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 2bel_1_A DATA FIRST_RESID 26 DATA SEQUENCE EFRPEMLQGK KVIVTGASKG IGREMAYHLA KMGAHVVVTA RSKETLQKVV DATA SEQUENCE SHCLELGAAS AHYIAGTMED MTFAEQFVAQ AGKLMGGLDM LILNHITNTS DATA SEQUENCE LNLFHDDIHH VRKSMEVNFL SYVVLTVAAL PMLKQSNGSI VVVSSLAGKV DATA SEQUENCE AYPMVAAYSA SKFALDGFFS SIRKEYSVSR VNVSITLCVL GLIDTETAMK DATA SEQUENCE AVSGIVHMQA APKEECALEI IKGGALRQEE VYYDSSLWTT LLI 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 26 E HA 0.000 nan 4.350 nan 0.000 0.291 26 E C 0.000 176.642 176.600 0.071 0.000 1.382 26 E CA 0.000 56.429 56.400 0.049 0.000 0.976 26 E CB 0.000 29.713 29.700 0.022 0.000 0.812 27 F N 3.115 123.048 119.950 -0.027 0.000 2.518 27 F HA 0.617 5.156 4.527 0.020 0.000 0.359 27 F C 0.888 176.673 175.800 -0.025 0.000 1.118 27 F CA 0.303 58.286 58.000 -0.029 0.000 1.287 27 F CB 0.734 39.711 39.000 -0.038 0.000 1.132 27 F HN 0.671 nan 8.300 nan 0.000 0.587 28 R N 4.966 124.904 120.500 -0.937 0.000 2.673 28 R HA 0.411 4.763 4.340 0.020 0.000 0.281 28 R C -2.657 172.946 176.300 -1.161 0.000 0.991 28 R CA -1.979 53.663 56.100 -0.763 0.000 0.896 28 R CB 0.948 31.044 30.300 -0.339 0.000 1.201 28 R HN 0.231 nan 8.270 nan 0.000 0.457 29 P HA -0.243 nan 4.420 nan 0.000 0.218 29 P C 0.213 177.388 177.300 -0.208 0.000 1.150 29 P CA 1.438 64.398 63.100 -0.234 0.000 0.841 29 P CB 0.226 31.912 31.700 -0.024 0.000 0.784 30 E N -1.537 118.534 120.200 -0.216 0.000 2.333 30 E HA -0.108 4.254 4.350 0.020 0.000 0.198 30 E C 1.897 178.416 176.600 -0.135 0.000 1.007 30 E CA 0.846 57.164 56.400 -0.136 0.000 0.845 30 E CB -0.796 28.837 29.700 -0.113 0.000 0.766 30 E HN 0.315 nan 8.360 nan 0.000 0.507 31 M N -0.165 119.299 119.600 -0.226 0.000 2.149 31 M HA -0.146 4.346 4.480 0.020 0.000 0.261 31 M C 1.197 177.471 176.300 -0.044 0.000 1.064 31 M CA 1.013 56.219 55.300 -0.156 0.000 1.102 31 M CB -0.019 32.434 32.600 -0.245 0.000 1.369 31 M HN 0.143 nan 8.290 nan 0.000 0.408 32 L N -0.098 121.118 121.223 -0.011 0.000 2.558 32 L HA 0.102 4.454 4.340 0.020 0.000 0.225 32 L C 1.168 178.055 176.870 0.028 0.000 1.128 32 L CA 0.625 55.496 54.840 0.052 0.000 0.868 32 L CB -0.956 41.171 42.059 0.113 0.000 1.006 32 L HN 0.368 nan 8.230 nan 0.000 0.454 33 Q N 0.488 120.286 119.800 -0.004 0.000 2.289 33 Q HA 0.189 4.541 4.340 0.020 0.000 0.273 33 Q C 1.000 177.005 176.000 0.008 0.000 1.029 33 Q CA 0.940 56.736 55.803 -0.011 0.000 0.896 33 Q CB 0.618 29.340 28.738 -0.027 0.000 1.182 33 Q HN 0.497 nan 8.270 nan 0.000 0.385 34 G N 3.754 112.555 108.800 0.002 0.000 2.175 34 G HA2 -0.238 3.734 3.960 0.020 0.000 0.265 34 G HA3 -0.238 3.734 3.960 0.020 0.000 