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 2po5_1_A DATA FIRST_RESID 65 DATA SEQUENCE RKPKTGILML NMGGPETLGD VHDFLLRLFL DRDLMTLPIQ NKLAPFIAKR DATA SEQUENCE LTPKIQEQYR RIGGGSPIKI WTSKQGEGMV KLLDELSPNT APHKYYIGFR DATA SEQUENCE YVHPLTEEAI EEMERDGLER AIAFTQYPQY SCSTTGSSLN AIYRYYNQVG DATA SEQUENCE RKPTMKWSTI DRWPTHHLLI QCFADHILKE LDHFPLEKRS EVVILFSACS DATA SEQUENCE LPMSVVNRGD PYPQEVSATV QKVMERLEYC NPYRLVWQSK VGPMPWLGPQ DATA SEQUENCE TDESIKGLCE RGRKNILLVP IAFTSDHIET LYELDIEYSQ VLAKECGVEN DATA SEQUENCE IRRAESLNGN PLFSKALADL VHSHIQSNEL CSKQLTLSCP LCVNPVCRET DATA SEQUENCE KSFFTSQQL 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 65 R HA 0.000 nan 4.340 nan 0.000 0.208 65 R C 0.000 176.288 176.300 -0.020 0.000 0.893 65 R CA 0.000 56.090 56.100 -0.016 0.000 0.921 65 R CB 0.000 30.292 30.300 -0.014 0.000 0.687 66 K N 3.714 124.103 120.400 -0.018 0.000 2.489 66 K HA 0.453 4.887 4.320 0.189 0.000 0.278 66 K C -2.002 174.584 176.600 -0.022 0.000 1.000 66 K CA -0.633 55.644 56.287 -0.017 0.000 1.012 66 K CB -0.561 31.931 32.500 -0.013 0.000 0.903 66 K HN 0.599 nan 8.250 nan 0.000 0.485 67 P HA 0.058 nan 4.420 nan 0.000 0.268 67 P C -0.336 176.947 177.300 -0.029 0.000 1.204 67 P CA 0.124 63.215 63.100 -0.015 0.000 0.768 67 P CB 1.257 32.973 31.700 0.027 0.000 0.842 68 K N 1.774 122.130 120.400 -0.072 0.000 2.286 68 K HA 0.098 4.532 4.320 0.189 0.000 0.203 68 K C 0.041 176.584 176.600 -0.096 0.000 1.078 68 K CA 0.603 56.836 56.287 -0.091 0.000 0.957 68 K CB 0.451 32.876 32.500 -0.126 0.000 1.018 68 K HN 0.366 nan 8.250 nan 0.000 0.484 69 T N 0.832 115.308 114.554 -0.129 0.000 2.786 69 T HA 0.465 4.928 4.350 0.189 0.000 0.283 69 T C -0.475 174.261 174.700 0.060 0.000 0.992 69 T CA -0.765 61.298 62.100 -0.063 0.000 0.954 69 T CB 1.573 70.392 68.868 -0.081 0.000 0.934 69 T HN 0.299 nan 8.240 nan 0.000 0.440 70 G N 2.177 111.011 108.800 0.057 0.000 2.379 70 G HA2 0.634 4.707 3.960 0.189 0.000 0.327 70 G HA3 0.634 4.707 3.960 0.189 0.000 0.327 70 G C -0.839 174.156 174.900 0.159 0.000 1.145 70 G CA -0.588 44.629 45.100 0.194 0.000 0.905 70 G HN 0.615 nan 8.290 nan 0.000 0.466 71 I N 2.114 122.864 120.570 0.299 0.000 2.390 71 I HA 0.203 4.487 4.170 0.189 0.000 0.283 71 I C -0.328 175.998 176.117 0.348 0.000 1.016 71 I CA -0.634 60.832 61.300 0.277 0.000 1.151 71 I CB 1.780 39.946 38.000 0.277 0.000 1.293 71 I HN 0.285 nan 8.210 nan 0.000 0.458 72 L N 7.661 129.066 121.223 0.304 0.000 2.295 72 L HA 0.447 4.900 4.340 0.189 0.000 0.288 72 L C -0.217 176.825 176.870 0.288 0.000 1.079 72 L CA 0.173 55.198 54.840 0.308 0.000 0.830 72 L CB 0.131 42.393 42.059 0.338 0.000 1.200 72 L HN 0.497 nan 8.230 nan 0.000 0.438 73 M N 6.770 126.501 119.600 0.219 0.000 2.108 73 M HA 0.282 4.875 4.480 0.189 0.000 0.347 73 M C -0.763 175.606 176.300 0.116 0.000 1.326 73 M CA 0.048 55.418 55.300 0.117 0.000 1.126 73 M CB 0.353 32.976 32.600 0.038 0.000 1.606 73 M HN 0.443 nan 8.290 nan 0.000 0.462 74 L N 4.252 125.569 121.223 0.158 0.000 2.276 74 L HA 0.511 4.964 4.340 0.189 0.000 0.286 74 L C 0.195 177.184 176.870 0.198 0.000 1.061 74 L CA -0.321 54.639 54.840 0.199 0.000 0.807 74 L CB 0.590 42.794 42.059 0.242 0.000 1.177 74 L HN 0.713 nan 8.230 nan 0.000 0.429 75 N N 2.640 121.503 118.700 0.271 0.000 2.710 75 N HA 0.182 5.036 4.740 0.189 0.000 0.257 75 N C 0.243 175.924 175.510 0.285 0.000 1.327 75 N CA -0.595 52.571 53.050 0.193 0.000 0.861 75 N CB 1.919 40.494 38.487 0.147 0.000 1.532 75 N HN 0.688 nan 8.380 nan 0.000 0.499 76 M N 1.627 121.395 119.600 0.279 0.000 2.108 76 M HA 0.049 4.643 4.480 0.189 0.000 0.261 76 M C 0.808 177.132 176.300 0.041 0.000 1.066 76 M CA 2.449 57.898 55.300 0.247 0.000 1.107 76 M CB -0.569 32.279 32.600 0.413 0.000 1.356 76 M HN 0.799 nan 8.290 nan 0.000 0.406 77 G N -0.831 107.739 108.800 -0.384 0.000 2.757 77 G HA2 0.146 4.219 3.960 0.189 0.000 0.638 77 G HA3 0.146 4.219 3.960 0.189 0.000 0.638 77 G C -0.382 174.069 174.900 -0.747 0.000 1.344 77 G CA -0.564 43.855 45.100 -1.134 0.000 0.855 77 G HN 1.013 nan 8.290 nan 0.000 0.537 78 G N -0.473 107.814 108.800 -0.855 0.000 2.720 78 G HA2 0.871 4.944 3.960 0.189 0.000 0.295 78 G HA3 0.871 4.944 3.960 0.189 0.000 0.295 78 G C -3.006 171.493 174.900 -0.668 0.000 1.437 78 G CA -0.106 44.514 45.100 -0.800 0.000 0.886 78 G HN 0.824 nan 8.290 nan 0.000 0.509 79 P HA 0.109 nan 4.420 nan 0.000 0.264 79 P C 0.301 177.367 177.300 -0.389 0.000 1.193 79 P CA 0.322 63.088 63.100 -0.556 0.000 0.763 79 P CB 1.810 33.092 31.700 -0.696 0.000 0.810 80 E N 1.080 121.159 120.200 -0.201 0.000 2.158 80 E HA -0.035 4.428 4.350 0.189 0.000 0.191 80 E C 0.799 177.337 176.600 -0.104 0.000 0.982 80 E CA 1.052 57.384 56.400 -0.113 0.000 0.823 80 E CB 0.189 29.866 29.700 -0.039 0.000 0.766 80 E HN 0.646 nan 8.360 nan 0.000 0.468 81 T N -3.625 110.857 114.554 -0.120 0.000 2.883 81 T HA 0.327 4.790 4.350 0.189 0.000 0.296 81 T C 0.944 175.572 174.700 -0.121 0.000 1.117 81 T CA -0.795 61.253 62.100 -0.087 0.000 1.006 81 T CB 1.061 69.903 68.868 -0.042 0.000 1.191 81 T HN -0.103 nan 8.240 nan 0.000 0.508 82 L N 0.734 121.914 121.223 -0.072 0.000 2.127 82 L HA 0.059 4.512 4.340 0.189 0.000 0.211 82 L C 2.886 179.734 176.870 -0.036 0.000 1.089 82 L CA 1.753 56.559 54.840 -0.057 0.000 0.757 82 L CB -1.022 41.032 42.059 -0.007 0.000 0.899 82 L HN 0.999 nan 8.230 nan 0.000 0.434 83 G N -0.585 108.202 108.800 -0.022 0.000 2.448 83 G HA2 -0.203 3.871 3.960 0.189 0.000 0.219 83 G HA3 -0.203 3.871 3.960 0.189 0.000 0.219 83 G C 1.127 176.040 174.900 0.023 0.000 1.127 83 G CA 0.557 45.660 45.100 0.004 0.000 0.766 83 G HN 0.351 nan 8.290 nan 0.000 0.552 84 D N 0.174 120.568 120.400 -0.009 0.000 2.355 84 D HA 0.012 4.765 4.640 0.189 0.000 0.218 84 D C 2.542 178.867 176.300 0.041 0.000 1.004 84 D CA 0.044 54.055 54.000 0.018 0.000 0.880 84 D CB 0.446 41.228 40.800 -0.030 0.000 0.911 84 D HN 0.188 nan 8.370 nan 0.000 0.528 85 V N 1.369 121.285 119.914 0.003 0.000 2.287 85 V HA -0.277 3.957 4.120 0.189 0.000 0.248 85 V C 2.494 178.693 176.094 0.175 0.000 1.053 85 V CA 1.658 63.998 62.300 0.068 0.000 1.027 85 V CB -0.643 31.197 31.823 0.029 0.000 0.646 85 V HN 0.393 nan 8.190 nan 0.000 0.447 86 H N 0.308 119.422 119.070 0.074 0.000 2.319 86 H HA -0.198 4.472 4.556 0.190 0.000 0.297 86 H C 2.095 177.470 175.328 0.079 0.000 1.097 86 H CA 2.269 58.358 56.048 0.068 0.000 1.285 86 H CB -0.164 29.624 29.762 0.044 0.000 1.368 86 H HN 0.431 nan 8.280 nan 0.000 0.495 87 D N -0.035 120.516 120.400 0.252 0.000 2.149 87 D HA -0.123 4.630 4.640 0.189 0.000 0.201 87 D C 2.124 178.489 176.300 0.108 0.000 0.972 87 D CA 0.528 54.639 54.000 0.185 0.000 0.835 87 D CB -0.696 40.223 40.800 0.199 0.000 0.966 87 D HN 0.323 nan 8.370 nan 0.000 0.476 88 F N 1.935 121.874 119.950 -0.018 0.000 2.069 88 F HA -0.190 4.449 4.527 0.187 0.000 0.298 88 F C 2.067 177.796 175.800 -0.119 0.000 1.113 88 F CA 1.326 59.299 58.000 -0.045 0.000 1.214 88 F CB -0.667 38.292 39.000 -0.069 0.000 0.978 88 F HN -0.127 nan 8.300 nan 0.000 0.474 89 L N -0.395 120.623 121.223 -0.342 0.000 2.017 89 L HA -0.211 4.242 4.340 0.189 0.000 0.208 89 L C 2.518 179.218 176.870 -0.282 0.000 1.073 89 L CA 1.241 55.807 54.840 -0.455 0.000 0.745 89 L CB -0.997 40.998 42.059 -0.106 0.000 0.894 89 L HN 0.323 nan 8.230 nan 0.000 0.432 90 L N 0.166 121.281 121.223 -0.180 0.000 1.989 90 L HA -0.231 4.223 4.340 0.189 0.000 0.211 90 L C 2.765 179.597 176.870 -0.062 0.000 1.071 90 L CA 1.812 56.604 54.840 -0.079 0.000 0.749 90 L CB -0.510 41.504 42.059 -0.074 0.000 0.890 90 L HN 0.093 nan 8.230 nan 0.000 0.431 91 R N -0.781 119.675 120.500 -0.073 0.000 2.120 91 R HA -0.156 4.298 4.340 0.189 0.000 0.234 91 R C 2.348 178.578 176.300 -0.117 0.000 1.123 91 R CA 1.662 57.768 56.100 0.009 0.000 0.975 91 R CB -0.606 29.782 30.300 0.146 0.000 0.866 91 R HN 0.443 nan 8.270 nan 0.000 0.446 92 L N -0.137 120.743 121.223 -0.571 0.000 2.056 92 L HA -0.088 4.365 4.340 0.189 0.000 0.207 92 L C 1.479 177.911 176.870 -0.730 0.000 1.078 92 L CA 1.362 55.525 54.840 -1.129 0.000 0.749 92 L CB -0.026 41.086 42.059 -1.579 0.000 0.901 92 L HN 0.075 nan 8.230 nan 0.000 0.433 93 F N -0.955 118.818 119.950 -0.295 0.000 2.780 93 F HA -0.002 4.639 4.527 0.189 0.000 0.299 93 F C 1.774 177.518 175.800 -0.093 0.000 1.146 93 F CA 0.240 58.135 58.000 -0.175 0.000 1.428 93 F CB 0.118 39.024 39.000 -0.156 0.000 1.115 93 F HN 0.020 nan 8.300 nan 0.000 0.583 94 L N -0.964 120.287 121.223 0.047 0.000 2.529 94 L HA 0.054 4.508 4.340 0.189 0.000 0.223 94 L C 0.300 177.204 176.870 0.057 0.000 1.113 94 L CA 0.027 54.905 54.840 0.062 0.000 0.861 94 L CB -0.107 41.988 42.059 0.060 0.000 1.012 94 L HN -0.126 nan 8.230 nan 0.000 0.461 95 D N 0.626 121.054 120.400 0.047 0.000 2.338 95 D HA 0.023 4.776 4.640 0.189 0.000 0.255 95 D C 1.202 177.533 176.300 0.052 0.000 1.237 95 D CA 0.014 54.064 54.000 0.083 0.000 0.883 95 D CB 0.880 41.785 40.800 0.174 0.000 1.087 95 D HN -0.077 nan 8.370 nan 0.000 0.485 96 R N 2.954 123.485 120.500 0.051 0.000 2.115 96 R HA -0.082 4.372 4.340 0.189 0.000 0.230 96 R C 0.756 177.074 176.300 0.030 0.000 1.111 96 R CA 0.735 56.858 56.100 0.038 0.000 0.976 96 R CB -0.173 30.149 30.300 0.038 0.000 0.870 96 R HN 0.551 nan 8.270 nan 0.000 0.445 97 D N 0.622 121.045 120.400 0.038 0.000 2.350 97 D HA -0.107 4.646 4.640 0.189 0.000 0.216 97 D C 1.640 177.945 176.300 0.008 0.000 0.968 97 D CA 0.654 54.670 54.000 0.026 0.000 0.894 97 D CB 0.176 40.997 40.800 0.035 0.000 0.909 97 D HN 0.096 nan 8.370 nan 0.000 0.520 98 L N -0.569 120.660 121.223 0.011 0.000 2.467 98 L HA 0.261 4.715 4.340 0.189 0.000 0.213 98 L C 0.260 177.113 176.870 -0.028 0.000 1.053 98 L CA 0.631 55.459 54.840 -0.020 0.000 0.847 98 L CB 0.260 42.300 42.059 -0.031 0.000 1.075 98 L HN -0.072 nan 8.230 nan 0.000 0.479 99 M N -1.406 118.192 119.600 -0.004 0.000 2.449 99 M HA 0.455 5.049 4.480 0.189 0.000 0.291 99 M C -1.237 175.080 176.300 0.029 0.000 1.148 99 M CA -0.550 54.757 55.300 0.012 0.000 0.925 99 M CB 1.382 34.006 32.600 0.040 0.000 1.767 99 M HN -0.092 nan 8.290 nan 0.000 0.503 100 T N 1.764 116.332 114.554 0.024 0.000 2.797 100 T HA 0.845 5.308 4.350 0.189 0.000 0.279 100 T C -0.640 174.078 174.700 0.030 0.000 0.991 100 T CA -0.678 61.437 62.100 0.026 0.000 0.979 100 T CB 1.268 70.145 68.868 0.015 0.000 0.943 100 T HN 0.736 nan 8.240 nan 0.000 0.444 101 L N 2.447 123.690 121.223 0.034 0.000 2.409 101 L HA 0.590 5.043 4.340 0.189 0.000 0.262 101 L C -2.717 174.166 176.870 0.022 0.000 0.992 101 L CA -2.825 52.032 54.840 0.030 0.000 0.817 101 L CB 2.173 44.254 42.059 0.037 0.000 1.350 101 L HN 0.374 nan 8.230 nan 0.000 0.411 102 P HA 0.145 nan 4.420 nan 0.000 0.269 102 P C 0.430 177.736 177.300 0.010 0.000 1.209 102 P CA -0.224 62.882 63.100 0.009 0.000 0.776 102 P CB 0.279 31.981 31.700 0.003 0.000 0.876 103 I N -1.810 118.765 120.570 0.008 0.000 3.906 103 I HA -0.388 3.895 4.170 0.189 0.000 0.126 103 I C 1.070 177.198 176.117 0.018 0.000 1.081 103 I CA 0.636 61.941 61.300 0.008 0.000 2.733 103 I CB -1.557 36.441 38.000 -0.003 0.000 1.518 103 I HN 0.454 nan 8.210 nan 0.000 0.341 104 Q N 1.953 121.768 119.800 0.025 0.000 2.096 104 Q HA -0.238 4.215 4.340 0.189 0.000 0.208 104 Q C 1.800 177.826 176.000 0.044 0.000 0.993 104 Q CA 2.512 58.337 55.803 0.037 0.000 0.862 104 Q CB -0.046 28.718 28.738 0.043 0.000 0.915 104 Q HN 0.836 nan 8.270 nan 0.000 0.416 105 N N 0.022 118.746 118.700 0.039 0.000 2.443 105 N HA -0.128 4.725 4.740 0.189 0.000 0.184 105 N C 1.112 176.649 175.510 0.045 0.000 1.037 105 N CA 1.092 54.167 53.050 0.042 0.000 0.896 105 N CB 0.087 38.594 38.487 0.035 0.000 0.959 105 N HN 0.307 nan 8.380 nan 0.000 0.442 106 K N 0.010 120.433 120.400 0.038 0.000 2.287 106 K HA 0.207 4.640 4.320 0.189 0.000 0.199 106 K C 2.055 178.691 176.600 0.061 0.000 1.061 106 K CA -0.009 56.301 56.287 0.038 0.000 0.976 106 K CB 0.241 32.748 32.500 0.012 0.000 0.898 106 K HN -0.004 nan 8.250 nan 0.000 0.492 107 L N 1.134 122.390 121.223 0.055 0.000 2.005 107 L HA -0.146 4.307 4.340 0.189 0.000 0.207 107 L C 2.597 179.518 176.870 0.085 0.000 1.072 107 L CA 1.152 56.048 54.840 0.093 0.000 0.744 107 L CB -0.609 41.481 42.059 0.051 0.000 0.895 107 L HN 0.187 nan 8.230 nan 0.000 0.433 108 A N 1.006 123.849 122.820 0.039 0.000 1.870 108 A HA -0.228 4.205 4.320 0.189 0.000 0.219 108 A C -0.005 177.579 177.584 -0.000 0.000 1.224 108 A CA 2.598 54.648 52.037 0.021 0.000 0.650 108 A CB -2.238 16.817 19.000 0.092 0.000 0.836 108 A HN 