1.018 429 R CB -0.084 29.728 30.300 -0.813 0.000 1.070 429 R HN 0.603 nan 8.270 nan 0.000 0.495 430 Q N 2.559 122.201 119.800 -0.264 0.000 2.255 430 Q HA 0.201 4.541 4.340 -0.000 0.000 0.280 430 Q C 1.019 176.943 176.000 -0.128 0.000 1.068 430 Q CA 1.106 56.817 55.803 -0.154 0.000 0.911 430 Q CB 0.849 29.532 28.738 -0.092 0.000 1.157 430 Q HN 0.897 nan 8.270 nan 0.000 0.380 431 G N 1.815 110.552 108.800 -0.105 0.000 2.176 431 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.253 431 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.253 431 G C 0.532 175.368 174.900 -0.107 0.000 0.979 431 G CA 0.198 45.251 45.100 -0.078 0.000 0.641 431 G HN 1.337 nan 8.290 nan 0.000 0.530 432 G N -1.824 106.870 108.800 -0.177 0.000 2.829 432 G HA2 0.124 4.084 3.960 -0.000 0.000 0.628 432 G HA3 0.124 4.084 3.960 -0.000 0.000 0.628 432 G C -0.053 174.662 174.900 -0.307 0.000 1.412 432 G CA 0.013 45.006 45.100 -0.179 0.000 0.864 432 G HN 1.228 nan 8.290 nan 0.000 0.544 433 Y N 0.000 120.243 120.300 -0.095 0.000 2.660 433 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 433 Y CA 0.000 58.002 58.100 -0.164 0.000 1.940 433 Y CB 0.000 38.420 38.460 -0.067 0.000 1.050 433 Y HN 0.000 nan 8.280 nan 0.000 0.758