0.265 34 G C -0.080 174.930 174.900 0.183 0.000 0.979 34 G CA 0.303 45.451 45.100 0.080 0.000 0.663 34 G HN 0.533 nan 8.290 nan 0.000 0.533 35 K N 0.461 120.936 120.400 0.126 0.000 2.237 35 K HA 0.366 4.698 4.320 0.020 0.000 0.270 35 K C 0.487 177.194 176.600 0.178 0.000 1.015 35 K CA -0.097 56.263 56.287 0.122 0.000 0.949 35 K CB 0.833 33.380 32.500 0.078 0.000 0.976 35 K HN 0.347 nan 8.250 nan 0.000 0.472 36 K N 1.741 122.212 120.400 0.119 0.000 2.299 36 K HA 0.301 4.633 4.320 0.020 0.000 0.268 36 K C -0.654 175.988 176.600 0.071 0.000 1.075 36 K CA -0.484 55.861 56.287 0.097 0.000 0.936 36 K CB 1.062 33.557 32.500 -0.008 0.000 1.228 36 K HN 0.150 nan 8.250 nan 0.000 0.454 37 V N 4.760 124.732 119.914 0.096 0.000 2.513 37 V HA 0.414 4.546 4.120 0.020 0.000 0.299 37 V C 0.001 176.144 176.094 0.082 0.000 1.035 37 V CA -0.929 61.417 62.300 0.076 0.000 0.889 37 V CB 1.641 33.513 31.823 0.082 0.000 0.988 37 V HN 0.622 nan 8.190 nan 0.000 0.440 38 I N 4.346 124.958 120.570 0.071 0.000 2.353 38 I HA 0.457 4.639 4.170 0.020 0.000 0.293 38 I C -0.622 175.564 176.117 0.115 0.000 0.992 38 I CA -0.523 60.848 61.300 0.118 0.000 1.268 38 I CB 1.783 39.853 38.000 0.118 0.000 1.387 38 I HN 0.307 nan 8.210 nan 0.000 0.478 39 V N 4.661 124.657 119.914 0.136 0.000 2.444 39 V HA 0.401 4.533 4.120 0.020 0.000 0.294 39 V C 0.256 176.404 176.094 0.088 0.000 1.022 39 V CA -0.647 61.705 62.300 0.086 0.000 0.850 39 V CB 1.624 33.483 31.823 0.059 0.000 0.992 39 V HN 0.844 nan 8.190 nan 0.000 0.426 40 T N 0.540 115.130 114.554 0.060 0.000 2.927 40 T HA 0.623 4.985 4.350 0.020 0.000 0.281 40 T C 0.892 175.635 174.700 0.071 0.000 0.998 40 T CA 0.183 62.305 62.100 0.036 0.000 1.019 40 T CB 1.503 70.412 68.868 0.067 0.000 1.061 40 T HN 2.039 nan 8.240 nan 0.000 0.518 41 G N 0.297 109.136 108.800 0.065 0.000 2.371 41 G HA2 0.044 4.016 3.960 0.020 0.000 0.299 41 G HA3 0.044 4.016 3.960 0.020 0.000 0.299 41 G C 0.546 175.463 174.900 0.028 0.000 1.014 41 G CA 0.058 45.209 45.100 0.085 0.000 1.097 41 G HN 1.561 nan 8.290 nan 0.000 0.512 42 A N -0.307 122.512 122.820 -0.002 0.000 2.503 42 A HA 0.606 4.938 4.320 0.020 0.000 0.263 42 A C 2.116 179.661 177.584 -0.065 0.000 1.258 42 A CA 1.291 53.308 52.037 -0.033 0.000 0.936 42 A CB -0.037 18.956 19.000 -0.011 0.000 1.070 42 A HN 1.536 nan 8.150 nan 0.000 0.522 43 S N 0.538 116.207 115.700 -0.052 0.000 2.461 43 S HA 0.058 4.540 4.470 0.020 0.000 0.228 43 S C 0.756 175.313 174.600 -0.072 0.000 1.005 43 S CA 0.746 58.908 58.200 -0.065 0.000 0.942 43 S CB -0.343 62.822 63.200 -0.058 0.000 0.776 43 S HN 0.731 nan 8.310 nan 0.000 0.514 44 K N -1.589 118.771 120.400 -0.066 