0.335 nan 8.150 nan 0.000 0.454 109 P HA -0.190 nan 4.420 nan 0.000 0.216 109 P C 1.576 178.914 177.300 0.064 0.000 1.150 109 P CA 1.536 64.676 63.100 0.067 0.000 0.837 109 P CB -0.270 31.503 31.700 0.123 0.000 0.786 110 F N 1.266 121.192 119.950 -0.041 0.000 2.084 110 F HA -0.117 4.523 4.527 0.189 0.000 0.296 110 F C 2.239 177.971 175.800 -0.113 0.000 1.111 110 F CA 1.248 59.216 58.000 -0.052 0.000 1.224 110 F CB -1.085 37.881 39.000 -0.057 0.000 0.991 110 F HN -0.299 nan 8.300 nan 0.000 0.471 111 I N 0.563 120.819 120.570 -0.524 0.000 2.361 111 I HA -0.288 3.996 4.170 0.189 0.000 0.251 111 I C 2.669 178.427 176.117 -0.597 0.000 1.133 111 I CA 1.109 61.955 61.300 -0.757 0.000 1.413 111 I CB -1.078 36.416 38.000 -0.844 0.000 1.073 111 I HN 0.290 nan 8.210 nan 0.000 0.424 112 A N 1.309 123.893 122.820 -0.392 0.000 1.873 112 A HA -0.231 4.202 4.320 0.189 0.000 0.215 112 A C 2.672 180.114 177.584 -0.237 0.000 1.186 112 A CA 2.438 54.327 52.037 -0.247 0.000 0.616 112 A CB -0.874 17.937 19.000 -0.316 0.000 0.823 112 A HN 0.374 nan 8.150 nan 0.000 0.442 113 K N 0.695 120.985 120.400 -0.183 0.000 2.063 113 K HA -0.205 4.228 4.320 0.189 0.000 0.208 113 K C 2.046 178.579 176.600 -0.112 0.000 1.048 113 K CA 1.972 58.252 56.287 -0.011 0.000 0.928 113 K CB -0.804 31.733 32.500 0.061 0.000 0.713 113 K HN 0.856 nan 8.250 nan 0.000 0.442 114 R N 0.067 120.380 120.500 -0.310 0.000 2.153 114 R HA 0.217 4.670 4.340 0.189 0.000 0.218 114 R C 2.128 178.327 176.300 -0.168 0.000 1.072 114 R CA 1.169 57.108 56.100 -0.269 0.000 0.990 114 R CB -0.325 29.701 30.300 -0.456 0.000 0.889 114 R HN 0.346 nan 8.270 nan 0.000 0.452 115 L N 0.648 121.773 121.223 -0.163 0.000 2.375 115 L HA 0.075 4.528 4.340 0.189 0.000 0.215 115 L C 1.729 178.593 176.870 -0.009 0.000 1.108 115 L CA 0.768 55.567 54.840 -0.069 0.000 0.830 115 L CB -0.335 41.707 42.059 -0.029 0.000 0.959 115 L HN 0.252 nan 8.230 nan 0.000 0.457 116 T N 0.796 115.348 114.554 -0.003 0.000 2.624 116 T HA -0.172 4.291 4.350 0.189 0.000 0.268 116 T C -0.480 174.247 174.700 0.045 0.000 1.041 116 T CA 1.900 64.029 62.100 0.047 0.000 1.159 116 T CB -1.087 67.836 68.868 0.092 0.000 0.863 116 T HN 0.221 nan 8.240 nan 0.000 0.434 117 P HA -0.066 nan 4.420 nan 0.000 0.215 117 P C 1.665 178.972 177.300 0.012 0.000 1.157 117 P CA 2.178 65.290 63.100 0.019 0.000 0.868 117 P CB -0.176 31.529 31.700 0.009 0.000 0.788 118 K N -0.161 120.241 120.400 0.004 0.000 2.097 118 K HA -0.125 4.309 4.320 0.189 0.000 0.206 118 K C 1.870 178.459 176.600 -0.018 0.000 1.049 118 K CA 1.724 58.005 56.287 -0.009 0.000 0.933 118 K CB -1.725 30.769 32.500 -0.010 0.000 0.717 118 K HN 0.051 nan 8.250 nan 0.000 0.442 119 I N 1.522 122.108 120.570 0.026 0.000 2.353 119 I HA -0.168 4.115 4.170 0.189 0.000 0.248 119 I C 2.563 178.765 176.117 0.142 0.000 1.119 119 I CA 1.163 62.509 61.300 0.076 0.000 1.417 119 I CB -1.107 36.995 38.000 0.171 0.000 1.078 119 I HN 0.473 nan 8.210 nan 0.000 0.421 120 Q N 0.406 120.267 119.800 0.103 0.000 2.124 120 Q HA -0.256 4.198 4.340 0.189 0.000 0.202 120 Q C 2.098 178.133 176.000 0.060 0.000 0.977 120 Q CA 1.618 57.480 55.803 0.098 0.000 0.850 120 Q CB -0.079 28.690 28.738 0.051 0.000 0.901 120 Q HN 0.376 nan 8.270 nan 0.000 0.429 121 E N 1.182 121.383 120.200 0.000 0.000 2.077 121 E HA -0.208 4.255 4.350 0.189 0.000 0.193 121 E C 1.792 178.308 176.600 -0.140 0.000 0.989 121 E CA 1.517 57.891 56.400 -0.043 0.000 0.800 121 E CB 0.001 29.678 29.700 -0.039 0.000 0.746 121 E HN 0.306 nan 8.360 nan 0.000 0.452 122 Q N -1.233 118.396 119.800 -0.286 0.000 2.084 122 Q HA -0.170 4.284 4.340 0.189 0.000 0.202 122 Q C 1.946 177.605 176.000 -0.569 0.000 0.978 122 Q CA 1.641 57.002 55.803 -0.737 0.000 0.844 122 Q CB -0.228 27.923 28.738 -0.979 0.000 0.898 122 Q HN 0.447 nan 8.270 nan 0.000 0.426 123 Y N 0.018 120.166 120.300 -0.254 0.000 2.314 123 Y HA -0.147 4.517 4.550 0.189 0.000 0.293 123 Y C 2.463 178.306 175.900 -0.095 0.000 1.129 123 Y CA 1.089 59.096 58.100 -0.155 0.000 1.201 123 Y CB -0.030 38.361 38.460 -0.115 0.000 0.999 123 Y HN 0.029 nan 8.280 nan 0.000 0.541 124 R N 0.435 120.962 120.500 0.046 0.000 2.081 124 R HA -0.145 4.308 4.340 0.189 0.000 0.235 124 R C 2.039 178.345 176.300 0.011 0.000 1.131 124 R CA 1.100 57.218 56.100 0.029 0.000 0.960 124 R CB 0.016 30.326 30.300 0.017 0.000 0.856 124 R HN 0.087 nan 8.270 nan 0.000 0.436 125 R N 0.888 121.380 120.500 -0.015 0.000 2.241 125 R HA -0.115 4.338 4.340 0.189 0.000 0.224 125 R C 1.950 178.279 176.300 0.048 0.000 1.101 125 R CA 1.204 57.324 56.100 0.034 0.000 0.995 125 R CB -0.427 29.941 30.300 0.112 0.000 0.870 125 R HN 0.551 nan 8.270 nan 0.000 0.463 126 I N -4.782 115.798 120.570 0.017 0.000 3.976 126 I HA 0.421 4.704 4.170 0.189 0.000 0.337 126 I C 0.846 176.983 176.117 0.035 0.000 1.359 126 I CA 0.496 61.812 61.300 0.026 0.000 1.098 126 I CB 0.829 38.828 38.000 -0.002 0.000 1.027 126 I HN 0.070 nan 8.210 nan 0.000 0.394 127 G N 0.806 109.628 108.800 0.035 0.000 2.260 127 G HA2 -0.003 4.070 3.960 0.189 0.000 0.179 127 G HA3 -0.003 4.070 3.960 0.189 0.000 0.179 127 G C 0.925 175.848 174.900 0.039 0.000 1.002 127 G CA -0.440 44.681 45.100 0.034 0.000 0.677 127 G HN 1.220 nan 8.290 nan 0.000 0.486 128 G N -1.310 107.527 108.800 0.061 0.000 2.184 128 G HA2 0.523 4.596 3.960 0.189 0.000 0.206 128 G HA3 0.523 4.596 3.960 0.189 0.000 0.206 128 G C 1.261 176.199 174.900 0.063 0.000 0.995 128 G CA 0.891 46.025 45.100 0.057 0.000 0.651 128 G HN 2.604 nan 8.290 nan 0.000 0.511 129 G N -1.357 107.519 108.800 0.126 0.000 2.325 129 G HA2 0.587 4.660 3.960 0.189 0.000 0.297 129 G HA3 0.587 4.660 3.960 0.189 0.000 0.297 129 G C -0.609 174.400 174.900 0.183 0.000 1.448 129 G CA 0.602 45.758 45.100 0.093 0.000 0.838 129 G HN 1.488 nan 8.290 nan 0.000 0.579 130 S N 0.163 115.939 115.700 0.126 0.000 2.565 130 S HA 0.651 5.235 4.470 0.189 0.000 0.274 130 S C -1.054 173.577 174.600 0.052 0.000 1.309 130 S CA -0.853 57.453 58.200 0.177 0.000 1.043 130 S CB 1.404 64.690 63.200 0.145 0.000 0.939 130 S HN 0.482 nan 8.310 nan 0.000 0.504 131 P HA 0.223 nan 4.420 nan 0.000 0.261 131 P C 1.327 178.660 177.300 0.055 0.000 1.268 131 P CA 0.039 63.153 63.100 0.022 0.000 0.833 131 P CB -0.002 31.750 31.700 0.085 0.000 1.231 132 I N 0.982 121.573 120.570 0.034 0.000 2.145 132 I HA -0.320 3.963 4.170 0.189 0.000 0.244 132 I C 2.648 178.866 176.117 0.168 0.000 1.075 132 I CA 1.877 63.187 61.300 0.017 0.000 1.332 132 I CB -0.642 37.163 38.000 -0.325 0.000 1.033 132 I HN 0.015 nan 8.210 nan 0.000 0.410 133 K N 1.407 121.919 120.400 0.187 0.000 2.057 133 K HA -0.165 4.269 4.320 0.189 0.000 0.207 133 K C 2.129 178.799 176.600 0.118 0.000 1.049 133 K CA 1.423 57.895 56.287 0.310 0.000 0.931 133 K CB -0.078 32.601 32.500 0.297 0.000 0.714 133 K HN 0.258 nan 8.250 nan 0.000 0.440 134 I N -0.434 120.125 120.570 -0.019 0.000 2.179 134 I HA -0.286 3.998 4.170 0.189 0.000 0.242 134 I C 2.006 178.036 176.117 -0.145 0.000 1.088 134 I CA 1.582 62.780 61.300 -0.170 0.000 1.357 134 I CB -0.347 37.418 38.000 -0.391 0.000 1.051 134 I HN 0.351 nan 8.210 nan 0.000 0.409 135 W N 0.700 122.011 121.300 0.018 0.000 2.388 135 W HA -0.169 4.606 4.660 0.192 0.000 0.294 135 W C 2.769 179.288 176.519 0.001 0.000 1.212 135 W CA 0.966 58.313 57.345 0.004 0.000 1.271 135 W CB -0.600 28.854 29.460 -0.011 0.000 1.126 135 W HN -0.002 nan 8.180 nan 0.000 0.535 136 T N -0.446 114.253 114.554 0.242 0.000 2.746 136 T HA -0.197 4.266 4.350 0.189 0.000 0.267 136 T C 1.805 176.480 174.700 -0.041 0.000 1.039 136 T CA 1.780 63.956 62.100 0.125 0.000 1.142 136 T CB -0.570 68.404 68.868 0.178 0.000 0.866 136 T HN 0.002 nan 8.240 nan 0.000 0.444 137 S N 0.795 116.485 115.700 -0.017 0.000 2.368 137 S HA -0.096 4.487 4.470 0.189 0.000 0.225 137 S C 2.025 176.511 174.600 -0.190 0.000 1.030 137 S CA 1.164 59.305 58.200 -0.099 0.000 0.999 137 S CB -0.217 63.015 63.200 0.053 0.000 0.844 137 S HN 0.486 nan 8.310 nan 0.000 0.459 138 K N 0.917 121.290 120.400 -0.045 0.000 2.097 138 K HA -0.098 4.335 4.320 0.189 0.000 0.205 138 K C 2.207 178.793 176.600 -0.023 0.000 1.050 138 K CA 1.151 57.438 56.287 0.000 0.000 0.938 138 K CB -0.091 32.478 32.500 0.114 0.000 0.718 138 K HN 0.383 nan 8.250 nan 0.000 0.442 139 Q N -0.648 119.153 119.800 0.003 0.000 2.079 139 Q HA -0.066 4.387 4.340 0.189 0.000 0.200 139 Q C 2.143 178.019 176.000 -0.207 0.000 0.974 139 Q CA 1.352 57.148 55.803 -0.013 0.000 0.840 139 Q CB -0.121 28.692 28.738 0.126 0.000 0.898 139 Q HN 0.482 nan 8.270 nan 0.000 0.430 140 G N 1.106 109.647 108.800 -0.433 0.000 2.421 140 G HA2 -0.272 3.801 3.960 0.189 0.000 0.216 140 G HA3 -0.272 3.801 3.960 0.189 0.000 0.216 140 G C 1.086 175.638 174.900 -0.580 0.000 1.171 140 G CA 0.738 45.395 45.100 -0.738 0.000 0.775 140 G HN 0.297 nan 8.290 nan 0.000 0.543 141 E N 0.036 119.927 120.200 -0.515 0.000 2.077 141 E HA -0.043 4.420 4.350 0.189 0.000 0.193 141 E C 2.741 179.302 176.600 -0.066 0.000 0.989 141 E CA 0.699 57.032 56.400 -0.111 0.000 0.800 141 E CB -0.293 29.397 29.700 -0.016 0.000 0.746 141 E HN 0.390 nan 8.360 nan 0.000 0.452 142 G N 1.216 109.961 108.800 -0.091 0.000 2.402 142 G HA2 -0.285 3.789 3.960 0.189 0.000 0.216 142 G HA3 -0.285 3.789 3.960 0.189 0.000 0.216 142 G C 1.531 176.381 174.900 -0.084 0.000 1.162 142 G CA 0.772 45.836 45.100 -0.060 0.000 0.777 142 G HN 0.155 nan 8.290 nan 0.000 0.539 143 M N 0.415 119.941 119.600 -0.123 0.000 2.065 143 M HA -0.088 4.505 4.480 0.189 0.000 0.259 143 M C 2.501 178.742 176.300 -0.099 0.000 1.069 143 M CA 1.577 56.798 55.300 -0.130 0.000 1.110 143 M CB -0.231 32.284 32.600 -0.141 0.000 1.328 143 M HN 0.078 nan 8.290 nan 0.000 0.405 144 V N 1.019 120.907 119.914 -0.044 0.000 2.332 144 V HA -0.314 3.919 4.120 0.189 0.000 0.248 144 V C 2.451 178.534 176.094 -0.019 0.000 1.055 144 V CA 2.248 64.551 62.300 0.005 0.000 1.038 144 V CB -0.923 30.970 31.823 0.117 0.000 0.651 144 V HN 0.553 nan 8.190 nan 0.000 0.450 145 K N -0.295 120.095 120.400 -0.017 0.000 2.063 145 K HA -0.196 4.238 4.320 0.189 0.000 0.208 145 K C 2.105 178.676 176.600 -0.047 0.000 1.048 145 K CA 1.706 57.982 56.287 -0.018 0.000 0.928 145 K CB -0.201 32.290 32.500 -0.016 0.000 0.713 145 K HN 0.405 nan 8.250 nan 0.000 0.442 146 L N 0.676 121.852 121.223 -0.079 0.000 2.044 146 L HA -0.166 4.287 4.340 0.189 0.000 0.205 146 L C 2.446 179.219 176.870 -0.163 0.000 1.075 146 L CA 0.818 55.594 54.840 -0.107 0.000 0.747 146 L CB -0.384 41.606 42.059 -0.115 0.000 0.903 146 L HN 0.213 nan 8.230 nan 0.000 0.435 147 L N -0.225 120.861 121.223 -0.229 0.000 2.042 147 L HA -0.265 4.189 4.340 0.189 0.000 0.210 147 L C 2.210 178.887 176.870 -0.321 0.000 1.076 147 L CA 1.147 55.735 54.840 -0.419 0.000 0.749 147 L CB -0.623 40.997 42.059 -0.732 0.000 0.893 147 L HN 0.308 nan 8.230 nan 0.000 0.432 148 D N -0.377 119.967 120.400 -0.093 0.000 2.182 148 D HA -0.167 4.586 4.640 0.189 0.000 0.201 148 D C 2.161 178.476 176.300 0.024 0.000 0.986 148 D CA 1.011 55.070 54.000 0.097 0.000 0.847 148 D CB 0.031 40.888 40.800 0.094 0.000 0.942 148 D HN 0.357 nan 8.370 nan 0.000 0.467 149 E N -0.161 120.013 120.200 -0.044 0.000 2.140 149 E HA 0.060 4.523 4.350 0.189 0.000 0.191 149 E C 2.481 179.023 176.600 -0.097 0.000 0.973 149 E CA -0.033 56.336 56.400 -0.051 0.000 0.829 149 E CB -0.087 29.582 29.700 -0.052 0.000 0.781 149 E HN 0.317 nan 8.360 nan 0.000 0.466 150 L N 0.392 121.504 121.223 -0.185 0.000 2.056 150 L HA -0.013 4.440 4.340 0.189 0.000 0.207 150 L C 1.414 178.086 176.870 -0.330 0.000 1.078 150 L CA 0.869 55.497 54.840 -0.353 0.000 0.749 150 L CB 0.116 41.834 42.059 -0.569 0.000 0.901 150 L HN -0.079 nan 8.230 nan 0.000 0.433 151 S N -1.124 114.482 115.700 -0.157 0.000 2.130 151 S HA 0.299 4.882 4.470 0.189 0.000 0.165 151 S C -1.848 172.842 174.600 0.150 0.000 1.677 151 S CA -1.436 56.796 58.200 0.054 0.000 1.227 151 S CB 0.565 63.873 63.200 0.180 0.000 1.115 151 S HN -0.119 nan 8.310 nan 0.000 0.452 152 P HA -0.094 nan 4.420 nan 0.000 0.216 152 P C 1.278 178.609 177.300 0.052 0.000 1.150 152 P CA 0.979 64.118 63.100 0.065 0.000 0.843 152 P CB 0.107 31.828 31.700 0.034 0.000 0.787 153 N N -1.113 117.621 118.700 0.056 0.000 2.289 153 N HA -0.089 4.764 4.740 0.189 0.000 0.184 153 N C 1.307 176.824 175.510 0.011 0.000 1.016 153 N CA 1.917 54.987 53.050 0.033 0.000 0.872 153 N CB -0.663 37.849 38.487 0.041 0.000 0.973 153 N HN 0.318 nan 8.380 nan 0.000 0.433 154 T N -2.928 111.645 114.554 0.032 0.000 3.134 154 T HA 0.545 