0.000 2.556 44 K HA 0.618 4.950 4.320 0.020 0.000 0.289 44 K C 0.552 177.119 176.600 -0.054 0.000 1.040 44 K CA -0.741 55.509 56.287 -0.062 0.000 0.894 44 K CB 0.277 32.757 32.500 -0.034 0.000 1.547 44 K HN 0.319 nan 8.250 nan 0.000 0.417 45 G N 0.947 109.722 108.800 -0.042 0.000 2.566 45 G HA2 -0.340 3.632 3.960 0.020 0.000 0.280 45 G HA3 -0.340 3.632 3.960 0.020 0.000 0.280 45 G C 0.770 175.648 174.900 -0.036 0.000 1.225 45 G CA 0.459 45.545 45.100 -0.024 0.000 0.966 45 G HN 0.669 nan 8.290 nan 0.000 0.560 46 I N 1.773 122.335 120.570 -0.013 0.000 2.226 46 I HA -0.069 4.113 4.170 0.020 0.000 0.245 46 I C 3.107 179.205 176.117 -0.033 0.000 1.100 46 I CA 1.940 63.232 61.300 -0.012 0.000 1.374 46 I CB -0.738 37.268 38.000 0.010 0.000 1.057 46 I HN 0.668 nan 8.210 nan 0.000 0.413 47 G N 0.624 109.405 108.800 -0.031 0.000 2.446 47 G HA2 -0.306 3.666 3.960 0.020 0.000 0.217 47 G HA3 -0.306 3.666 3.960 0.020 0.000 0.217 47 G C 1.784 176.617 174.900 -0.111 0.000 1.168 47 G CA 0.919 45.994 45.100 -0.042 0.000 0.771 47 G HN 0.308 nan 8.290 nan 0.000 0.551 48 R N 0.116 120.505 120.500 -0.185 0.000 2.075 48 R HA -0.056 4.296 4.340 0.020 0.000 0.232 48 R C 2.434 178.390 176.300 -0.573 0.000 1.126 48 R CA 1.354 57.207 56.100 -0.411 0.000 0.963 48 R CB -0.179 29.875 30.300 -0.411 0.000 0.858 48 R HN 0.185 nan 8.270 nan 0.000 0.435 49 E N 0.685 120.701 120.200 -0.307 0.000 2.097 49 E HA -0.249 4.113 4.350 0.020 0.000 0.196 49 E C 1.984 178.527 176.600 -0.096 0.000 1.000 49 E CA 1.554 57.843 56.400 -0.185 0.000 0.804 49 E CB -0.269 29.396 29.700 -0.059 0.000 0.740 49 E HN 0.477 nan 8.360 nan 0.000 0.454 50 M N -0.032 119.553 119.600 -0.023 0.000 2.086 50 M HA -0.150 4.343 4.480 0.020 0.000 0.261 50 M C 2.376 178.713 176.300 0.062 0.000 1.067 50 M CA 1.606 56.947 55.300 0.067 0.000 1.116 50 M CB -0.351 32.264 32.600 0.025 0.000 1.348 50 M HN 0.096 nan 8.290 nan 0.000 0.407 51 A N -0.191 122.615 122.820 -0.023 0.000 1.883 51 A HA -0.207 4.125 4.320 0.020 0.000 0.217 51 A C 1.915 179.577 177.584 0.131 0.000 1.186 51 A CA 1.489 53.541 52.037 0.023 0.000 0.624 51 A CB -1.351 17.625 19.000 -0.041 0.000 0.822 51 A HN 0.573 nan 8.150 nan 0.000 0.444 52 Y N -1.323 118.971 120.300 -0.009 0.000 2.165 52 Y HA -0.287 4.275 4.550 0.021 0.000 0.286 52 Y C 2.852 178.713 175.900 -0.066 0.000 1.155 52 Y CA 0.921 58.984 58.100 -0.063 0.000 1.164 52 Y CB -0.330 38.077 38.460 -0.088 0.000 0.978 52 Y HN 0.423 nan 8.280 nan 0.000 0.513 53 H N 0.102 119.267 119.070 0.158 0.000 2.321 53 H HA -0.157 4.410 4.556 0.020 0.000 0.300 53 H C 2.391 177.762 175.328 0.073 0.000 1.087 53 H CA 1.480 57.580 56.048 0.086 0.000 