5.009 4.350 0.189 0.000 0.260 154 T C 0.505 174.954 174.700 -0.418 0.000 1.027 154 T CA -0.545 61.511 62.100 -0.073 0.000 0.913 154 T CB 0.342 69.260 68.868 0.083 0.000 1.046 154 T HN 0.112 nan 8.240 nan 0.000 0.553 155 A N 2.977 125.642 122.820 -0.259 0.000 2.271 155 A HA 0.724 5.157 4.320 0.189 0.000 0.288 155 A C -2.351 175.115 177.584 -0.196 0.000 1.094 155 A CA -1.834 50.011 52.037 -0.321 0.000 0.828 155 A CB 0.294 19.301 19.000 0.012 0.000 1.091 155 A HN 0.326 nan 8.150 nan 0.000 0.493 156 P HA 0.354 nan 4.420 nan 0.000 0.281 156 P C -1.115 176.062 177.300 -0.205 0.000 1.249 156 P CA 0.032 63.070 63.100 -0.104 0.000 0.810 156 P CB 0.668 32.349 31.700 -0.031 0.000 1.008 157 H N -0.046 119.032 119.070 0.014 0.000 2.502 157 H HA 0.584 5.253 4.556 0.189 0.000 0.338 157 H C 0.289 175.633 175.328 0.027 0.000 1.155 157 H CA -0.331 55.736 56.048 0.032 0.000 1.237 157 H CB 1.448 31.233 29.762 0.038 0.000 1.534 157 H HN 0.304 nan 8.280 nan 0.000 0.523 158 K N 2.057 122.549 120.400 0.154 0.000 2.468 158 K HA 0.249 4.682 4.320 0.189 0.000 0.252 158 K C -1.486 175.131 176.600 0.028 0.000 0.932 158 K CA -0.946 55.337 56.287 -0.007 0.000 0.794 158 K CB 1.396 33.813 32.500 -0.140 0.000 1.241 158 K HN 0.658 nan 8.250 nan 0.000 0.428 159 Y N 1.501 121.715 120.300 -0.143 0.000 2.387 159 Y HA 0.578 5.242 4.550 0.189 0.000 0.330 159 Y C -1.596 174.150 175.900 -0.258 0.000 1.133 159 Y CA -0.737 57.332 58.100 -0.052 0.000 1.152 159 Y CB 0.771 39.212 38.460 -0.032 0.000 1.215 159 Y HN 0.368 nan 8.280 nan 0.000 0.466 160 Y N 3.451 123.785 120.300 0.056 0.000 2.477 160 Y HA 0.557 5.220 4.550 0.188 0.000 0.347 160 Y C -0.613 175.319 175.900 0.053 0.000 0.981 160 Y CA -1.539 56.529 58.100 -0.054 0.000 1.033 160 Y CB 1.860 40.295 38.460 -0.042 0.000 1.245 160 Y HN 0.587 nan 8.280 nan 0.000 0.455 161 I N 2.366 122.986 120.570 0.084 0.000 2.315 161 I HA 0.479 4.762 4.170 0.189 0.000 0.291 161 I C 0.383 176.387 176.117 -0.189 0.000 1.006 161 I CA -0.383 60.842 61.300 -0.125 0.000 1.265 161 I CB 1.239 39.027 38.000 -0.355 0.000 1.387 161 I HN 0.880 nan 8.210 nan 0.000 0.475 162 G N 7.106 115.824 108.800 -0.136 0.000 3.039 162 G HA2 0.470 4.543 3.960 0.189 0.000 0.329 162 G HA3 0.470 4.543 3.960 0.189 0.000 0.329 162 G C -0.633 174.291 174.900 0.040 0.000 1.361 162 G CA -0.304 44.772 45.100 -0.040 0.000 1.088 162 G HN 0.422 nan 8.290 nan 0.000 0.501 163 F N 0.929 120.895 119.950 0.027 0.000 2.412 163 F HA 0.290 4.930 4.527 0.188 0.000 0.348 163 F C 1.742 177.498 175.800 -0.074 0.000 1.102 163 F CA -1.185 56.812 58.000 -0.004 0.000 1.196 163 F CB 2.034 41.039 39.000 0.008 0.000 1.144 163 F HN 0.415 nan 8.300 nan 0.000 0.541 164 R N 1.971 122.494 120.500 0.038 0.000 2.075 164 R HA -0.115 4.338 4.340 0.189 0.000 0.232 164 R C 0.717 176.722 176.300 -0.490 0.000 1.126 164 R CA 1.880 57.762 56.100 -0.364 0.000 0.963 164 R CB -0.282 29.572 30.300 -0.743 0.000 0.858 164 R HN 0.717 nan 8.270 nan 0.000 0.435 165 Y N -1.155 119.233 120.300 0.147 0.000 2.500 165 Y HA 0.296 4.958 4.550 0.187 0.000 0.246 165 Y C -0.156 175.835 175.900 0.152 0.000 1.146 165 Y CA -0.555 57.619 58.100 0.123 0.000 1.230 165 Y CB 1.043 39.570 38.460 0.113 0.000 1.214 165 Y HN -0.122 nan 8.280 nan 0.000 0.526 166 V N -4.307 115.737 119.914 0.216 0.000 3.159 166 V HA 0.472 4.705 4.120 0.189 0.000 0.308 166 V C -0.510 175.660 176.094 0.125 0.000 1.190 166 V CA -1.371 61.001 62.300 0.120 0.000 1.037 166 V CB 1.561 33.435 31.823 0.086 0.000 1.060 166 V HN -0.044 nan 8.190 nan 0.000 0.437 167 H N 2.506 121.693 119.070 0.195 0.000 2.732 167 H HA 0.356 5.025 4.556 0.189 0.000 0.351 167 H C -2.322 173.131 175.328 0.208 0.000 1.090 167 H CA -0.966 55.176 56.048 0.156 0.000 1.431 167 H CB 1.360 31.180 29.762 0.096 0.000 1.447 167 H HN 0.585 nan 8.280 nan 0.000 0.582 168 P HA 0.130 nan 4.420 nan 0.000 0.282 168 P C 0.065 177.428 177.300 0.104 0.000 1.274 168 P CA -0.291 62.901 63.100 0.152 0.000 0.770 168 P CB 0.844 32.554 31.700 0.017 0.000 0.867 169 L N 2.566 123.859 121.223 0.117 0.000 2.473 169 L HA 0.047 4.500 4.340 0.189 0.000 0.268 169 L C 2.156 179.030 176.870 0.007 0.000 1.215 169 L CA -0.027 54.839 54.840 0.042 0.000 0.823 169 L CB -0.323 41.736 42.059 0.001 0.000 1.099 169 L HN 0.377 nan 8.230 nan 0.000 0.483 170 T N -0.222 114.324 114.554 -0.013 0.000 2.699 170 T HA -0.190 4.273 4.350 0.189 0.000 0.268 170 T C 1.556 176.180 174.700 -0.127 0.000 1.036 170 T CA 1.719 63.796 62.100 -0.038 0.000 1.147 170 T CB -0.145 68.703 68.868 -0.034 0.000 0.862 170 T HN 0.560 nan 8.240 nan 0.000 0.446 171 E N 1.291 121.406 120.200 -0.141 0.000 2.077 171 E HA -0.108 4.355 4.350 0.189 0.000 0.193 171 E C 2.270 178.707 176.600 -0.272 0.000 0.989 171 E CA 1.119 57.354 56.400 -0.275 0.000 0.800 171 E CB -0.272 29.407 29.700 -0.035 0.000 0.746 171 E HN 0.626 nan 8.360 nan 0.000 0.452 172 E N 0.397 120.544 120.200 -0.089 0.000 2.072 172 E HA -0.133 4.330 4.350 0.189 0.000 0.191 172 E C 2.080 178.643 176.600 -0.062 0.000 0.985 172 E CA 0.931 57.310 56.400 -0.034 0.000 0.801 172 E CB -0.188 29.548 29.700 0.059 0.000 0.750 172 E HN 0.281 nan 8.360 nan 0.000 0.452 173 A N 1.432 124.215 122.820 -0.061 0.000 1.902 173 A HA -0.172 4.261 4.320 0.189 0.000 0.217 173 A C 2.207 179.708 177.584 -0.139 0.000 1.181 173 A CA 1.094 53.113 52.037 -0.030 0.000 0.623 173 A CB -0.602 18.407 19.000 0.014 0.000 0.818 173 A HN 0.129 nan 8.150 nan 0.000 0.443 174 I N -0.768 119.667 120.570 -0.225 0.000 2.226 174 I HA -0.260 4.023 4.170 0.189 0.000 0.245 174 I C 2.559 178.524 176.117 -0.253 0.000 1.100 174 I CA 1.795 62.937 61.300 -0.264 0.000 1.374 174 I CB -0.385 37.244 38.000 -0.618 0.000 1.057 174 I HN 0.517 nan 8.210 nan 0.000 0.413 175 E N 0.985 121.009 120.200 -0.294 0.000 2.085 175 E HA -0.297 4.167 4.350 0.189 0.000 0.194 175 E C 2.140 178.721 176.600 -0.031 0.000 0.994 175 E CA 1.457 57.806 56.400 -0.085 0.000 0.801 175 E CB 0.012 29.696 29.700 -0.027 0.000 0.743 175 E HN 0.416 nan 8.360 nan 0.000 0.453 176 E N -0.296 119.878 120.200 -0.043 0.000 2.107 176 E HA -0.173 4.290 4.350 0.189 0.000 0.191 176 E C 2.074 178.655 176.600 -0.033 0.000 0.982 176 E CA 0.901 57.312 56.400 0.017 0.000 0.809 176 E CB 0.029 29.793 29.700 0.107 0.000 0.756 176 E HN 0.346 nan 8.360 nan 0.000 0.459 177 M N 0.416 119.862 119.600 -0.256 0.000 2.132 177 M HA -0.139 4.454 4.480 0.189 0.000 0.263 177 M C 2.087 178.299 176.300 -0.148 0.000 1.065 177 M CA 1.234 56.270 55.300 -0.439 0.000 1.122 177 M CB -0.091 32.127 32.600 -0.636 0.000 1.365 177 M HN 0.002 nan 8.290 nan 0.000 0.411 178 E N 0.385 120.561 120.200 -0.039 0.000 2.072 178 E HA -0.150 4.313 4.350 0.189 0.000 0.191 178 E C 2.077 178.699 176.600 0.037 0.000 0.985 178 E CA 1.061 57.490 56.400 0.049 0.000 0.801 178 E CB -0.232 29.556 29.700 0.148 0.000 0.750 178 E HN 0.533 nan 8.360 nan 0.000 0.452 179 R N 0.806 121.325 120.500 0.033 0.000 2.152 179 R HA -0.096 4.358 4.340 0.189 0.000 0.232 179 R C 1.390 177.709 176.300 0.032 0.000 1.117 179 R CA 0.902 57.023 56.100 0.036 0.000 0.981 179 R CB -0.064 30.259 30.300 0.037 0.000 0.870 179 R HN 0.134 nan 8.270 nan 0.000 0.451 180 D N -0.213 120.208 120.400 0.035 0.000 2.355 180 D HA 0.016 4.769 4.640 0.189 0.000 0.218 180 D C 0.818 177.130 176.300 0.021 0.000 1.004 180 D CA 0.724 54.752 54.000 0.046 0.000 0.880 180 D CB 0.172 41.038 40.800 0.109 0.000 0.911 180 D HN 0.361 nan 8.370 nan 0.000 0.528 181 G N 1.601 110.407 108.800 0.009 0.000 2.338 181 G HA2 -0.294 3.780 3.960 0.189 0.000 0.296 181 G HA3 -0.294 3.780 3.960 0.189 0.000 0.296 181 G C 0.247 175.135 174.900 -0.020 0.000 1.040 181 G CA -0.010 45.090 45.100 -0.001 0.000 1.004 181 G HN 0.294 nan 8.290 nan 0.000 0.509 182 L N -0.993 120.204 121.223 -0.043 0.000 2.464 182 L HA 0.322 4.776 4.340 0.189 0.000 0.264 182 L C 1.651 178.472 176.870 -0.082 0.000 1.199 182 L CA -0.268 54.531 54.840 -0.068 0.000 0.818 182 L CB 0.473 42.462 42.059 -0.117 0.000 1.102 182 L HN 0.337 nan 8.230 nan 0.000 0.473 183 E N 0.553 120.703 120.200 -0.082 0.000 2.201 183 E HA 0.118 4.581 4.350 0.189 0.000 0.193 183 E C 0.188 176.725 176.600 -0.105 0.000 0.957 183 E CA 0.314 56.668 56.400 -0.077 0.000 0.858 183 E CB 0.480 30.144 29.700 -0.059 0.000 0.816 183 E HN 0.386 nan 8.360 nan 0.000 0.475 184 R N 0.514 120.943 120.500 -0.118 0.000 2.514 184 R HA 0.627 5.080 4.340 0.189 0.000 0.301 184 R C -1.145 175.017 176.300 -0.229 0.000 0.962 184 R CA -0.406 55.617 56.100 -0.130 0.000 0.882 184 R CB 2.054 32.322 30.300 -0.053 0.000 1.143 184 R HN -0.015 nan 8.270 nan 0.000 0.452 185 A N 4.546 127.151 122.820 -0.359 0.000 2.357 185 A HA 0.565 4.998 4.320 0.189 0.000 0.295 185 A C -0.629 176.791 177.584 -0.274 0.000 1.121 185 A CA -0.646 51.005 52.037 -0.643 0.000 0.742 185 A CB 0.788 18.760 19.000 -1.713 0.000 1.181 185 A HN 0.658 nan 8.150 nan 0.000 0.454 186 I N 2.499 123.048 120.570 -0.036 0.000 2.382 186 I HA 0.448 4.731 4.170 0.189 0.000 0.286 186 I C 0.674 176.982 176.117 0.319 0.000 1.002 186 I CA -0.505 60.897 61.300 0.170 0.000 1.135 186 I CB 2.015 40.042 38.000 0.044 0.000 1.288 186 I HN 0.721 nan 8.210 nan 0.000 0.448 187 A N 7.602 130.727 122.820 0.509 0.000 2.539 187 A HA 0.266 4.699 4.320 0.189 0.000 0.306 187 A C -0.479 177.301 177.584 0.327 0.000 1.392 187 A CA -0.000 52.331 52.037 0.491 0.000 1.060 187 A CB -0.343 18.931 19.000 0.456 0.000 1.134 187 A HN 0.743 nan 8.150 nan 0.000 0.542 188 F N 4.018 124.052 119.950 0.141 0.000 2.303 188 F HA 0.222 4.861 4.527 0.186 0.000 0.368 188 F C 0.886 176.789 175.800 0.171 0.000 1.105 188 F CA -0.689 57.356 58.000 0.075 0.000 1.153 188 F CB 0.576 39.572 39.000 -0.006 0.000 1.362 188 F HN 0.522 nan 8.300 nan 0.000 0.511 189 T N 3.738 118.625 114.554 0.555 0.000 2.940 189 T HA -0.024 4.439 4.350 0.189 0.000 0.309 189 T C 0.846 175.766 174.700 0.368 0.000 1.056 189 T CA -0.156 62.206 62.100 0.437 0.000 1.137 189 T CB 0.926 70.094 68.868 0.500 0.000 0.976 189 T HN 0.647 nan 8.240 nan 0.000 0.547 190 Q N 3.048 122.949 119.800 0.168 0.000 2.246 190 Q HA 0.123 4.576 4.340 0.189 0.000 0.202 190 Q C -0.940 175.070 176.000 0.016 0.000 0.883 190 Q CA 0.252 56.109 55.803 0.090 0.000 0.952 190 Q CB 0.210 28.912 28.738 -0.061 0.000 1.078 190 Q HN 0.727 nan 8.270 nan 0.000 0.493 191 Y N 0.392 120.822 120.300 0.216 0.000 2.385 191 Y HA 0.223 4.885 4.550 0.187 0.000 0.341 191 Y C -1.448 174.365 175.900 -0.145 0.000 0.965 191 Y CA -2.288 55.867 58.100 0.091 0.000 1.180 191 Y CB 1.249 39.779 38.460 0.116 0.000 1.139 191 Y HN 0.019 nan 8.280 nan 0.000 0.502 192 P HA -0.163 nan 4.420 nan 0.000 0.216 192 P C -0.301 176.814 177.300 -0.308 0.000 1.150 192 P CA 1.374 63.863 63.100 -1.018 0.000 0.837 192 P CB 0.279 31.438 31.700 -0.903 0.000 0.786 193 Q N -0.465 119.326 119.800 -0.015 0.000 2.307 193 Q HA 0.189 4.642 4.340 0.189 0.000 0.262 193 Q C -0.981 175.199 176.000 0.299 0.000 0.961 193 Q CA -1.115 54.767 55.803 0.131 0.000 0.882 193 Q CB 0.658 29.422 28.738 0.043 0.000 1.264 193 Q HN 0.192 nan 8.270 nan 0.000 0.446 194 Y N 1.872 122.278 120.300 0.176 0.000 2.526 194 Y HA 0.210 4.867 4.550 0.180 0.000 0.330 194 Y C -0.329 175.675 175.900 0.173 0.000 1.156 194 Y CA 0.687 58.884 58.100 0.161 0.000 1.419 194 Y CB 0.967 39.502 38.460 0.124 0.000 1.250 194 Y HN 0.754 nan 8.280 nan 0.000 0.540 195 S N 4.352 119.815 115.700 -0.396 0.000 2.541 195 S HA 0.274 4.858 4.470 0.189 0.000 0.280 195 S C 0.183 174.447 174.600 -0.561 0.000 1.112 195 S CA -0.948 57.075 58.200 -0.294 0.000 0.925 195 S CB 0.672 63.611 63.200 -0.435 0.000 1.067 195 S HN 0.962 nan 8.310 nan 0.000 0.479 196 C N 2.634 121.805 119.300 -0.215 0.000 2.432 196 C HA -0.003 4.571 4.460 0.189 0.000 0.282 196 C C 2.722 177.599 174.990 -0.189 0.000 1.388 196 C CA 1.104 60.040 59.018 -0.137 0.000 1.777 196 C CB -1.692 26.069 27.740 0.035 0.000 1.882 196 C HN 0.937 nan 8.230 nan 0.000 0.520 197 S N 0.598 116.162 115.700 -0.228 0.000 2.496 197 S HA -0.061 4.522 4.470 0.189 0.000 0.224 197 S C 1.342 175.800 174.600 -0.237 0.000 0.996 197 S CA 1.360 59.446 58.200 -0.190 0.000 0.927 197 S CB -0.535 62.554 63.200 -0.184 0.000 0.774 197 S HN 0.777 nan 8.310 nan 0.000 0.524 198 T N -0.948 113.354 114.554 -0.420 0.000 3.571 198 T HA 0.138 4.601 4.350 0.189 0.000 0.217 198 T C 1.825 176.241 174.700 -0.474 0.000 0.925 198 T CA 0.894 62.625 62.100 -0.615 0.000 1.376 198 T CB -1.197 66.901 68.868 -1.284 0.000 1.375 198 T HN 0.138 nan 8.240 nan 0.000 0.404 199 T N 1.716 115.941 114.554 -0.548 0.000 2.684 199 T HA 0.054 4.517 4.350 0.189 0.000 0.267 199 T C 2.225 176.790 174.700 -0.226 0.000 1.036 199 T CA 1.633 63.576 62.100 -0.262 0.000 1.148 199 T CB -1.223 67.471 68.868 -0.290 0.000 0.863 199 T HN 0.614 nan 8.240 nan 0.000 0.436 200 G N 0.634 109.173 108.800 -0.436 0.000 2.476 200 G HA2 -0.259 3.815 3.960 0.189 0.000 0.218 200 G HA3 -0.259 3.815 3.960 0.189 0.000 0.218 200 G C 1.868 176.760 174.900 -0.013 0.000 1.164 200 G CA 1.388 46.428 45.100 -0.100 0.000 0.768 200 G HN 0.535 nan 8.290 nan 0.000 0.560 201 S N 0.054 115.715 115.700 -0.064 0.000 2.368 201 S HA -0.095 4.489 4.470 0.189 0.000 0.225 201 S C 2.646 177.246 174.600 0.001 0.000 1.030 201 S CA 1.880 60.069 58.200 -0.017 0.000 0.999 201 S CB -0.377 62.808 63.200 -0.025 0.000 0.844 201 S HN 0.297 nan 8.310 nan 0.000 0.459 202 S N 1.284 116.986 115.700 0.004 0.000 2.383 202 S HA 0.103 4.686 4.470 0.189 0.000 0.227 202 S C 1.754 176.408 174.600 0.090 0.000 1.026 202 S CA 1.152 59.380 58.200 0.045 0.000 0.981 202 S CB -0.393 62.872 63.200 0.108 0.000 0.818 202 S HN 0.476 nan 8.310 nan 0.000 0.472 203 L N 1.566 122.860 121.223 0.119 0.000 2.093 203 L HA -0.099 4.354 4.340 0.189 0.000 0.208 203 L C 2.091 179.094 176.870 0.222 0.000 1.085 203 L CA 0.829 55.794 54.840 0.208 0.000 0.755 203 L CB -0.704 41.476 42.059 0.202 0.000 0.904 203 L HN 0.253 nan 8.230 nan 0.000 0.435 204 N N 0.597 119.389 118.700 0.154 0.000 2.166 204 N HA -0.152 4.701 4.740 0.189 0.000 0.186 204 N C 1.889 177.466 175.510 0.112 0.000 1.019 204 N CA 1.489 54.629 53.050 0.150 0.000 0.856 204 N CB -0.285 38.268 38.487 0.110 0.000 0.993 204 N HN 0.303 nan 8.380 nan 0.000 0.426 205 A N 1.160 124.014 122.820 0.057 0.000 1.933 205 A HA -0.079 4.354 4.320 0.189 0.000 0.218 205 A C 2.302 179.870 177.584 -0.027 0.000 1.175 205 A CA 0.904 52.947 52.037 0.011 0.000 0.628 205 A CB -0.590 18.402 19.000 -0.013 0.000 0.814 205 A HN 0.223 nan 8.150 nan 0.000 0.444 206 I N -2.009 118.536 120.570 -0.041 0.000 2.202 206 I HA -0.238 4.045 4.170 0.189 0.000 0.242 206 I C 2.504 178.436 176.117 -0.309 0.000 1.091 206 I CA 1.788 62.985 61.300 -0.172 0.000 1.368 206 I CB -0.542 37.337 38.000 -0.202 0.000 1.058 206 I HN 0.553 nan 8.210 nan 0.000 0.410 207 Y N 2.182 122.195 120.300 -0.479 0.000 2.128 207 Y HA -0.230 4.433 4.550 0.189 0.000 0.284 207 Y C 2.721 178.430 175.900 -0.319 0.000 1.154 207 Y CA 1.526 59.214 58.100 -0.688 0.000 1.149 207 Y CB -0.379 37.811 38.460 -0.449 0.000 0.976 207 Y HN -0.063 nan 8.280 nan 0.000 0.505 208 R N -1.042 119.230 120.500 -0.380 0.000 2.120 208 R HA -0.231 4.222 4.340 0.189 0.000 0.234 208 R C 2.164 178.272 176.300 -0.319 0.000 1.123 208 R CA 1.665 57.542 56.100 -0.371 0.000 0.975 208 R CB -0.933 29.309 30.300 -0.095 0.000 0.866 208 R HN 0.542 nan 8.270 nan 0.000 0.446 209 Y N 0.477 120.564 120.300 -0.355 0.000 2.097 209 Y HA -0.307 4.356 4.550 0.189 0.000 0.282 209 Y C 1.766 177.421 175.900 -0.408 0.000 1.152 209 Y CA 1.568 59.446 58.100 -0.371 0.000 1.136 209 Y CB -0.606 37.581 38.460 -0.456 0.000 0.975 209 Y HN 0.000 nan 8.280 nan 0.000 0.498 210 Y N 0.088 120.137 120.300 -0.418 0.000 2.242 210 Y HA -0.218 4.445 4.550 0.188 0.000 0.291 210 Y C 2.768 178.417 175.900 -0.418 0.000 1.137 210 Y CA 1.530 59.382 58.100 -0.413 0.000 1.181 210 Y CB -0.561 37.763 38.460 -0.226 0.000 0.989 210 Y HN 0.249 nan 8.280 nan 0.000 0.527 211 N N 0.899 119.368 118.700 -0.385 0.000 2.223 211 N HA -0.211 4.643 4.740 0.189 0.000 0.185 211 N C 1.733 177.082 175.510 -0.269 0.000 1.016 211 N CA 1.700 54.526 53.050 -0.374 0.000 0.863 211 N CB 0.006 38.102 38.487 -0.652 0.000 0.983 211 N HN 0.654 nan 8.380 nan 0.000 0.429 212 Q N -0.297 119.319 119.800 -0.307 0.000 2.163 212 Q HA 0.036 4.489 4.340 0.189 0.000 0.198 212 Q C 1.874 177.725 176.000 -0.249 0.000 0.954 212 Q CA 0.844 56.505 55.803 -0.235 0.000 0.851 212 Q CB -0.392 28.221 28.738 -0.209 0.000 0.928 212 Q HN 0.026 nan 8.270 nan 0.000 0.459 213 V N 1.305 120.988 119.914 -0.385 0.000 3.380 213 V HA 0.137 4.371 4.120 0.189 0.000 0.268 213 V C 0.866 176.847 176.094 -0.188 0.000 1.168 213 V CA 1.244 63.337 62.300 -0.346 0.000 1.156 213 V CB -0.907 30.557 31.823 -0.597 0.000 0.785 213 V HN 0.694 nan 8.190 nan 0.000 0.487 214 G N 2.270 110.978 108.800 -0.155 0.000 2.367 214 G HA2 -0.270 3.803 3.960 0.189 0.000 0.295 214 G HA3 -0.270 3.803 3.960 0.189 0.000 0.295 214 G C 0.050 174.928 174.900 -0.036 0.000 1.019 214 G CA 0.717 45.769 45.100 -0.080 0.000 1.224 214 G HN 1.128 nan 8.290 nan 0.000 0.510 215 R N -1.655 118.844 120.500 -0.001 0.000 3.329 215 R HA 0.431 4.884 4.340 0.189 0.000 0.251 215 R C -0.564 175.808 176.300 0.121 0.000 1.023 215 R CA -1.352 54.779 56.100 0.052 0.000 1.009 215 R CB 0.620 30.953 30.300 0.055 0.000 1.250 215 R HN 0.014 nan 8.270 nan 0.000 0.518 216 K N 1.624 122.069 120.400 0.074 0.000 2.180 216 K HA 0.308 4.741 4.320 0.189 0.000 0.251 216 K C -2.176 174.430 176.600 0.010 0.000 1.014 216 K CA -1.858 54.442 56.287 0.022 0.000 0.913 216 K CB 0.276 32.777 32.500 0.002 0.000 1.008 216 K HN 0.436 nan 8.250 nan 0.000 0.490 217 P HA 0.084 nan 4.420 nan 0.000 0.272 217 P C 0.418 177.756 177.300 0.062 0.000 1.223 217 P CA -0.029 62.983 63.100 -0.147 0.000 0.784 217 P CB 0.438 31.969 31.700 -0.282 0.000 0.923 218 T N -2.587 112.053 114.554 0.145 0.000 3.069 218 T HA 0.324 4.788 4.350 0.189 0.000 0.252 218 T C 0.519 175.234 174.700 0.025 0.000 1.053 218 T CA 0.076 62.222 62.100 0.077 0.000 0.964 218 T CB -0.404 68.517 68.868 0.089 0.000 1.005 218 T HN 0.216 nan 8.240 nan 0.000 0.532 219 M N 0.748 120.351 119.600 0.006 0.000 2.602 219 M HA 0.525 5.118 4.480 0.189 0.000 0.312 219 M C -0.909 175.322 176.300 -0.115 0.000 1.181 219 M CA -1.040 54.196 55.300 -0.108 0.000 0.910 219 M CB 2.304 34.749 32.600 -0.258 0.000 1.723 219 M HN -0.285 nan 8.290 nan 0.000 0.459 220 K N 1.321 121.652 120.400 -0.115 0.000 2.349 220 K HA 0.242 4.675 4.320 0.189 0.000 0.289 220 K C -1.466 175.107 176.600 -0.046 0.000 1.064 220 K CA 0.121 56.378 56.287 -0.050 0.000 0.947 220 K CB 0.460 32.941 32.500 -0.033 0.000 1.007 220 K HN 0.444 nan 8.250 nan 0.000 0.478 221 W N 1.343 122.635 121.300 -0.014 0.000 2.359 221 W HA 0.280 5.053 4.660 0.188 0.000 0.344 221 W C 0.512 177.148 176.519 0.195 0.000 1.170 221 W CA 0.185 57.594 57.345 0.106 0.000 1.296 221 W CB 1.525 31.029 29.460 0.074 0.000 1.197 221 W HN 0.656 nan 8.180 nan 0.000 0.618 222 S N 0.096 116.237 115.700 0.734 0.000 2.615 222 S HA 0.672 5.255 4.470 0.189 0.000 0.268 222 S C -1.128 173.789 174.600 0.527 0.000 1.146 222 S CA -0.933 57.638 58.200 0.618 0.000 0.818 222 S CB 1.763 65.250 63.200 0.478 0.000 1.111 222 S HN 0.499 nan 8.310 nan 0.000 0.465 223 T N 0.284 114.998 114.554 0.268 0.000 2.900 223 T HA 0.661 5.124 4.350 0.189 0.000 0.303 223 T C -1.602 173.042 174.700 -0.094 0.000 1.142 223 T CA -0.756 61.330 62.100 -0.023 0.000 1.007 223 T CB 1.076 69.699 68.868 -0.407 0.000 1.156 223 T HN 0.681 nan 8.240 nan 0.000 0.490 224 I N 4.743 125.212 120.570 -0.168 0.000 2.442 224 I HA 0.261 4.544 4.170 0.189 0.000 0.279 224 I C 0.985 177.215 176.117 0.188 0.000 1.081 224 I CA -0.553 60.667 61.300 -0.132 0.000 1.197 224 I CB 1.023 38.711 38.000 -0.519 0.000 1.394 224 I HN 0.742 nan 8.210 nan 0.000 0.488 225 D N 5.981 126.500 120.400 0.199 0.000 2.347 225 D HA -0.051 4.702 4.640 0.189 0.000 0.213 225 D C 0.582 177.166 176.300 0.474 0.000 0.985 225 D CA 0.223 54.412 54.000 0.315 0.000 0.879 225 D CB 0.576 41.505 40.800 0.215 0.000 0.919 225 D HN 0.555 nan 8.370 nan 0.000 0.526 226 R N -1.070 119.721 120.500 0.484 0.000 2.739 226 R HA 0.330 4.783 4.340 0.189 0.000 0.266 226 R C -1.714 174.956 176.300 0.616 0.000 1.044 226 R CA -1.038 55.359 56.100 0.494 0.000 0.885 226 R CB 0.231 30.735 30.300 0.340 0.000 1.260 226 R HN 0.158 nan 8.270 nan 0.000 0.477 227 W N 0.857 122.304 121.300 0.246 0.000 0.818 227 W HA 0.233 5.016 4.660 0.204 0.000 0.322 227 W C -2.651 174.010 176.519 0.237 0.000 0.895 227 W CA -1.477 56.009 57.345 0.235 0.000 1.174 227 W CB -0.251 29.363 29.460 0.256 0.000 1.212 227 W HN 0.515 nan 8.180 nan 0.000 0.497 228 P HA -0.136 nan 4.420 nan 0.000 0.220 228 P C 1.185 178.555 177.300 0.117 0.000 1.148 228 P CA 2.308 65.440 63.100 0.053 0.000 0.803 228 P CB 0.035 31.760 31.700 0.041 0.000 0.782 229 T N -5.529 109.140 114.554 0.193 0.000 3.252 229 T HA 0.064 4.527 4.350 0.189 0.000 0.286 229 T C 0.568 175.412 174.700 0.241 0.000 1.013 229 T CA -0.545 61.658 62.100 0.173 0.000 0.914 229 T CB -1.115 67.814 68.868 0.101 0.000 1.131 229 T HN 0.098 nan 8.240 nan 0.000 0.529 230 H N 3.206 122.456 119.070 0.299 0.000 3.070 230 H HA -0.044 4.624 4.556 0.187 0.000 0.313 230 H C 1.766 177.239 175.328 0.242 0.000 0.997 230 H CA 0.847 57.081 56.048 0.309 0.000 1.438 230 H CB 0.663 30.654 29.762 0.382 0.000 1.455 230 H HN 0.553 nan 8.280 nan 0.000 0.575 231 H N 5.245 124.164 119.070 -0.252 0.000 2.426 231 H HA -0.143 4.525 4.556 0.187 0.000 0.298 231 H C 1.461 176.834 175.328 0.075 0.000 1.107 231 H CA 1.460 57.460 56.048 -0.080 0.000 1.298 231 H CB -0.091 29.587 29.762 -0.139 0.000 1.377 231 H HN 0.601 nan 8.280 nan 0.000 0.519 232 L N -0.065 120.923 121.223 -0.392 0.000 2.270 232 L HA -0.053 4.400 4.340 0.189 0.000 0.210 232 L C 2.775 179.696 176.870 0.085 0.000 1.104 232 L CA 0.430 55.165 54.840 -0.176 0.000 0.804 232 L CB -0.219 41.756 42.059 -0.141 0.000 0.937 232 L HN 0.188 nan 8.230 nan 0.000 0.450 233 L N 0.093 121.486 121.223 0.283 0.000 2.027 233 L HA -0.186 4.268 4.340 0.189 0.000 0.206 233 L C 2.374 179.343 176.870 0.166 0.000 1.074 233 L CA 1.773 56.778 54.840 0.275 0.000 0.745 233 L CB -0.353 41.999 42.059 0.487 0.000 0.898 233 L HN 0.040 nan 8.230 nan 0.000 0.433 234 I N -0.231 120.470 120.570 0.217 0.000 2.226 234 I HA -0.301 3.983 4.170 0.189 0.000 0.245 234 I C 2.578 178.781 176.117 0.143 0.000 1.100 234 I CA 1.521 62.947 61.300 0.211 0.000 1.374 234 I CB -1.412 36.671 38.000 0.139 0.000 1.057 234 I HN 0.561 nan 8.210 nan 0.000 0.413 235 Q N 0.008 119.854 119.800 0.076 0.000 2.124 235 Q HA -0.201 4.253 4.340 0.189 0.000 0.202 235 Q C 2.604 178.611 176.000 0.012 0.000 0.977 235 Q CA 1.955 57.785 55.803 0.045 0.000 0.850 235 Q CB 0.067 28.817 28.738 0.021 0.000 0.901 235 Q HN 0.506 nan 8.270 nan 0.000 0.429 236 C N -0.257 119.008 119.300 -0.059 0.000 2.432 236 C HA -0.120 4.453 4.460 0.189 0.000 0.277 236 C C 2.280 177.105 174.990 -0.274 0.000 1.249 236 C CA 0.589 59.469 59.018 -0.230 0.000 1.725 236 C CB -1.197 26.336 27.740 -0.344 0.000 2.028 236 C HN 0.564 nan 8.230 nan 0.000 0.477 237 F N 1.311 121.198 119.950 -0.104 0.000 2.102 237 F HA -0.155 4.494 4.527 0.202 0.000 0.298 237 F C 2.609 178.415 175.800 0.011 0.000 1.105 237 F CA 1.229 59.195 58.000 -0.056 0.000 1.239 237 F CB -0.509 38.492 39.000 0.000 0.000 0.991 237 F HN 0.168 nan 8.300 nan 0.000 0.474 238 A N 0.074 123.021 122.820 0.212 0.000 1.883 238 A HA -0.232 4.201 4.320 0.189 0.000 0.217 238 A C 1.837 179.491 177.584 0.117 0.000 1.186 238 A CA 2.199 54.314 52.037 0.130 0.000 0.624 238 A CB -0.860 18.187 19.000 0.078 0.000 0.822 238 A HN 0.282 nan 8.150 nan 0.000 0.444 239 D N -1.006 119.461 120.400 0.112 0.000 2.117 239 D HA -0.137 4.616 4.640 0.189 0.000 0.197 239 D C 1.755 178.186 176.300 0.219 0.000 0.987 239 D CA 1.546 55.628 54.000 0.136 0.000 0.829 239 D CB -0.486 40.395 40.800 0.135 0.000 0.961 239 D HN 0.572 nan 8.370 nan 0.000 0.460 240 H N -0.017 119.081 119.070 0.046 0.000 2.423 240 H HA 0.063 4.733 4.556 0.189 0.000 0.297 240 H C 2.234 177.596 175.328 0.057 0.000 1.075 240 H CA 0.470 56.546 56.048 0.046 0.000 1.342 240 H CB -0.334 29.457 29.762 0.048 0.000 1.395 240 H HN 0.185 nan 8.280 nan 0.000 0.530 241 I N -0.260 120.424 120.570 0.190 0.000 2.202 241 I HA -0.237 4.046 4.170 0.189 0.000 0.242 241 I C 2.052 178.208 176.117 0.064 0.000 1.091 241 I CA 0.904 62.262 61.300 0.097 0.000 1.368 241 I CB -0.214 37.820 38.000 0.057 0.000 1.058 241 I HN 0.148 nan 8.210 nan 0.000 0.410 242 L N 1.013 122.271 121.223 0.057 0.000 2.046 242 L HA -0.240 4.214 4.340 0.189 0.000 0.208 242 L C 2.672 179.540 176.870 -0.004 0.000 1.077 242 L CA 1.725 56.579 54.840 0.024 0.000 0.747 242 L CB -0.670 41.403 42.059 0.023 0.000 0.896 242 L HN 0.324 nan 8.230 nan 0.000 0.432 243 K N -0.221 120.174 120.400 -0.009 0.000 2.211 243 K HA -0.220 4.213 4.320 0.189 0.000 0.203 243 K C 1.890 178.401 176.600 -0.148 0.000 1.050 243 K CA 1.515 57.743 56.287 -0.099 0.000 0.945 243 K CB -0.116 32.335 32.500 -0.082 0.000 0.732 243 K HN 0.065 nan 8.250 nan 0.000 