1.319 53 H CB -0.505 29.281 29.762 0.041 0.000 1.379 53 H HN 0.354 nan 8.280 nan 0.000 0.501 54 L N 0.096 121.438 121.223 0.198 0.000 2.042 54 L HA -0.189 4.163 4.340 0.020 0.000 0.210 54 L C 2.903 179.825 176.870 0.087 0.000 1.076 54 L CA 1.044 55.961 54.840 0.129 0.000 0.749 54 L CB -0.516 41.607 42.059 0.107 0.000 0.893 54 L HN 0.216 nan 8.230 nan 0.000 0.432 55 A N 0.034 122.903 122.820 0.082 0.000 1.858 55 A HA -0.275 4.057 4.320 0.020 0.000 0.216 55 A C 2.343 179.928 177.584 0.001 0.000 1.190 55 A CA 2.022 54.075 52.037 0.026 0.000 0.617 55 A CB -0.526 18.486 19.000 0.020 0.000 0.827 55 A HN 0.273 nan 8.150 nan 0.000 0.443 56 K N -1.180 119.231 120.400 0.018 0.000 2.218 56 K HA -0.102 4.230 4.320 0.020 0.000 0.205 56 K C 1.838 178.457 176.600 0.033 0.000 1.046 56 K CA 1.830 58.127 56.287 0.015 0.000 0.933 56 K CB -0.220 32.313 32.500 0.056 0.000 0.728 56 K HN 0.566 nan 8.250 nan 0.000 0.454 57 M N -1.690 117.944 119.600 0.057 0.000 2.541 57 M HA 0.096 4.588 4.480 0.020 0.000 0.252 57 M C 0.845 177.150 176.300 0.008 0.000 1.125 57 M CA 0.782 56.112 55.300 0.050 0.000 1.091 57 M CB 0.974 33.631 32.600 0.096 0.000 1.420 57 M HN 0.369 nan 8.290 nan 0.000 0.486 58 G N 0.986 109.777 108.800 -0.015 0.000 2.130 58 G HA2 -0.135 3.837 3.960 0.020 0.000 0.216 58 G HA3 -0.135 3.837 3.960 0.020 0.000 0.216 58 G C 0.091 174.936 174.900 -0.091 0.000 0.999 58 G CA -0.057 45.006 45.100 -0.061 0.000 0.686 58 G HN 0.650 nan 8.290 nan 0.000 0.515 59 A N 0.199 122.994 122.820 -0.043 0.000 2.296 59 A HA 0.675 5.007 4.320 0.020 0.000 0.264 59 A C 0.556 178.074 177.584 -0.111 0.000 1.097 59 A CA -0.315 51.708 52.037 -0.022 0.000 0.811 59 A CB 0.280 19.313 19.000 0.056 0.000 1.072 59 A HN 0.497 nan 8.150 nan 0.000 0.495 60 H N -0.682 118.413 119.070 0.041 0.000 2.511 60 H HA 0.459 5.027 4.556 0.020 0.000 0.346 60 H C -0.233 175.134 175.328 0.064 0.000 1.128 60 H CA 0.216 56.294 56.048 0.051 0.000 1.342 60 H CB 1.275 31.071 29.762 0.056 0.000 1.470 60 H HN 0.603 nan 8.280 nan 0.000 0.546 61 V N -0.184 119.849 119.914 0.198 0.000 2.760 61 V HA 0.499 4.631 4.120 0.020 0.000 0.309 61 V C -0.640 175.569 176.094 0.192 0.000 1.077 61 V CA -0.849 61.548 62.300 0.162 0.000 0.910 61 V CB 1.710 33.609 31.823 0.126 0.000 1.008 61 V HN 0.415 nan 8.190 nan 0.000 0.424 62 V N 5.235 125.261 119.914 0.186 0.000 2.407 62 V HA 0.647 4.779 4.120 0.020 0.000 0.291 62 V C 0.124 176.391 176.094 0.288 0.000 1.018 62 V CA -0.275 62.165 62.300 0.234 0.000 0.842 62 V CB 1.611 33.524 31.823 0.150 0.000 0.996 62 V HN 1.109 nan 8.190 nan 0.000 0.426 63 V N 2.079 122.168 119.914 0.291 0.000 2.732 63 V HA 0.963 5.096 4.120 0.020 