0.451 244 E N 1.399 121.617 120.200 0.030 0.000 2.107 244 E HA -0.002 4.462 4.350 0.189 0.000 0.191 244 E C 1.913 178.658 176.600 0.242 0.000 0.982 244 E CA 0.782 57.288 56.400 0.177 0.000 0.809 244 E CB -0.151 29.659 29.700 0.183 0.000 0.756 244 E HN 0.358 nan 8.360 nan 0.000 0.459 245 L N 0.658 121.984 121.223 0.171 0.000 2.131 245 L HA -0.176 4.277 4.340 0.189 0.000 0.210 245 L C 1.452 178.426 176.870 0.173 0.000 1.092 245 L CA 1.161 56.114 54.840 0.189 0.000 0.759 245 L CB -0.300 41.763 42.059 0.007 0.000 0.903 245 L HN 0.100 nan 8.230 nan 0.000 0.435 246 D N -1.315 119.087 120.400 0.004 0.000 2.310 246 D HA -0.142 4.611 4.640 0.189 0.000 0.212 246 D C 1.914 178.176 176.300 -0.064 0.000 0.965 246 D CA 0.923 54.878 54.000 -0.076 0.000 0.879 246 D CB -0.068 40.612 40.800 -0.200 0.000 0.921 246 D HN 0.351 nan 8.370 nan 0.000 0.510 247 H N -1.166 117.967 119.070 0.105 0.000 2.551 247 H HA 0.104 4.773 4.556 0.188 0.000 0.266 247 H C 0.367 175.685 175.328 -0.017 0.000 0.964 247 H CA -0.016 56.040 56.048 0.013 0.000 1.180 247 H CB -0.050 29.674 29.762 -0.064 0.000 1.408 247 H HN 0.115 nan 8.280 nan 0.000 0.563 248 F N 1.287 121.284 119.950 0.078 0.000 2.380 248 F HA 0.261 4.901 4.527 0.188 0.000 0.325 248 F C -1.538 174.279 175.800 0.028 0.000 1.136 248 F CA -2.379 55.646 58.000 0.041 0.000 1.171 248 F CB 0.207 39.218 39.000 0.019 0.000 1.230 248 F HN -0.119 nan 8.300 nan 0.000 0.554 249 P HA 0.038 nan 4.420 nan 0.000 0.268 249 P C 0.395 177.765 177.300 0.117 0.000 1.205 249 P CA -0.033 63.141 63.100 0.122 0.000 0.771 249 P CB 0.512 32.269 31.700 0.094 0.000 0.858 250 L N 2.691 123.959 121.223 0.075 0.000 2.051 250 L HA -0.257 4.197 4.340 0.189 0.000 0.214 250 L C 1.905 178.799 176.870 0.040 0.000 1.076 250 L CA 2.017 56.888 54.840 0.051 0.000 0.758 250 L CB -1.461 40.618 42.059 0.034 0.000 0.890 250 L HN 0.409 nan 8.230 nan 0.000 0.433 251 E N 0.001 120.225 120.200 0.040 0.000 2.204 251 E HA -0.141 4.323 4.350 0.189 0.000 0.195 251 E C 2.256 178.872 176.600 0.026 0.000 0.990 251 E CA 1.562 57.979 56.400 0.029 0.000 0.821 251 E CB -0.436 29.281 29.700 0.028 0.000 0.750 251 E HN 0.598 nan 8.360 nan 0.000 0.477 252 K N 0.913 121.341 120.400 0.046 0.000 2.353 252 K HA 0.226 4.660 4.320 0.189 0.000 0.195 252 K C 1.775 178.350 176.600 -0.041 0.000 1.031 252 K CA 0.521 56.826 56.287 0.030 0.000 1.079 252 K CB -0.377 32.184 32.500 0.101 0.000 0.857 252 K HN 0.063 nan 8.250 nan 0.000 0.535 253 R N 0.730 121.212 120.500 -0.030 0.000 2.112 253 R HA -0.156 4.297 4.340 0.189 0.000 0.242 253 R C 2.085 178.303 176.300 -0.136 0.000 1.137 253 R CA 2.506 58.545 56.100 -0.102 0.000 0.944 253 R CB -0.415 29.864 30.300 -0.034 0.000 0.857 253 R HN 0.410 nan 8.270 nan 0.000 0.435 254 S N -0.165 115.489 115.700 -0.076 0.000 2.481 254 S HA -0.109 4.474 4.470 0.189 0.000 0.231 254 S C 1.465 176.022 174.600 -0.072 0.000 0.996 254 S CA 1.181 59.343 58.200 -0.063 0.000 0.942 254 S CB -0.005 63.176 63.200 -0.031 0.000 0.768 254 S HN 0.413 nan 8.310 nan 0.000 0.520 255 E N 1.447 121.597 120.200 -0.083 0.000 2.385 255 E HA 0.051 4.515 4.350 0.189 0.000 0.194 255 E C 0.177 176.708 176.600 -0.115 0.000 1.013 255 E CA 0.047 56.402 56.400 -0.074 0.000 0.866 255 E CB -0.073 29.600 29.700 -0.045 0.000 0.832 255 E HN 0.117 nan 8.360 nan 0.000 0.500 256 V N 2.235 122.021 119.914 -0.213 0.000 2.617 256 V HA 0.031 4.265 4.120 0.189 0.000 0.304 256 V C 0.402 176.383 176.094 -0.188 0.000 1.040 256 V CA 0.213 62.326 62.300 -0.312 0.000 1.149 256 V CB 0.758 32.172 31.823 -0.683 0.000 0.914 256 V HN 0.237 nan 8.190 nan 0.000 0.487 257 V N 4.531 124.363 119.914 -0.136 0.000 2.398 257 V HA 0.607 4.841 4.120 0.189 0.000 0.286 257 V C -0.273 175.770 176.094 -0.085 0.000 1.026 257 V CA -0.755 61.500 62.300 -0.075 0.000 0.868 257 V CB 1.392 33.187 31.823 -0.047 0.000 0.982 257 V HN 0.611 nan 8.190 nan 0.000 0.443 258 I N 5.650 126.183 120.570 -0.061 0.000 2.312 258 I HA 0.334 4.617 4.170 0.189 0.000 0.291 258 I C -0.192 175.836 176.117 -0.149 0.000 1.031 258 I CA -0.156 61.044 61.300 -0.166 0.000 1.293 258 I CB 1.071 38.919 38.000 -0.253 0.000 1.403 258 I HN 0.469 nan 8.210 nan 0.000 0.484 259 L N 7.269 128.371 121.223 -0.202 0.000 2.264 259 L HA 0.393 4.846 4.340 0.189 0.000 0.287 259 L C -0.604 176.117 176.870 -0.250 0.000 1.039 259 L CA -0.465 54.295 54.840 -0.133 0.000 0.829 259 L CB 0.422 42.427 42.059 -0.090 0.000 1.211 259 L HN 0.431 nan 8.230 nan 0.000 0.427 260 F N 1.784 121.657 119.950 -0.129 0.000 2.445 260 F HA 0.156 4.808 4.527 0.208 0.000 0.359 260 F C 0.915 176.542 175.800 -0.287 0.000 1.101 260 F CA 0.325 58.187 58.000 -0.229 0.000 1.177 260 F CB 1.337 40.162 39.000 -0.292 0.000 1.110 260 F HN 0.316 nan 8.300 nan 0.000 0.522 261 S N 3.206 118.831 115.700 -0.126 0.000 2.498 261 S HA 0.846 5.429 4.470 0.189 0.000 0.317 261 S C -0.524 173.960 174.600 -0.192 0.000 1.090 261 S CA -0.470 57.635 58.200 -0.159 0.000 1.089 261 S CB 0.472 63.643 63.200 -0.049 0.000 0.997 261 S HN 0.765 nan 8.310 nan 0.000 0.470 262 A N 3.219 125.879 122.820 -0.267 0.000 2.386 262 A HA 0.670 5.103 4.320 0.189 0.000 0.308 262 A C -0.270 177.422 177.584 0.181 0.000 1.128 262 A CA -0.612 51.338 52.037 -0.145 0.000 0.789 262 A CB 0.754 19.608 19.000 -0.243 0.000 1.325 262 A HN 0.831 nan 8.150 nan 0.000 0.437 263 C N 1.297 120.747 119.300 0.250 0.000 2.648 263 C HA 0.430 5.003 4.460 0.189 0.000 0.415 263 C C 1.542 176.903 174.990 0.620 0.000 1.366 263 C CA 0.229 59.471 59.018 0.375 0.000 1.756 263 C CB -0.580 27.337 27.740 0.294 0.000 2.549 263 C HN 0.896 nan 8.230 nan 0.000 0.597 264 S N 2.859 118.912 115.700 0.588 0.000 2.608 264 S HA 0.683 5.266 4.470 0.189 0.000 0.261 264 S C -0.581 174.316 174.600 0.495 0.000 1.314 264 S CA -0.258 58.296 58.200 0.590 0.000 0.992 264 S CB 0.319 63.868 63.200 0.582 0.000 0.935 264 S HN 0.596 nan 8.310 nan 0.000 0.564 265 L N 1.895 123.261 121.223 0.239 0.000 2.393 265 L HA 0.504 4.957 4.340 0.189 0.000 0.260 265 L C -2.554 174.008 176.870 -0.513 0.000 1.002 265 L CA -2.524 52.215 54.840 -0.168 0.000 0.818 265 L CB 2.393 44.334 42.059 -0.198 0.000 1.369 265 L HN 0.475 nan 8.230 nan 0.000 0.412 266 P HA 0.146 nan 4.420 nan 0.000 0.271 266 P C 0.457 177.464 177.300 -0.489 0.000 1.218 266 P CA -0.399 62.018 63.100 -1.138 0.000 0.780 266 P CB 0.524 31.606 31.700 -1.031 0.000 0.901 267 M N 1.567 120.980 119.600 -0.313 0.000 2.279 267 M HA -0.123 4.470 4.480 0.189 0.000 0.264 267 M C 1.823 178.025 176.300 -0.164 0.000 1.062 267 M CA 1.835 57.028 55.300 -0.179 0.000 1.099 267 M CB -1.851 30.691 32.600 -0.097 0.000 1.394 267 M HN 0.412 nan 8.290 nan 0.000 0.426 268 S N -0.417 115.172 115.700 -0.184 0.000 2.399 268 S HA -0.078 4.505 4.470 0.189 0.000 0.231 268 S C 1.977 176.495 174.600 -0.137 0.000 1.022 268 S CA 1.346 59.463 58.200 -0.138 0.000 0.983 268 S CB -0.948 62.173 63.200 -0.132 0.000 0.803 268 S HN 0.288 nan 8.310 nan 0.000 0.480 269 V N 1.422 121.224 119.914 -0.187 0.000 2.346 269 V HA -0.058 4.175 4.120 0.189 0.000 0.244 269 V C 2.664 178.688 176.094 -0.117 0.000 1.037 269 V CA 1.300 63.507 62.300 -0.156 0.000 1.029 269 V CB -0.671 31.027 31.823 -0.207 0.000 0.663 269 V HN 0.436 nan 8.190 nan 0.000 0.454 270 V N 0.937 120.769 119.914 -0.137 0.000 2.332 270 V HA -0.256 3.977 4.120 0.189 0.000 0.248 270 V C 2.189 178.240 176.094 -0.070 0.000 1.055 270 V CA 2.134 64.373 62.300 -0.102 0.000 1.038 270 V CB -0.850 30.892 31.823 -0.136 0.000 0.651 270 V HN 0.584 nan 8.190 nan 0.000 0.450 271 N N 0.584 119.239 118.700 -0.075 0.000 2.520 271 N HA -0.123 4.730 4.740 0.189 0.000 0.185 271 N C 1.771 177.258 175.510 -0.039 0.000 1.068 271 N CA 0.944 53.963 53.050 -0.052 0.000 0.911 271 N CB -0.293 38.163 38.487 -0.052 0.000 0.961 271 N HN 0.697 nan 8.380 nan 0.000 0.446 272 R N -0.802 119.674 120.500 -0.040 0.000 2.300 272 R HA 0.234 4.688 4.340 0.189 0.000 0.199 272 R C 0.794 177.088 176.300 -0.011 0.000 0.920 272 R CA 0.845 56.930 56.100 -0.026 0.000 1.046 272 R CB 0.226 30.509 30.300 -0.028 0.000 0.984 272 R HN -0.019 nan 8.270 nan 0.000 0.493 273 G N 0.762 109.556 108.800 -0.009 0.000 2.151 273 G HA2 -0.204 3.869 3.960 0.189 0.000 0.140 273 G HA3 -0.204 3.869 3.960 0.189 0.000 0.140 273 G C -0.736 174.181 174.900 0.029 0.000 1.020 273 G CA -0.166 44.938 45.100 0.006 0.000 0.688 273 G HN 0.398 nan 8.290 nan 0.000 0.500 274 D N 0.868 121.285 120.400 0.029 0.000 2.487 274 D HA 0.171 4.924 4.640 0.189 0.000 0.243 274 D C -0.486 175.882 176.300 0.112 0.000 1.154 274 D CA -0.601 53.444 54.000 0.075 0.000 0.876 274 D CB 1.346 42.170 40.800 0.041 0.000 1.161 274 D HN 0.126 nan 8.370 nan 0.000 0.478 275 P HA -0.130 nan 4.420 nan 0.000 0.220 275 P C 1.107 178.528 177.300 0.200 0.000 1.148 275 P CA 0.577 63.776 63.100 0.165 0.000 0.803 275 P CB 0.019 31.833 31.700 0.190 0.000 0.782 276 Y N 1.916 122.278 120.300 0.105 0.000 2.002 276 Y HA -0.251 4.443 4.550 0.239 0.000 0.268 276 Y C -0.751 175.215 175.900 0.111 0.000 1.177 276 Y CA 2.610 60.767 58.100 0.094 0.000 1.111 276 Y CB -2.018 36.471 38.460 0.048 0.000 0.952 276 Y HN 0.070 nan 8.280 nan 0.000 0.491 277 P HA -0.253 nan 4.420 nan 0.000 0.215 277 P C 1.603 178.921 177.300 0.029 0.000 1.163 277 P CA 2.478 65.565 63.100 -0.021 0.000 0.894 277 P CB -0.259 31.395 31.700 -0.077 0.000 0.791 278 Q N 0.173 119.986 119.800 0.023 0.000 2.124 278 Q HA -0.214 4.240 4.340 0.189 0.000 0.202 278 Q C 1.943 177.942 176.000 -0.002 0.000 0.977 278 Q CA 1.762 57.578 55.803 0.022 0.000 0.850 278 Q CB -0.392 28.362 28.738 0.027 0.000 0.901 278 Q HN 0.387 nan 8.270 nan 0.000 0.429 279 E N -0.564 119.629 120.200 -0.011 0.000 2.072 279 E HA -0.102 4.361 4.350 0.189 0.000 0.190 279 E C 2.152 178.694 176.600 -0.096 0.000 0.982 279 E CA 1.117 57.504 56.400 -0.023 0.000 0.803 279 E CB 0.139 29.859 29.700 0.034 0.000 0.755 279 E HN 0.149 nan 8.360 nan 0.000 0.453 280 V N 1.227 121.027 119.914 -0.189 0.000 2.343 280 V HA -0.250 3.983 4.120 0.189 0.000 0.247 280 V C 2.275 178.240 176.094 -0.216 0.000 1.051 280 V CA 1.811 63.955 62.300 -0.259 0.000 1.036 280 V CB -0.415 31.189 31.823 -0.365 0.000 0.654 280 V HN 0.193 nan 8.190 nan 0.000 0.451 281 S N 0.101 115.731 115.700 -0.116 0.000 2.382 281 S HA -0.174 4.410 4.470 0.189 0.000 0.228 281 S C 2.211 176.731 174.600 -0.134 0.000 1.027 281 S CA 1.381 59.520 58.200 -0.103 0.000 0.991 281 S CB -0.454 62.746 63.200 -0.000 0.000 0.823 281 S HN 0.666 nan 8.310 nan 0.000 0.469 282 A N 1.430 124.191 122.820 -0.097 0.000 1.877 282 A HA -0.115 4.318 4.320 0.189 0.000 0.216 282 A C 2.345 179.853 177.584 -0.127 0.000 1.186 282 A CA 2.059 54.049 52.037 -0.079 0.000 0.620 282 A CB -1.408 17.573 19.000 -0.032 0.000 0.822 282 A HN 0.480 nan 8.150 nan 0.000 0.443 283 T N -0.154 114.307 114.554 -0.156 0.000 2.684 283 T HA -0.144 4.320 4.350 0.189 0.000 0.267 283 T C 1.877 176.369 174.700 -0.347 0.000 1.036 283 T CA 1.654 63.644 62.100 -0.184 0.000 1.148 283 T CB -0.556 68.198 68.868 -0.191 0.000 0.863 283 T HN 0.151 nan 8.240 nan 0.000 0.436 284 V N 1.420 121.023 119.914 -0.519 0.000 2.287 284 V HA -0.216 4.017 4.120 0.189 0.000 0.248 284 V C 2.693 178.351 176.094 -0.726 0.000 1.053 284 V CA 1.879 63.625 62.300 -0.924 0.000 1.027 284 V CB -0.732 30.488 31.823 -1.005 0.000 0.646 284 V HN 0.354 nan 8.190 nan 0.000 0.447 285 Q N 0.136 119.688 119.800 -0.413 0.000 2.096 285 Q HA -0.197 4.256 4.340 0.189 0.000 0.204 285 Q C 2.252 178.112 176.000 -0.234 0.000 0.982 285 Q CA 1.715 57.368 55.803 -0.250 0.000 0.850 285 Q CB -0.267 28.419 28.738 -0.088 0.000 0.901 285 Q HN 0.358 nan 8.270 nan 0.000 0.422 286 K N -0.560 119.726 120.400 -0.190 0.000 2.057 286 K HA -0.071 4.363 4.320 0.189 0.000 0.207 286 K C 2.060 178.568 176.600 -0.153 0.000 1.049 286 K CA 1.214 57.427 56.287 -0.123 0.000 0.931 286 K CB -0.614 31.855 32.500 -0.052 0.000 0.714 286 K HN 0.171 nan 8.250 nan 0.000 0.440 287 V N 1.486 121.275 119.914 -0.209 0.000 2.295 287 V HA -0.255 3.978 4.120 0.189 0.000 0.246 287 V C 2.445 178.410 176.094 -0.216 0.000 1.049 287 V CA 1.447 63.657 62.300 -0.150 0.000 1.024 287 V CB -0.369 31.371 31.823 -0.138 0.000 0.648 287 V HN 0.253 nan 8.190 nan 0.000 0.447 288 M N -0.543 118.822 119.600 -0.392 0.000 2.213 288 M HA -0.148 4.446 4.480 0.189 0.000 0.263 288 M C 2.108 177.959 176.300 -0.749 0.000 1.062 288 M CA 1.460 56.455 55.300 -0.509 0.000 1.105 288 M CB -1.233 30.970 32.600 -0.661 0.000 1.385 288 M HN 0.455 nan 8.290 nan 0.000 0.417 289 E N -0.508 119.329 120.200 -0.605 0.000 2.106 289 E HA -0.185 4.278 