0.000 0.310 63 V C -0.185 176.054 176.094 0.241 0.000 1.053 63 V CA -0.256 62.182 62.300 0.230 0.000 0.957 63 V CB 1.812 33.727 31.823 0.152 0.000 1.018 63 V HN 0.824 nan 8.190 nan 0.000 0.452 64 T N 1.234 115.833 114.554 0.076 0.000 2.868 64 T HA 0.889 5.251 4.350 0.020 0.000 0.306 64 T C -0.653 174.000 174.700 -0.078 0.000 1.224 64 T CA 0.393 62.463 62.100 -0.049 0.000 1.012 64 T CB 1.685 70.255 68.868 -0.496 0.000 1.221 64 T HN 2.220 nan 8.240 nan 0.000 0.499 65 A N 1.978 124.748 122.820 -0.083 0.000 2.428 65 A HA 0.584 4.916 4.320 0.020 0.000 0.304 65 A C 0.156 177.669 177.584 -0.120 0.000 1.085 65 A CA -0.521 51.462 52.037 -0.090 0.000 0.605 65 A CB 0.306 19.274 19.000 -0.053 0.000 1.393 65 A HN 0.768 nan 8.150 nan 0.000 0.541 66 R N 0.071 120.503 120.500 -0.114 0.000 2.200 66 R HA 0.177 4.529 4.340 0.020 0.000 0.208 66 R C -0.069 176.174 176.300 -0.095 0.000 1.033 66 R CA 1.119 57.138 56.100 -0.136 0.000 1.000 66 R CB 0.117 30.350 30.300 -0.112 0.000 0.906 66 R HN 0.456 nan 8.270 nan 0.000 0.462 67 S N 0.963 116.615 115.700 -0.081 0.000 2.423 67 S HA 0.087 4.569 4.470 0.020 0.000 0.317 67 S C 0.716 175.241 174.600 -0.126 0.000 1.065 67 S CA -0.536 57.615 58.200 -0.082 0.000 1.111 67 S CB 1.863 65.019 63.200 -0.072 0.000 0.968 67 S HN 0.019 nan 8.310 nan 0.000 0.474 68 K N 1.941 122.273 120.400 -0.112 0.000 2.009 68 K HA -0.142 4.190 4.320 0.020 0.000 0.210 68 K C 2.590 178.986 176.600 -0.340 0.000 1.049 68 K CA 1.672 57.832 56.287 -0.212 0.000 0.929 68 K CB -0.872 31.618 32.500 -0.016 0.000 0.714 68 K HN 0.905 nan 8.250 nan 0.000 0.440 69 E N 1.082 121.178 120.200 -0.174 0.000 2.077 69 E HA -0.213 4.149 4.350 0.020 0.000 0.193 69 E C 2.220 178.725 176.600 -0.158 0.000 0.989 69 E CA 1.834 58.150 56.400 -0.141 0.000 0.800 69 E CB -1.861 27.796 29.700 -0.072 0.000 0.746 69 E HN 0.834 nan 8.360 nan 0.000 0.452 70 T N -0.238 114.229 114.554 -0.145 0.000 2.857 70 T HA 0.063 4.425 4.350 0.020 0.000 0.266 70 T C 2.228 176.843 174.700 -0.141 0.000 1.048 70 T CA 1.194 63.228 62.100 -0.110 0.000 1.139 70 T CB -0.640 68.180 68.868 -0.080 0.000 0.874 70 T HN 0.287 nan 8.240 nan 0.000 0.455 71 L N 0.740 121.817 121.223 -0.243 0.000 2.042 71 L HA -0.128 4.224 4.340 0.020 0.000 0.210 71 L C 3.127 179.817 176.870 -0.300 0.000 1.076 71 L CA 1.469 56.140 54.840 -0.282 0.000 0.749 71 L CB -0.640 41.173 42.059 -0.410 0.000 0.893 71 L HN 0.276 nan 8.230 nan 0.000 0.432 72 Q N 0.482 120.011 119.800 -0.451 0.000 2.084 72 Q HA -0.188 4.164 4.340 0.020 0.000 0.202 72 Q C 2.334 178.318 176.000 -0.027 0.000 0.978 72 Q CA 1.940 57.631 55.803 -0.186 0.000 0.844 72 Q CB -0.100 28.557 28.738 -0.135 