4.350 0.189 0.000 0.192 289 E C 2.162 178.598 176.600 -0.273 0.000 0.984 289 E CA 0.795 56.894 56.400 -0.502 0.000 0.806 289 E CB -0.116 29.480 29.700 -0.174 0.000 0.750 289 E HN 0.409 nan 8.360 nan 0.000 0.458 290 R N 0.656 121.045 120.500 -0.184 0.000 2.148 290 R HA -0.035 4.418 4.340 0.189 0.000 0.223 290 R C 1.821 178.070 176.300 -0.085 0.000 1.088 290 R CA 0.633 56.681 56.100 -0.087 0.000 0.985 290 R CB 0.082 30.361 30.300 -0.034 0.000 0.880 290 R HN 0.134 nan 8.270 nan 0.000 0.451 291 L N 0.741 121.882 121.223 -0.137 0.000 2.591 291 L HA 0.120 4.573 4.340 0.189 0.000 0.228 291 L C -0.058 176.755 176.870 -0.094 0.000 1.133 291 L CA 0.328 55.114 54.840 -0.090 0.000 0.880 291 L CB -0.060 41.955 42.059 -0.074 0.000 1.033 291 L HN 0.246 nan 8.230 nan 0.000 0.450 292 E N -1.003 119.103 120.200 -0.156 0.000 2.476 292 E HA -0.294 4.170 4.350 0.189 0.000 0.251 292 E C -0.695 175.960 176.600 0.092 0.000 1.130 292 E CA 0.342 56.721 56.400 -0.036 0.000 0.736 292 E CB -1.772 27.952 29.700 0.040 0.000 1.298 292 E HN 0.463 nan 8.360 nan 0.000 0.400 293 Y N -3.431 116.899 120.300 0.051 0.000 3.225 293 Y HA -0.383 4.275 4.550 0.180 0.000 0.211 293 Y C 2.098 178.038 175.900 0.066 0.000 1.223 293 Y CA 0.579 58.730 58.100 0.085 0.000 1.284 293 Y CB -2.820 35.695 38.460 0.091 0.000 1.367 293 Y HN 0.661 nan 8.280 nan 0.000 0.566 294 C N -2.600 116.768 119.300 0.113 0.000 2.422 294 C HA 0.002 4.575 4.460 0.189 0.000 0.279 294 C C 1.073 176.103 174.990 0.068 0.000 1.305 294 C CA 0.849 59.911 59.018 0.073 0.000 1.757 294 C CB -0.840 26.916 27.740 0.026 0.000 1.962 294 C HN 0.647 nan 8.230 nan 0.000 0.499 295 N N 0.301 119.057 118.700 0.093 0.000 2.321 295 N HA 0.631 5.485 4.740 0.189 0.000 0.290 295 N C -2.916 172.690 175.510 0.160 0.000 1.212 295 N CA -1.106 51.988 53.050 0.072 0.000 0.767 295 N CB 1.505 39.992 38.487 -0.001 0.000 1.494 295 N HN 0.170 nan 8.380 nan 0.000 0.479 296 P HA 0.187 nan 4.420 nan 0.000 0.274 296 P C -1.505 175.887 177.300 0.154 0.000 1.237 296 P CA 0.061 63.210 63.100 0.081 0.000 0.793 296 P CB 0.574 32.268 31.700 -0.011 0.000 0.977 297 Y N -1.733 118.612 120.300 0.076 0.000 2.705 297 Y HA 0.842 5.489 4.550 0.163 0.000 0.332 297 Y C -1.095 174.858 175.900 0.090 0.000 1.221 297 Y CA -1.446 56.717 58.100 0.104 0.000 1.059 297 Y CB 1.184 39.810 38.460 0.276 0.000 1.298 297 Y HN 0.373 nan 8.280 nan 0.000 0.459 298 R N 1.199 121.877 120.500 0.297 0.000 2.594 298 R HA 0.588 5.042 4.340 0.189 0.000 0.265 298 R C -2.565 173.877 176.300 0.236 0.000 1.070 298 R CA -0.714 55.475 56.100 0.147 0.000 0.909 298 R CB 1.863 32.175 30.300 0.019 0.000 1.243 298 R HN 0.936 nan 8.270 nan 0.000 0.455 299 L N 5.362 126.658 121.223 0.122 0.000 2.257 299 L HA 0.679 5.132 4.340 0.189 0.000 0.290 299 L C -0.922 175.774 176.870 -0.291 0.000 1.044 299 L CA -0.438 54.345 54.840 -0.095 0.000 0.810 299 L CB 1.218 43.171 42.059 -0.176 0.000 1.193 299 L HN 0.502 nan 8.230 nan 0.000 0.425 300 V N 1.763 121.428 119.914 -0.414 0.000 3.046 300 V HA 0.757 4.990 4.120 0.189 0.000 0.316 300 V C -1.203 174.492 176.094 -0.664 0.000 1.104 300 V CA -0.858 61.206 62.300 -0.393 0.000 1.006 300 V CB 1.615 33.368 31.823 -0.117 0.000 1.058 300 V HN 0.776 nan 8.190 nan 0.000 0.440 301 W N 1.085 122.424 121.300 0.065 0.000 2.666 301 W HA 0.789 5.422 4.660 -0.045 0.000 0.334 301 W C -0.090 176.483 176.519 0.089 0.000 1.051 301 W CA -0.408 56.996 57.345 0.098 0.000 1.224 301 W CB 1.462 31.007 29.460 0.142 0.000 1.405 301 W HN 0.911 nan 8.180 nan 0.000 0.513 302 Q N -0.129 119.853 119.800 0.303 0.000 2.495 302 Q HA 0.729 5.182 4.340 0.189 0.000 0.283 302 Q C 0.129 176.252 176.000 0.206 0.000 1.097 302 Q CA -0.819 55.131 55.803 0.245 0.000 0.836 302 Q CB 1.724 30.630 28.738 0.280 0.000 1.426 302 Q HN 0.479 nan 8.270 nan 0.000 0.459 303 S N -1.203 114.576 115.700 0.133 0.000 3.482 303 S HA -0.167 4.416 4.470 0.189 0.000 0.294 303 S C -0.089 174.351 174.600 -0.267 0.000 1.244 303 S CA 1.292 59.506 58.200 0.023 0.000 0.911 303 S CB -1.490 61.790 63.200 0.134 0.000 1.070 303 S HN 0.696 nan 8.310 nan 0.000 0.614 304 K N 1.346 121.485 120.400 -0.434 0.000 2.448 304 K HA 0.425 4.859 4.320 0.189 0.000 0.278 304 K C -0.276 175.783 176.600 -0.902 0.000 1.009 304 K CA 0.150 55.725 56.287 -1.187 0.000 0.995 304 K CB 0.829 32.839 32.500 -0.815 0.000 0.917 304 K HN 0.160 nan 8.250 nan 0.000 0.481 305 V N 3.671 122.918 119.914 -1.112 0.000 2.760 305 V HA 0.717 4.951 4.120 0.189 0.000 0.309 305 V C -0.389 175.651 176.094 -0.090 0.000 1.077 305 V CA 0.835 62.922 62.300 -0.354 0.000 0.910 305 V CB 1.145 32.906 31.823 -0.103 0.000 1.008 305 V HN 1.218 nan 8.190 nan 0.000 0.424 306 G N 6.593 115.388 108.800 -0.009 0.000 2.655 306 G HA2 -0.046 4.027 3.960 0.189 0.000 0.680 306 G HA3 -0.046 4.027 3.960 0.189 0.000 0.680 306 G C -2.039 172.915 174.900 0.091 0.000 1.302 306 G CA -0.028 45.131 45.100 0.098 0.000 0.872 306 G HN 0.847 nan 8.290 nan 0.000 0.540 307 P HA 0.202 nan 4.420 nan 0.000 0.239 307 P C 0.851 178.233 177.300 0.138 0.000 1.188 307 P CA 0.368 63.526 63.100 0.097 0.000 0.794 307 P CB 0.169 31.912 31.700 0.071 0.000 0.937 308 M N 0.952 120.676 119.600 0.206 0.000 2.226 308 M HA 0.270 4.863 4.480 0.189 0.000 0.324 308 M C -2.266 174.219 176.300 0.309 0.000 1.112 308 M CA -2.363 53.059 55.300 0.203 0.000 1.176 308 M CB -1.041 31.653 32.600 0.156 0.000 1.430 308 M HN -0.218 nan 8.290 nan 0.000 0.462 309 P HA 0.175 nan 4.420 nan 0.000 0.281 309 P C -1.302 176.137 177.300 0.232 0.000 1.252 309 P CA 0.019 63.239 63.100 0.200 0.000 0.778 309 P CB 0.441 32.191 31.700 0.082 0.000 0.895 310 W N 2.346 123.636 121.300 -0.016 0.000 2.850 310 W HA 0.480 5.247 4.660 0.178 0.000 0.349 310 W C -0.480 175.996 176.519 -0.071 0.000 1.133 310 W CA -0.767 56.557 57.345 -0.035 0.000 1.117 310 W CB 0.504 29.963 29.460 -0.002 0.000 1.442 310 W HN 0.146 nan 8.180 nan 0.000 0.575 311 L N 2.441 123.714 121.223 0.084 0.000 2.410 311 L HA 0.605 5.058 4.340 0.189 0.000 0.273 311 L C 0.238 177.066 176.870 -0.071 0.000 1.144 311 L CA 0.740 55.491 54.840 -0.149 0.000 0.863 311 L CB -0.387 41.364 42.059 -0.515 0.000 1.140 311 L HN 0.459 nan 8.230 nan 0.000 0.463 312 G N 4.744 113.558 108.800 0.023 0.000 3.175 312 G HA2 0.650 4.723 3.960 0.189 0.000 0.255 312 G HA3 0.650 4.723 3.960 0.189 0.000 0.255 312 G C -2.847 172.262 174.900 0.348 0.000 1.352 312 G CA -1.000 44.231 45.100 0.218 0.000 1.037 312 G HN 0.610 nan 8.290 nan 0.000 0.556 313 P HA 0.135 nan 4.420 nan 0.000 0.272 313 P C -0.689 176.750 177.300 0.232 0.000 1.223 313 P CA 0.019 63.242 63.100 0.204 0.000 0.784 313 P CB 0.960 32.733 31.700 0.122 0.000 0.923 314 Q N 0.252 120.127 119.800 0.126 0.000 2.340 314 Q HA 0.111 4.564 4.340 0.189 0.000 0.249 314 Q C 1.399 177.391 176.000 -0.013 0.000 0.957 314 Q CA -0.020 55.832 55.803 0.082 0.000 0.882 314 Q CB 0.325 29.072 28.738 0.015 0.000 1.235 314 Q HN 0.425 nan 8.270 nan 0.000 0.439 315 T N 1.309 115.830 114.554 -0.056 0.000 2.777 315 T HA -0.172 4.291 4.350 0.189 0.000 0.266 315 T C 1.176 175.633 174.700 -0.405 0.000 1.040 315 T CA 1.696 63.690 62.100 -0.177 0.000 1.141 315 T CB -0.216 68.591 68.868 -0.102 0.000 0.868 315 T HN 0.764 nan 8.240 nan 0.000 0.444 316 D N 1.832 121.849 120.400 -0.637 0.000 2.097 316 D HA -0.141 4.613 4.640 0.189 0.000 0.195 316 D C 1.853 177.969 176.300 -0.307 0.000 0.989 316 D CA 1.189 54.759 54.000 -0.716 0.000 0.827 316 D CB -0.660 39.756 40.800 -0.641 0.000 0.966 316 D HN 0.419 nan 8.370 nan 0.000 0.456 317 E N 0.333 120.421 120.200 -0.187 0.000 2.110 317 E HA -0.097 4.366 4.350 0.189 0.000 0.193 317 E C 2.191 178.738 176.600 -0.087 0.000 0.988 317 E CA 1.144 57.483 56.400 -0.101 0.000 0.804 317 E CB -0.055 29.613 29.700 -0.053 0.000 0.745 317 E HN 0.235 nan 8.360 nan 0.000 0.458 318 S N 0.937 116.579 115.700 -0.096 0.000 2.368 318 S HA -0.099 4.484 4.470 0.189 0.000 0.224 318 S C 2.062 176.614 174.600 -0.081 0.000 1.029 318 S CA 0.696 58.853 58.200 -0.071 0.000 0.988 318 S CB -0.130 63.033 63.200 -0.062 0.000 0.838 318 S HN 0.196 nan 8.310 nan 0.000 0.462 319 I N 1.504 122.001 120.570 -0.121 0.000 2.179 319 I HA -0.230 4.053 4.170 0.189 0.000 0.242 319 I C 2.549 178.623 176.117 -0.072 0.000 1.088 319 I CA 1.305 62.545 61.300 -0.100 0.000 1.357 319 I CB -0.277 37.639 38.000 -0.140 0.000 1.051 319 I HN 0.251 nan 8.210 nan 0.000 0.409 320 K N 1.110 121.460 120.400 -0.083 0.000 2.057 320 K HA -0.135 4.298 4.320 0.189 0.000 0.206 320 K C 2.129 178.705 176.600 -0.040 0.000 1.050 320 K CA 1.547 57.801 56.287 -0.055 0.000 0.935 320 K CB -0.342 32.124 32.500 -0.058 0.000 0.715 320 K HN 0.356 nan 8.250 nan 0.000 0.439 321 G N 1.425 110.200 108.800 -0.043 0.000 2.418 321 G HA2 -0.222 3.851 3.960 0.189 0.000 0.217 321 G HA3 -0.222 3.851 3.960 0.189 0.000 0.217 321 G C 1.500 176.384 174.900 -0.027 0.000 1.158 321 G CA 0.716 45.798 45.100 -0.030 0.000 0.771 321 G HN 0.212 nan 8.290 nan 0.000 0.545 322 L N 0.044 121.249 121.223 -0.031 0.000 2.012 322 L HA -0.153 4.301 4.340 0.189 0.000 0.210 322 L C 3.111 179.969 176.870 -0.020 0.000 1.073 322 L CA 0.999 55.824 54.840 -0.026 0.000 0.748 322 L CB -0.546 41.496 42.059 -0.028 0.000 0.891 322 L HN 0.270 nan 8.230 nan 0.000 0.431 323 C N 0.023 119.312 119.300 -0.019 0.000 2.436 323 C HA -0.156 4.417 4.460 0.189 0.000 0.277 323 C C 2.553 177.536 174.990 -0.012 0.000 1.241 323 C CA 0.727 59.737 59.018 -0.013 0.000 1.721 323 C CB -0.878 26.854 27.740 -0.013 0.000 2.043 323 C HN 0.517 nan 8.230 nan 0.000 0.472 324 E N 0.098 120.290 120.200 -0.014 0.000 2.331 324 E HA -0.170 4.293 4.350 0.189 0.000 0.199 324 E C 1.637 178.230 176.600 -0.011 0.000 1.008 324 E CA 0.753 57.145 56.400 -0.012 0.000 0.843 324 E CB -0.178 29.514 29.700 -0.013 0.000 0.761 324 E HN 0.651 nan 8.360 nan 0.000 0.507 325 R N -0.619 119.873 120.500 -0.013 0.000 2.507 325 R HA 0.145 4.599 4.340 0.189 0.000 0.298 325 R C 0.872 177.165 176.300 -0.012 0.000 0.999 325 R CA 0.391 56.483 56.100 -0.013 0.000 1.082 325 R CB 0.935 31.226 30.300 -0.015 0.000 1.246 325 R HN 0.202 nan 8.270 nan 0.000 0.553 326 G N 1.483 110.277 108.800 -0.010 0.000 2.176 326 G HA2 -0.252 3.821 3.960 0.189 0.000 0.253 326 G HA3 -0.252 3.821 3.960 0.189 0.000 0.253 326 G C -0.037 174.858 174.900 -0.008 0.000 0.979 326 G CA -0.336 44.759 45.100 -0.008 0.000 0.641 326 G HN 0.111 nan 8.290 nan 0.000 0.530 327 R N 0.595 121.089 120.500 -0.010 0.000 2.565 327 R HA 0.412 4.866 4.340 0.189 0.000 0.286 327 R C 0.743 177.042 176.300 -0.002 0.000 1.256 327 R CA -0.411 55.682 56.100 -0.012 0.000 1.238 327 R CB 0.428 30.716 30.300 -0.020 0.000 1.153 327 R HN 0.414 nan 8.270 nan 0.000 0.553 328 K N 0.857 121.262 120.400 0.008 0.000 2.397 328 K HA 0.150 4.584 4.320 0.189 0.000 0.202 328 K C -0.426 176.208 176.600 0.056 0.000 1.022 328 K CA 0.048 56.349 56.287 0.024 0.000 1.141 328 K CB 0.346 32.858 32.500 0.021 0.000 0.857 328 K HN 0.274 nan 8.250 nan 0.000 0.514 329 N N 1.330 120.064 118.700 0.057 0.000 2.524 329 N HA 0.347 5.201 4.740 0.189 0.000 0.261 329 N C -1.297 174.257 175.510 0.073 0.000 0.998 329 N CA -0.316 52.811 53.050 0.128 0.000 0.915 329 N CB 1.353 39.888 38.487 0.080 0.000 1.187 329 N HN -0.028 nan 8.380 nan 0.000 0.507 330 I N 1.474 122.149 120.570 0.174 0.000 2.569 330 I HA 0.422 4.706 4.170 0.189 0.000 0.296 330 I C -1.133 175.126 176.117 0.237 0.000 1.028 330 I CA -1.131 60.231 61.300 0.104 0.000 1.082 330 I CB 1.987 40.019 38.000 0.054 0.000 1.264 330 I HN 0.222 nan 8.210 nan 0.000 0.429 331 L N 7.172 128.450 121.223 0.092 0.000 2.345 331 L HA 0.528 4.981 4.340 0.189 0.000 0.274 331 L C -1.055 175.792 176.870 -0.038 0.000 0.999 331 L CA -0.173 54.741 54.840 0.124 0.000 0.849 331 L CB 0.995 43.073 42.059 0.032 0.000 1.220 331 L HN 0.439 nan 8.230 nan 0.000 0.422 332 L N 5.487 126.702 121.223 -0.013 0.000 2.349 332 L HA 0.556 5.009 4.340 0.189 0.000 0.275 332 L C -0.532 176.271 176.870 -0.112 0.000 1.115 332 L CA -0.656 54.143 54.840 -0.068 0.000 0.820 332 L CB 1.440 43.498 42.059 -0.002 0.000 1.135 332 L HN 0.333 nan 8.230 nan 0.000 0.445 333 V N 3.955 123.746 119.914 -0.205 0.000 2.447 333 V HA 0.269 4.503 4.120 0.189 0.000 0.292 333 V C -2.152 173.869 176.094 -0.122 0.000 1.021 333 V CA -1.289 60.887 62.300 -0.206 0.000 0.850 333 V CB 1.872 33.396 31.823 -0.499 0.000 1.005 333 V HN 0.613 nan 8.190 nan 0.000 0.426 334 P HA 0.154 nan 4.420 nan 0.000 0.252 334 P C 0.648 177.926 177.300 -0.036 0.000 1.727 334 P CA 0.041 63.158 63.100 0.029 0.000 1.134 334 P CB 0.800 32.611 31.700 0.185 0.000 1.876 335 I N 2.631 123.069 120.570 -0.220 0.000 3.001 335 I HA -0.056 4.227 4.170 0.189 0.000 0.268 335 I C 1.679 177.620 176.117 -0.293 0.000 1.267 335 I CA 0.811 61.826 61.300 -0.475 0.000 1.472 335 I CB -0.275 37.510 38.000 -0.358 0.000 1.089 335 I HN 0.231 nan 8.210 nan 0.000 0.468 336 A N -1.106 121.572 122.820 -0.237 0.000 2.470 336 A HA 0.381 4.814 4.320 0.189 0.000 0.251 336 A C 0.325 177.864 177.584 -0.075 0.000 1.245 336 A CA -0.281 51.651 52.037 -0.175 0.000 0.932 336 A CB -0.322 18.565 19.000 -0.188 0.000 1.037 336 A HN 0.233 nan 8.150 nan 0.000 0.522 337 F N -1.008 119.048 119.950 0.176 0.000 2.561 337 F HA 0.355 5.006 4.527 0.206 0.000 0.321 337 F C 1.494 177.308 175.800 0.024 0.000 1.065 337 F CA -0.394 57.666 58.000 0.100 0.000 0.934 337 F CB 2.392 41.449 39.000 0.094 0.000 1.215 337 F HN 0.078 nan 8.300 nan 0.000 0.471 338 T N -2.971 111.638 114.554 0.092 0.000 3.023 338 T HA 0.206 4.669 4.350 0.189 0.000 0.253 338 T C 0.208 174.670 174.700 -0.397 0.000 1.038 338 T CA 0.205 62.130 62.100 -0.291 0.000 0.962 338 T CB 0.113 68.830 68.868 -0.250 0.000 1.018 338 T HN 0.537 nan 8.240 nan 0.000 0.521 339 S N -0.091 115.494 115.700 -0.192 0.000 2.656 339 S HA 0.496 5.080 4.470 0.189 0.000 0.273 339 S C -2.080 172.433 174.600 -0.145 0.000 1.168 339 S CA -0.944 57.097 58.200 -0.265 0.000 0.817 339 S CB 1.398 64.494 63.200 -0.173 0.000 1.146 339 S HN 0.041 nan 8.310 nan 0.000 0.475 340 D N 0.953 121.273 120.400 -0.133 0.000 2.372 340 D HA 0.446 5.200 4.640 0.189 0.000 0.243 340 D C -0.100 176.243 176.300 0.072 0.000 1.121 340 D CA 0.462 54.466 54.000 0.007 0.000 0.898 340 D CB 0.500 41.351 40.800 0.084 0.000 1.202 340 D HN 0.656 nan 8.370 nan 0.000 0.428 341 H N 0.036 119.038 119.070 -0.114 0.000 2.905 341 H HA 0.077 4.745 4.556 0.187 0.000 0.280 341 H C 0.775 176.035 175.328 -0.113 0.000 1.445 341 H CA -0.869 55.091 56.048 -0.146 0.000 1.165 341 H CB 1.203 30.771 29.762 -0.323 0.000 1.857 341 H HN 0.201 nan 8.280 nan 0.000 0.567 342 I N 1.506 121.680 120.570 -0.659 0.000 2.335 342 I HA -0.199 4.084 4.170 0.189 0.000 0.251 342 I C 1.589 177.531 176.117 -0.292 0.000 1.129 342 I CA 1.673 62.614 61.300 -0.597 0.000 1.402 342 I CB -0.353 37.069 38.000 -0.964 0.000 1.069 342 I HN 0.553 nan 8.210 nan 0.000 0.424 343 E N -0.312 119.742 120.200 -0.242 0.000 2.153 343 E HA -0.172 4.291 4.350 0.189 0.000 0.194 343 E C 2.256 178.893 176.600 0.061 0.000 0.988 343 E CA 1.812 58.222 56.400 0.017 0.000 0.811 343 E CB -0.459 29.421 29.700 0.300 0.000 0.746 343 E HN 0.729 nan 8.360 nan 0.000 0.466 344 T N -2.171 112.417 114.554 0.056 0.000 3.004 344 T HA 0.099 4.562 4.350 0.189 0.000 0.243 344 T C 1.933 176.632 174.700 -0.002 0.000 1.020 344 T CA 0.106 62.246 62.100 0.066 0.000 1.145 344 T CB -0.407 68.530 68.868 0.115 0.000 0.876 344 T HN 0.041 nan 8.240 nan 0.000 0.449 345 L N -0.999 120.220 121.223 -0.007 0.000 2.141 345 L HA 0.113 4.567 4.340 0.189 0.000 0.209 345 L C 2.481 179.341 176.870 -0.016 0.000 1.094 345 L CA 1.435 56.271 54.840 -0.007 0.000 0.763 345 L CB -0.425 41.643 42.059 0.014 0.000 0.908 345 L HN 0.294 nan 8.230 nan 0.000 0.437 346 Y N -0.032 120.155 120.300 -0.189 0.000 2.439 346 Y HA -0.012 4.651 4.550 0.188 0.000 0.281 346 Y C 2.568 178.311 175.900 -0.262 0.000 1.145 346 Y CA 0.829 58.796 58.100 -0.223 0.000 1.252 346 Y CB 0.027 38.313 38.460 -0.290 0.000 1.271 346 Y HN -0.031 nan 8.280 nan 0.000 0.516 347 E N 0.378 120.397 120.200 -0.302 0.000 2.023 347 E HA -0.214 4.249 4.350 0.189 0.000 0.196 347 E C 2.104 178.234 176.600 -0.783 0.000 1.003 347 E CA 2.062 58.101 56.400 -0.602 0.000 0.809 347 E CB -0.328 29.161 29.700 -0.352 0.000 0.755 347 E HN 0.517 nan 8.360 nan 0.000 0.449 348 L N 0.632 121.638 121.223 -0.362 0.000 2.044 348 L HA -0.161 4.293 4.340 0.189 0.000 0.205 348 L C 2.181 178.977 176.870 -0.123 0.000 1.075 348 L CA 0.940 55.692 54.840 -0.148 0.000 0.747 348 L CB -0.310 41.761 42.059 0.020 0.000 0.903 348 L HN 0.130 nan 8.230 nan 0.000 0.435 349 D N -0.071 120.244 120.400 -0.141 0.000 2.123 349 D HA -0.056 4.697 4.640 0.189 0.000 0.200 349 D C 2.208 178.414 176.300 -0.157 0.000 0.976 349 D CA 1.279 55.212 54.000 -0.113 0.000 0.831 349 D CB 0.269 41.022 40.800 -0.079 0.000 0.974 349 D HN 0.309 nan 8.370 nan 0.000 0.469 350 I N 0.126 120.532 120.570 -0.274 0.000 2.726 350 I HA -0.032 4.252 4.170 0.189 0.000 0.243 350 I C 2.373 178.278 176.117 -0.352 0.000 1.082 350 I CA 0.104 61.223 61.300 -0.301 0.000 1.447 350 I CB -0.066 37.721 38.000 -0.355 0.000 1.250 350 I HN -0.154 nan 8.210 nan 0.000 0.453 351 E N 0.680 120.517 120.200 -0.604 0.000 2.049 351 E HA -0.246 4.217 4.350 0.189 0.000 0.198 351 E C 2.143 178.657 176.600 -0.142 0.000 1.007 351 E CA 2.019 58.127 56.400 -0.486 0.000 0.809 351 E CB 0.054 29.298 29.700 -0.760 0.000 0.749 351 E HN 0.400 nan 8.360 nan 0.000 0.450 352 Y N -0.557 119.644 120.300 -0.165 0.000 2.301 352 Y HA 0.142 4.804 4.550 0.187 0.000 0.295 352 Y C 2.591 178.439 175.900 -0.086 0.000 1.126 352 Y CA 0.474 58.513 58.100 -0.103 0.000 1.154 352 Y CB -0.536 37.876 38.460 -0.079 0.000 1.075 352 Y HN -0.036 nan 8.280 nan 0.000 0.534 353 S N -0.312 115.423 115.700 0.059 0.000 2.436 353 S HA -0.096 4.487 4.470 0.189 0.000 0.228 353 S C 1.745 176.331 174.600 -0.024 0.000 1.014 353 S CA 0.971 59.176 58.200 0.008 0.000 0.950 353 S CB -0.035 63.154 63.200 -0.018 0.000 0.784 353 S HN 0.494 nan 8.310 nan 0.000 0.504 354 Q N -0.100 119.672 119.800 -0.048 0.000 2.252 354 Q HA 0.119 4.572 4.340 0.189 0.000 0.195 354 Q C 2.214 178.192 176.000 -0.036 0.000 0.974 354 Q CA 0.675 56.447 55.803 -0.050 0.000 0.846 354 Q CB -0.166 28.530 28.738 -0.070 0.000 0.943 354 Q HN 0.288 nan 8.270 nan 0.000 0.516 355 V N 1.382 121.270 119.914 -0.044 0.000 2.232 355 V HA -0.224 4.009 4.120 0.189 0.000 0.239 355 V C 2.225 178.318 176.094 -0.002 0.000 1.040 355 V CA 1.487 63.772 62.300 -0.026 0.000 0.996 355 V CB -0.727 31.073 31.823 -0.038 0.000 0.638 355 V HN 0.275 nan 8.190 nan 0.000 0.453 356 L N 1.023 122.260 121.223 0.024 0.000 2.021 356 L HA -0.205 4.249 4.340 0.189 0.000 0.215 356 L C 2.453 179.329 176.870 0.010 0.000 1.074 356 L CA 2.581 57.439 54.840 0.031 0.000 0.760 356 L CB -1.090 41.012 42.059 0.071 0.000 0.889 356 L HN 0.289 nan 8.230 nan 0.000 0.433 357 A N -0.655 122.173 122.820 0.014 0.000 1.917 357 A HA -0.261 4.172 4.320 0.189 0.000 0.219 357 A C 2.567 180.149 177.584 -0.004 0.000 1.182 357 A CA 3.043 55.082 52.037 0.003 0.000 0.633 357 A CB -1.063 17.939 19.000 0.004 0.000 0.819 357 A HN 0.511 nan 8.150 nan 0.000 0.448 358 K N -1.236 119.160 120.400 -0.007 0.000 2.025 358 K HA -0.025 4.408 4.320 0.189 0.000 0.207 358 K C 2.160 178.756 176.600 -0.007 0.000 1.049 358 K CA 2.263 58.545 56.287 -0.009 0.000 0.933 358 K CB -1.722 30.771 32.500 -0.012 0.000 0.714 358 K HN 0.834 nan 8.250 nan 0.000 0.438 359 E N -0.187 120.010 120.200 -0.005 0.000 2.267 359 E HA -0.116 4.348 4.350 0.189 0.000 0.197 359 E C 2.039 178.636 176.600 -0.006 0.000 0.998 359 E CA 1.510 57.907 56.400 -0.005 0.000 0.830 359 E CB -1.274 28.424 29.700 -0.003 0.000 0.751 359 E HN 0.715 nan 8.360 nan 0.000 0.491 360 C N -1.193 118.103 119.300 -0.007 0.000 2.780 360 C HA 0.564 5.137 4.460 0.189 0.000 0.267 360 C C 2.014 177.000 174.990 -0.006 0.000 1.266 360 C CA 0.165 59.177 59.018 -0.009 0.000 1.709 360 C CB -0.284 27.448 27.740 -0.014 0.000 1.975 360 C HN 1.019 nan 8.230 nan 0.000 0.582 361 G N 1.296 110.093 108.800 -0.005 0.000 2.212 361 G HA2 -0.176 3.897 3.960 0.189 0.000 0.255 361 G HA3 -0.176 3.897 3.960 0.189 0.000 0.255 361 G C 0.088 174.989 174.900 0.001 0.000 1.062 361 G CA 0.402 45.500 45.100 -0.002 0.000 0.815 361 G HN 0.543 nan 8.290 nan 0.000 0.497 362 V N -0.559 119.356 119.914 0.002 0.000 2.963 362 V HA 0.385 4.618 4.120 0.189 0.000 0.306 362 V C 1.426 177.528 176.094 0.014 0.000 1.077 362 V CA 1.254 63.560 62.300 0.011 0.000 1.124 362 V CB 1.062 32.892 31.823 0.013 0.000 0.987 362 V HN 0.538 nan 8.190 nan 0.000 0.487 363 E N 3.384 123.601 120.200 0.029 0.000 2.127 363 E HA 0.154 4.618 4.350 0.189 0.000 0.191 363 E C -0.118 176.502 176.600 0.034 0.000 0.964 363 E CA 0.602 57.021 56.400 0.031 0.000 0.832 363 E CB 0.281 30.007 29.700 0.044 0.000 0.790 363 E HN 0.820 nan 8.360 nan 0.000 0.465 364 N N 0.154 118.894 118.700 0.067 0.000 2.503 364 N HA 0.358 5.212 4.740 0.189 0.000 0.287 364 N C -1.747 173.819 175.510 0.094 0.000 1.096 364 N CA -0.222 52.852 53.050 0.040 0.000 0.936 364 N CB 2.599 41.147 38.487 0.102 0.000 1.570 364 N HN -0.056 nan 8.380 nan 0.000 0.504 365 I N 1.855 122.410 120.570 -0.025 0.000 2.478 365 I HA 0.526 4.809 4.170 0.189 0.000 0.287 365 I C -1.189 174.876 176.117 -0.087 0.000 1.042 365 I CA -0.372 60.942 61.300 0.022 0.000 1.067 365 I CB 0.789 38.804 38.000 0.025 0.000 1.233 365 I HN 0.451 nan 8.210 nan 0.000 0.431 366 R N 5.589 126.061 120.500 -0.046 0.000 2.888 366 R HA 0.638 5.091 4.340 0.189 0.000 0.264 366 R C -1.151 175.160 176.300 0.018 0.000 1.045 366 R CA -1.111 54.925 56.100 -0.106 0.000 0.962 366 R CB 2.474 32.594 30.300 -0.300 0.000 1.210 366 R HN 0.512 nan 8.270 nan 0.000 0.479 367 R N 0.559 121.058 120.500 -0.001 0.000 2.575 367 R HA 0.501 4.955 4.340 0.189 0.000 0.293 367 R C -1.080 175.239 176.300 0.032 0.000 0.983 367 R CA -0.444 55.668 56.100 0.019 0.000 0.887 367 R CB 1.923 32.229 30.300 0.009 0.000 1.184 367 R HN 0.793 nan 8.270 nan 0.000 0.445 368 A N 3.207 126.058 122.820 0.050 0.000 2.531 368 A HA 0.031 4.464 4.320 0.189 0.000 0.236 368 A C 0.071 177.704 177.584 0.081 0.000 1.062 368 A CA -0.005 52.082 52.037 0.083 0.000 0.760 368 A CB 0.208 19.277 19.000 0.115 0.000 0.995 368 A HN 0.882 nan 8.150 nan 0.000 0.501 369 E N 2.156 122.376 120.200 0.034 0.000 2.413 369 E HA 0.189 4.653 4.350 0.189 0.000 0.263 369 E C -0.123 176.571 176.600 0.157 0.000 1.015 369 E CA -0.133 56.261 56.400 -0.010 0.000 0.916 369 E CB 0.418 29.983 29.700 -0.226 0.000 0.947 369 E HN 0.645 nan 8.360 nan 0.000 0.440 370 S N 3.755 119.472 115.700 0.028 0.000 2.585 370 S HA 0.051 4.635 4.470 0.189 0.000 0.273 370 S C 1.523 176.046 174.600 -0.128 0.000 1.339 370 S CA -0.613 57.568 58.200 -0.032 0.000 1.028 370 S CB 0.625 63.744 63.200 -0.135 0.000 0.906 370 S HN 0.524 nan 8.310 nan 0.000 0.528 371 L N 1.675 122.685 121.223 -0.354 0.000 2.043 371 L HA -0.254 4.199 4.340 0.189 0.000 0.212 371 L C 1.535 178.098 176.870 -0.512 0.000 1.075 371 L CA 0.929 55.425 54.840 -0.572 0.000 0.752 371 L CB -1.083 40.352 42.059 -1.040 0.000 0.891 371 L HN 0.645 nan 8.230 nan 0.000 0.432 372 N N 0.102 118.380 118.700 -0.703 0.000 1.268 372 N HA -0.287 4.566 4.740 0.189 0.000 0.142 372 N C 1.182 176.394 175.510 -0.497 0.000 0.425 372 N CA 2.308 54.744 53.050 -1.023 0.000 1.060 372 N CB -1.508 35.807 38.487 -1.954 0.000 1.440 372 N HN 0.417 nan 8.380 nan 0.000 0.445 373 G N 0.862 109.408 108.800 -0.423 0.000 3.233 373 G HA2 0.053 4.126 3.960 0.189 0.000 0.227 373 G HA3 0.053 4.126 3.960 0.189 0.000 0.227 373 G C 0.310 175.254 174.900 0.074 0.000 1.175 373 G CA 0.030 45.180 45.100 0.083 0.000 0.781 373 G HN 0.626 nan 8.290 nan 0.000 0.542 374 N N 1.057 119.771 118.700 0.023 0.000 2.411 374 N HA 0.073 4.926 4.740 0.189 0.000 0.265 374 N C -1.254 174.312 175.510 0.094 0.000 1.266 374 N CA -1.088 52.006 53.050 0.073 0.000 0.889 374 N CB 1.440 39.957 38.487 0.051 0.000 1.069 374 N HN -0.100 nan 8.380 nan 0.000 0.476 375 P HA -0.175 nan 4.420 nan 0.000 0.218 375 P C 1.235 178.555 177.300 0.034 0.000 1.146 375 P CA 0.540 63.670 63.100 0.051 0.000 0.813 375 P CB 0.196 31.919 31.700 0.039 0.000 0.778 376 L N -1.719 119.529 121.223 0.042 0.000 2.141 376 L HA -0.077 4.377 4.340 0.189 0.000 0.209 376 L C 2.108 178.993 176.870 0.025 0.000 1.094 376 L CA 1.542 56.394 54.840 0.021 0.000 0.763 376 L CB -1.274 40.796 42.059 0.018 0.000 0.908 376 L HN -0.095 nan 8.230 nan 0.000 0.437 377 F N -0.863 119.025 119.950 -0.103 0.000 2.146 377 F HA -0.196 4.443 4.527 0.187 0.000 0.298 377 F C 2.434 178.170 175.800 -0.106 0.000 1.096 377 F CA 1.542 59.471 58.000 -0.119 0.000 1.275 377 F CB -0.090 38.822 39.000 -0.146 0.000 1.008 377 F HN 0.030 nan 8.300 nan 0.000 0.480 378 S N 0.362 115.973 115.700 -0.148 0.000 2.382 378 S HA -0.249 4.335 4.470 0.189 0.000 0.228 378 S C 1.965 176.415 174.600 -0.249 0.000 1.027 378 S CA 1.514 59.573 58.200 -0.234 0.000 0.991 378 S CB -0.396 62.752 63.200 -0.087 0.000 0.823 378 S HN 0.385 nan 8.310 nan 0.000 0.469 379 K N 1.336 121.637 120.400 -0.166 0.000 2.097 379 K HA -0.049 4.384 4.320 0.189 0.000 0.206 379 K C 2.196 178.677 176.600 -0.198 0.000 1.049 379 K CA 1.126 57.330 56.287 -0.137 0.000 0.933 379 K CB -0.323 32.135 32.500 -0.069 0.000 0.717 379 K HN 0.294 nan 8.250 nan 0.000 0.442 380 A N 1.481 124.135 122.820 -0.277 0.000 1.877 380 A HA -0.132 4.301 4.320 0.189 0.000 0.216 380 A C 2.123 179.360 177.584 -0.577 0.000 1.186 380 A CA 1.349 53.147 52.037 -0.397 0.000 0.620 380 A CB -0.662 18.139 19.000 -0.332 0.000 0.822 380 A HN 0.319 nan 8.150 nan 0.000 0.443 381 L N -0.785 120.064 121.223 -0.623 0.000 2.012 381 L HA -0.235 4.218 4.340 0.189 0.000 0.210 381 L C 3.122 179.840 176.870 -0.253 0.000 1.073 381 L CA 1.228 55.793 54.840 -0.458 0.000 0.748 381 L CB -0.621 41.146 42.059 -0.486 0.000 0.891 381 L HN 0.454 nan 8.230 nan 0.000 0.431 382 A N -0.106 122.571 122.820 -0.238 0.000 1.902 382 A HA -0.291 4.142 4.320 0.189 0.000 0.217 382 A C 1.963 179.466 177.584 -0.135 0.000 1.181 382 A CA 2.124 54.055 52.037 -0.176 0.000 0.623 382 A CB -0.675 18.226 19.000 -0.165 0.000 0.818 382 A HN 0.468 nan 8.150 nan 0.000 0.443 383 D N -0.390 119.935 120.400 -0.126 0.000 2.117 383 D HA -0.119 4.635 4.640 0.189 0.000 0.197 383 D C 1.828 178.107 176.300 -0.034 0.000 0.987 383 D CA 1.196 55.198 54.000 0.003 0.000 0.829 383 D CB -0.175 40.689 40.800 0.106 0.000 0.961 383 D HN 0.410 nan 8.370 nan 0.000 0.460 384 L N -0.393 120.674 121.223 -0.260 0.000 2.017 384 L HA -0.164 4.289 4.340 0.189 0.000 0.208 384 L C 2.576 179.258 176.870 -0.313 0.000 1.073 384 L CA 0.753 55.394 54.840 -0.331 0.000 0.745 384 L CB -0.366 41.305 42.059 -0.646 0.000 0.894 384 L HN 0.057 nan 8.230 nan 0.000 0.432 385 V N -0.870 118.819 119.914 -0.375 0.000 2.295 385 V HA -0.375 3.859 4.120 0.189 0.000 0.246 385 V C 2.422 178.498 176.094 -0.031 0.000 1.049 385 V CA 2.121 64.253 62.300 -0.281 0.000 1.024 385 V CB -0.886 30.805 31.823 -0.221 0.000 0.648 385 V HN 0.558 nan 8.190 nan 0.000 0.447 386 H N 0.207 119.208 119.070 -0.115 0.000 2.290 386 H HA -0.171 4.498 4.556 0.188 0.000 0.298 386 H C 2.474 177.792 175.328 -0.017 0.000 1.087 386 H CA 1.820 57.836 56.048 -0.055 0.000 1.291 386 H CB 0.200 29.927 29.762 -0.057 0.000 1.369 386 H HN 0.447 nan 8.280 nan 0.000 0.492 387 S N -0.267 115.384 115.700 -0.081 0.000 2.382 387 S HA -0.183 4.400 4.470 0.189 0.000 0.228 387 S C 2.018 176.577 174.600 -0.068 0.000 1.027 387 S CA 1.048 59.175 58.200 -0.121 0.000 0.991 387 S CB -0.471 62.722 63.200 -0.011 0.000 0.823 387 S HN 0.599 nan 8.310 nan 0.000 0.469 388 H N 1.210 120.205 119.070 -0.125 0.000 2.357 388 H HA 0.049 4.718 4.556 0.188 0.000 0.301 388 H C 1.990 177.272 175.328 -0.076 0.000 1.082 388 H CA 1.391 57.377 56.048 -0.105 0.000 1.342 388 H CB -0.226 29.442 29.762 -0.157 0.000 1.389 388 H HN 0.362 nan 8.280 nan 0.000 0.511 389 I N 0.850 121.409 120.570 -0.017 0.000 2.252 389 I HA -0.266 4.018 4.170 0.189 0.000 0.245 389 I C 2.610 178.667 176.117 -0.100 0.000 1.102 389 I CA 1.154 62.431 61.300 -0.038 0.000 1.385 389 I CB -0.259 37.786 38.000 0.076 0.000 1.064 389 I HN 0.311 nan 8.210 nan 0.000 0.414 390 Q N 0.101 119.815 119.800 -0.143 0.000 2.291 390 Q HA -0.137 4.317 4.340 0.189 0.000 0.205 390 Q C 2.179 178.104 176.000 -0.127 0.000 0.970 390 Q CA 1.678 57.390 55.803 -0.151 0.000 0.876 390 Q CB -0.036 28.551 28.738 -0.251 0.000 0.935 390 Q HN 0.575 nan 8.270 nan 0.000 0.455 391 S N -0.814 114.801 115.700 -0.142 0.000 2.524 391 S HA 0.033 4.616 4.470 0.189 0.000 0.216 391 S C 0.430 174.950 174.600 -0.133 0.000 0.987 391 S CA 0.308 58.436 58.200 -0.121 0.000 0.909 391 S CB 0.156 63.291 63.200 -0.107 0.000 0.781 391 S HN 0.395 nan 8.310 nan 0.000 0.521 392 N N 1.402 119.997 118.700 -0.175 0.000 2.753 392 N HA -0.189 4.665 4.740 0.189 0.000 0.251 392 N C -0.275 175.123 175.510 -0.187 0.000 1.097 392 N CA 1.118 54.071 53.050 -0.160 0.000 0.786 392 N CB -1.504 36.929 38.487 -0.090 0.000 1.137 392 N HN 0.876 nan 8.380 nan 0.000 0.566 393 E N 0.794 120.822 120.200 -0.285 0.000 2.414 393 E HA -0.009 4.454 4.350 0.189 0.000 0.263 393 E C 0.703 177.199 176.600 -0.173 0.000 1.000 393 E CA 0.109 56.383 56.400 -0.210 0.000 0.914 393 E CB 0.440 30.036 29.700 -0.173 0.000 0.948 393 E HN 0.396 nan 8.360 nan 0.000 0.444 394 L N 3.596 124.829 121.223 0.016 0.000 2.408 394 L HA 0.178 4.632 4.340 0.189 0.000 0.215 394 L C 0.529 177.539 176.870 0.232 0.000 1.081 394 L CA 0.197 55.121 54.840 0.140 0.000 0.840 394 L CB 0.284 42.414 42.059 0.119 0.000 1.002 394 L HN 0.781 nan 8.230 nan 0.000 0.468 395 C N -4.008 115.390 119.300 0.163 0.000 3.165 395 C HA 0.450 5.023 4.460 0.189 0.000 0.345 395 C C 0.152 175.198 174.990 0.094 0.000 1.367 395 C CA -1.145 57.952 59.018 0.131 0.000 1.205 395 C CB 0.763 28.559 27.740 0.093 0.000 1.447 395 C HN 0.225 nan 8.230 nan 0.000 0.451 396 S N 0.650 116.393 115.700 0.073 0.000 2.593 396 S HA 0.349 4.933 4.470 0.189 0.000 0.269 396 S C 0.842 175.457 174.600 0.025 0.000 1.334 396 S CA 0.498 58.732 58.200 0.056 0.000 1.015 396 S CB 1.161 64.394 63.200 0.055 0.000 0.912 396 S HN 1.176 nan 8.310 nan 0.000 0.541 397 K N 0.640 121.052 120.400 0.020 0.000 2.097 397 K HA -0.076 4.357 4.320 0.189 0.000 0.206 397 K C 2.139 178.730 176.600 -0.014 0.000 1.049 397 K CA 1.528 57.820 56.287 0.008 0.000 0.933 397 K CB -0.431 32.075 32.500 0.010 0.000 0.717 397 K HN 0.618 nan 8.250 nan 0.000 0.442 398 Q N 0.008 119.789 119.800 -0.030 0.000 2.181 398 Q HA -0.137 4.316 4.340 0.189 0.000 0.205 398 Q C 1.942 177.862 176.000 -0.134 0.000 0.980 398 Q CA 1.050 56.808 55.803 -0.076 0.000 0.862 398 Q CB -0.291 28.393 28.738 -0.090 0.000 0.905 398 Q HN 0.302 nan 8.270 nan 0.000 0.429 399 L N 1.030 122.176 121.223 -0.128 0.000 2.376 399 L HA -0.088 4.365 4.340 0.189 0.000 0.219 399 L C 2.059 178.899 176.870 -0.051 0.000 1.133 399 L CA 1.719 56.475 54.840 -0.141 0.000 0.816 399 L CB -0.479 41.534 42.059 -0.076 0.000 0.933 399 L HN 0.261 nan 8.230 nan 0.000 0.449 400 T N -3.004 111.535 114.554 -0.024 0.000 3.160 400 T HA 0.026 4.489 4.350 0.189 0.000 0.257 400 T C 0.471 175.165 174.700 -0.009 0.000 1.147 400 T CA 0.049 62.149 62.100 0.000 0.000 1.064 400 T CB -0.305 68.569 68.868 0.008 0.000 0.949 400 T HN 0.075 nan 8.240 nan 0.000 0.526 401 L N 1.738 122.944 121.223 -0.030 0.000 2.342 401 L HA 0.631 5.084 4.340 0.189 0.000 0.276 401 L C -0.561 176.292 176.870 -0.029 0.000 0.997 401 L CA -0.704 54.122 54.840 -0.024 0.000 0.838 401 L CB 1.745 43.789 42.059 -0.025 0.000 1.224 401 L HN -0.002 nan 8.230 nan 0.000 0.416 402 S N 2.712 118.407 115.700 -0.009 0.000 2.617 402 S HA 0.331 4.915 4.470 0.189 0.000 0.269 402 S C -0.046 174.558 174.600 0.008 0.000 1.292 402 S CA -0.575 57.628 58.200 0.005 0.000 1.010 402 S CB 0.583 63.791 63.200 0.013 0.000 0.944 402 S HN 0.810 nan 8.310 nan 0.000 0.536 403 C N 3.446 122.759 119.300 0.022 0.000 2.563 403 C HA 0.070 4.643 4.460 0.189 0.000 0.411 403 C C -0.683 174.313 174.990 0.009 0.000 1.386 403 C CA -0.809 58.220 59.018 0.019 0.000 1.703 403 C CB -0.693 27.063 27.740 0.027 0.000 2.596 403 C HN 0.721 nan 8.230 nan 0.000 0.605 404 P HA -0.093 nan 4.420 nan 0.000 0.217 404 P C 0.628 177.928 177.300 0.000 0.000 1.148 404 P CA 1.434 64.535 63.100 0.001 0.000 0.828 404 P CB 0.073 31.773 31.700 -0.000 0.000 0.783 405 L N -2.007 119.216 121.223 -0.001 0.000 3.110 405 L HA 0.213 4.666 4.340 0.189 0.000 0.266 405 L C 0.493 177.361 176.870 -0.003 0.000 1.257 405 L CA -0.746 54.092 54.840 -0.004 0.000 1.038 405 L CB -0.066 41.988 42.059 -0.009 0.000 1.395 405 L HN -0.024 nan 8.230 nan 0.000 0.566 406 C N 1.116 120.418 119.300 0.003 0.000 2.642 406 C HA 0.174 4.747 4.460 0.189 0.000 0.420 406 C C 1.825 176.817 174.990 0.003 0.000 1.349 406 C CA 0.006 59.028 59.018 0.006 0.000 1.821 406 C CB 0.380 28.129 27.740 0.014 0.000 2.637 406 C HN 0.451 nan 8.230 nan 0.000 0.605 407 V N 3.234 123.149 119.914 0.002 0.000 3.253 407 V HA 0.334 4.567 4.120 0.189 0.000 0.320 407 V C 0.469 176.567 176.094 0.006 0.000 1.442 407 V CA 0.102 62.403 62.300 0.002 0.000 1.097 407 V CB -0.882 30.939 31.823 -0.002 0.000 1.008 407 V HN 0.857 nan 8.190 nan 0.000 0.463 408 N N 3.131 121.836 118.700 0.009 0.000 2.485 408 N HA 0.404 5.257 4.740 0.189 0.000 0.243 408 N C -1.224 174.294 175.510 0.013 0.000 0.987 408 N CA -1.943 51.116 53.050 0.014 0.000 0.940 408 N CB 2.154 40.652 38.487 0.018 0.000 1.122 408 N HN 0.177 nan 8.380 nan 0.000 0.509 409 P HA -0.127 nan 4.420 nan 0.000 0.222 409 P C 1.262 178.558 177.300 -0.006 0.000 1.147 409 P CA 0.527 63.631 63.100 0.007 0.000 0.790 409 P CB 0.639 32.349 31.700 0.016 0.000 0.780 410 V N -0.163 119.755 119.914 0.007 0.000 2.667 410 V HA -0.177 4.056 4.120 0.189 0.000 0.252 410 V C 2.408 178.458 176.094 -0.073 0.000 1.065 410 V CA 1.529 63.818 62.300 -0.018 0.000 1.083 410 V CB -1.173 30.689 31.823 0.066 0.000 0.692 410 V HN 0.158 nan 8.190 nan 0.000 0.468 411 C N -0.135 119.155 119.300 -0.016 0.000 2.413 411 C HA -0.169 4.404 4.460 0.189 0.000 0.276 411 C C 2.776 177.754 174.990 -0.019 0.000 1.236 411 C CA 1.719 60.741 59.018 0.007 0.000 1.735 411 C CB -1.324 26.436 27.740 0.034 0.000 2.031 411 C HN 0.642 nan 8.230 nan 0.000 0.474 412 R N 0.955 121.434 120.500 -0.036 0.000 2.092 412 R HA -0.139 4.315 4.340 0.189 0.000 0.231 412 R C 2.028 178.273 176.300 -0.092 0.000 1.119 412 R CA 1.604 57.681 56.100 -0.038 0.000 0.970 412 R CB -0.242 30.042 30.300 -0.027 0.000 0.864 412 R HN 0.624 nan 8.270 nan 0.000 0.440 413 E N -0.754 119.325 120.200 -0.200 0.000 2.072 413 E HA -0.123 4.340 4.350 0.189 0.000 0.191 413 E C 1.845 178.120 176.600 -0.542 0.000 0.985 413 E CA 1.798 57.949 56.400 -0.415 0.000 0.801 413 E CB 0.014 29.318 29.700 -0.660 0.000 0.750 413 E HN 0.337 nan 8.360 nan 0.000 0.452 414 T N 1.194 115.485 114.554 -0.439 0.000 2.746 414 T HA -0.182 4.281 4.350 0.189 0.000 0.267 414 T C 1.797 176.614 174.700 0.195 0.000 1.039 414 T CA 1.380 63.405 62.100 -0.125 0.000 1.142 414 T CB -0.114 68.785 68.868 0.052 0.000 0.866 414 T HN 0.128 nan 8.240 nan 0.000 0.444 415 K N 1.035 121.511 120.400 0.127 0.000 2.032 415 K HA -0.116 4.317 4.320 0.189 0.000 0.209 415 K C 2.465 179.166 176.600 0.169 0.000 1.048 415 K CA 1.683 58.075 56.287 0.175 0.000 0.927 415 K CB -0.232 32.317 32.500 0.081 0.000 0.712 415 K HN 0.174 nan 8.250 nan 0.000 0.441 416 S N 0.587 116.333 115.700 0.075 0.000 2.382 416 S HA -0.143 4.440 4.470 0.189 0.000 0.228 416 S C 1.501 176.139 174.600 0.064 0.000 1.027 416 S CA 1.239 59.471 58.200 0.053 0.000 0.991 416 S CB -0.480 62.727 63.200 0.013 0.000 0.823 416 S HN 0.411 nan 8.310 nan 0.000 0.469 417 F N 1.644 121.542 119.950 -0.087 0.000 2.091 417 F HA -0.158 4.482 4.527 0.188 0.000 0.299 417 F C 1.620 177.270 175.800 -0.250 0.000 1.103 417 F CA 1.417 59.306 58.000 -0.184 0.000 1.228 417 F CB -0.440 38.397 39.000 -0.272 0.000 0.984 417 F HN 0.164 nan 8.300 nan 0.000 0.477 418 F N -0.091 119.899 119.950 0.066 0.000 2.270 418 F HA -0.058 4.584 4.527 0.192 0.000 0.295 418 F C 2.703 178.494 175.800 -0.016 0.000 1.087 418 F CA 1.359 59.360 58.000 0.001 0.000 1.365 418 F CB -1.164 37.926 39.000 0.150 0.000 1.056 418 F HN 0.008 nan 8.300 nan 0.000 0.506 419 T N -3.802 110.850 114.554 0.164 0.000 3.035 419 T HA -0.064 4.399 4.350 0.189 0.000 0.268 419 T C 1.673 176.386 174.700 0.021 0.000 1.109 419 T CA 1.311 63.465 62.100 0.090 0.000 1.119 419 T CB -0.404 68.509 68.868 0.075 0.000 0.900 419 T HN 0.081 nan 8.240 nan 0.000 0.503 420 S N 0.735 116.417 115.700 -0.031 0.000 2.556 420 S HA 0.181 4.764 4.470 0.189 0.000 0.216 420 S C 0.623 175.161 174.600 -0.104 0.000 0.970 420 S CA -0.400 57.763 58.200 -0.061 0.000 0.912 420 S CB -0.065 63.099 63.200 -0.061 0.000 0.790 420 S HN 0.468 nan 8.310 nan 0.000 0.504 421 Q N 2.259 121.973 119.800 -0.143 0.000 2.304 421 Q HA -0.008 4.445 4.340 0.189 0.000 0.301 421 Q C 0.317 176.274 176.000 -0.073 0.000 1.063 421 Q CA 0.484 56.197 55.803 -0.150 0.000 0.947 421 Q CB 0.196 28.872 28.738 -0.103 0.000 1.201 421 Q HN 0.520 nan 8.270 nan 0.000 0.389 422 Q N 2.317 122.074 119.800 -0.071 0.000 2.421 422 Q HA 0.177 4.631 4.340 0.189 0.000 0.255 422 Q C 0.145 176.127 176.000 -0.029 0.000 1.013 422 Q CA -0.390 55.387 55.803 -0.043 0.000 0.895 422 Q CB 0.504 29.217 28.738 -0.041 0.000 1.271 422 Q HN 0.563 nan 8.270 nan 0.000 0.460 423 L N 0.000 121.209 121.223 -0.024 0.000 2.949 423 L HA 0.000 4.453 4.340 0.189 0.000 0.249 423 L CA 0.000 54.828 54.840 -0.020 0.000 0.813 423 L CB 0.000 42.047 42.059 -0.020 0.000 0.961 423 L HN 0.000 nan 8.230 nan 0.000 0.502