0.000 0.898 72 Q HN 0.106 nan 8.270 nan 0.000 0.426 73 K N -0.992 119.387 120.400 -0.034 0.000 2.020 73 K HA -0.118 4.214 4.320 0.020 0.000 0.212 73 K C 2.202 178.875 176.600 0.122 0.000 1.050 73 K CA 1.342 57.646 56.287 0.028 0.000 0.929 73 K CB -1.244 31.260 32.500 0.006 0.000 0.714 73 K HN 0.309 nan 8.250 nan 0.000 0.443 74 V N 0.541 120.535 119.914 0.134 0.000 2.343 74 V HA -0.217 3.915 4.120 0.020 0.000 0.247 74 V C 2.298 178.557 176.094 0.274 0.000 1.051 74 V CA 1.872 64.339 62.300 0.278 0.000 1.036 74 V CB -0.590 31.289 31.823 0.093 0.000 0.654 74 V HN 0.225 nan 8.190 nan 0.000 0.451 75 V N 1.058 121.071 119.914 0.165 0.000 2.255 75 V HA -0.265 3.867 4.120 0.020 0.000 0.247 75 V C 2.789 178.952 176.094 0.116 0.000 1.051 75 V CA 2.551 64.941 62.300 0.149 0.000 1.018 75 V CB -0.854 31.077 31.823 0.180 0.000 0.641 75 V HN 0.782 nan 8.190 nan 0.000 0.445 76 S N -0.578 115.187 115.700 0.109 0.000 2.382 76 S HA -0.306 4.176 4.470 0.020 0.000 0.228 76 S C 1.984 176.635 174.600 0.085 0.000 1.027 76 S CA 1.888 60.135 58.200 0.077 0.000 0.991 76 S CB -0.695 62.544 63.200 0.066 0.000 0.823 76 S HN 0.741 nan 8.310 nan 0.000 0.469 77 H N 0.800 119.868 119.070 -0.004 0.000 2.357 77 H HA 0.066 4.634 4.556 0.020 0.000 0.301 77 H C 2.154 177.423 175.328 -0.098 0.000 1.082 77 H CA 1.359 57.345 56.048 -0.103 0.000 1.342 77 H CB -0.990 28.637 29.762 -0.226 0.000 1.389 77 H HN 0.503 nan 8.280 nan 0.000 0.511 78 C N 0.025 119.335 119.300 0.016 0.000 2.413 78 C HA -0.130 4.342 4.460 0.020 0.000 0.276 78 C C 2.963 177.907 174.990 -0.078 0.000 1.236 78 C CA 1.034 60.045 59.018 -0.011 0.000 1.735 78 C CB -1.192 26.616 27.740 0.114 0.000 2.031 78 C HN 0.538 nan 8.230 nan 0.000 0.474 79 L N 0.425 121.619 121.223 -0.048 0.000 2.012 79 L HA -0.219 4.133 4.340 0.020 0.000 0.210 79 L C 2.660 179.479 176.870 -0.085 0.000 1.073 79 L CA 1.735 56.540 54.840 -0.059 0.000 0.748 79 L CB -0.894 41.144 42.059 -0.036 0.000 0.891 79 L HN 0.438 nan 8.230 nan 0.000 0.431 80 E N 0.149 120.288 120.200 -0.102 0.000 2.097 80 E HA -0.253 4.109 4.350 0.020 0.000 0.196 80 E C 2.212 178.702 176.600 -0.183 0.000 1.000 80 E CA 1.301 57.626 56.400 -0.125 0.000 0.804 80 E CB -0.205 29.426 29.700 -0.115 0.000 0.740 80 E HN 0.483 nan 8.360 nan 0.000 0.454 81 L N -0.908 120.147 121.223 -0.280 0.000 2.478 81 L HA 0.041 4.394 4.340 0.020 0.000 0.223 81 L C 1.331 178.121 176.870 -0.134 0.000 1.140 81 L CA 0.552 55.243 54.840 -0.249 0.000 0.842 81 L CB 0.132 41.991 42.059 -0.333 0.000 0.953 81 L HN 0.316 nan 8.230 nan 0.000 0.452 82 G N -0.235 108.499 108.800 -0.111 0.000 2.145 82 G HA2 -0.156 3.816 3.960 0.020 0.000 0.176 82 G HA3 -0.156 3.816 3.960 0.020 0.000 0.176 82 G C 0.306 175.158 174.900 -0.079 0.000 1.013 82 G CA -0.294 44.758 45.100 -0.080 0.000 0.689 82 G HN 0.430 nan 8.290 nan 0.000 0.506 83 A N 0.118 122.892 122.820 -0.077 0.000 2.567 83 A HA 0.659 4.991 4.320 0.020 0.000 0.240 83 A C 1.910 179.413 177.584 -0.135 0.000 1.053 83 A CA 1.167 53.154 52.037 -0.084 0.000 0.755 83 A CB 0.188 19.159 19.000 -0.048 0.000 0.978 83 A HN 1.955 nan 8.150 nan 0.000 0.507 84 A N 2.682 125.354 122.820 -0.247 0.000 1.892 84 A HA 0.159 4.491 4.320 0.020 0.000 0.218 84 A C 1.380 178.822 177.584 -0.237 0.000 1.188 84 A CA 2.172 53.980 52.037 -0.381 0.000 0.631 84 A CB -0.641 17.814 19.000 -0.909 0.000 0.822 84 A HN 2.245 nan 8.150 nan 0.000 0.447 85 S N -3.974 111.639 115.700 -0.145 0.000 2.588 85 S HA 0.717 5.199 4.470 0.020 0.000 0.269 85 S C -0.874 173.728 174.600 0.003 0.000 1.157 85 S CA -0.100 58.123 58.200 0.038 0.000 0.824 85 S CB 1.277 64.651 63.200 0.290 0.000 1.126 85 S HN 1.788 nan 8.310 nan 0.000 0.464 86 A N 1.654 124.352 122.820 -0.204 0.000 2.465 86 A HA 0.775 5.107 4.320 0.020 0.000 0.292 86 A C -1.285 176.077 177.584 -0.370 0.000 1.041 86 A CA -0.620 51.335 52.037 -0.136 0.000 0.718 86 A CB 0.956 19.935 19.000 -0.035 0.000 1.266 86 A HN 0.876 nan 8.150 nan 0.000 0.403 87 H N 0.715 119.865 119.070 0.134 0.000 2.980 87 H HA 0.559 5.126 4.556 0.020 0.000 0.367 87 H C -1.434 174.014 175.328 0.200 0.000 1.206 87 H CA -0.194 55.926 56.048 0.121 0.000 1.126 87 H CB 2.150 31.938 29.762 0.043 0.000 1.838 87 H HN 0.828 nan 8.280 nan 0.000 0.552 88 Y N -0.254 120.188 120.300 0.236 0.000 2.549 88 Y HA 0.767 5.328 4.550 0.018 0.000 0.339 88 Y C -1.186 174.852 175.900 0.229 0.000 1.053 88 Y CA -1.153 57.070 58.100 0.204 0.000 1.105 88 Y CB 1.449 39.988 38.460 0.132 0.000 1.258 88 Y HN 0.416 nan 8.280 nan 0.000 0.478 89 I N 2.813 123.587 120.570 0.341 0.000 2.534 89 I HA 0.600 4.782 4.170 0.020 0.000 0.286 89 I C -0.808 175.548 176.117 0.398 0.000 1.094 89 I CA -1.178 60.298 61.300 0.294 0.000 1.055 89 I CB 1.916 40.187 38.000 0.451 0.000 1.225 89 I HN 0.940 nan 8.210 nan 0.000 0.435 90 A N 4.488 127.511 122.820 0.339 0.000 2.306 90 A HA 0.978 5.310 4.320 0.020 0.000 0.314 90 A C 0.145 177.602 177.584 -0.212 0.000 1.164 90 A CA -0.167 51.948 52.037 0.131 0.000 0.822 90 A CB 1.131 20.223 19.000 0.154 0.000 1.130 90 A HN 0.963 nan 8.150 nan 0.000 0.496 91 G N -0.668 107.766 108.800 -0.611 0.000 2.338 91 G HA2 0.485 4.457 3.960 0.020 0.000 0.295 91 G HA3 0.485 4.457 3.960 0.020 0.000 0.295 91 G C -0.800 173.530 174.900 -0.951 0.000 1.461 91 G CA 0.140 44.444 45.100 -1.328 0.000 0.817 91 G HN 1.012 nan 8.290 nan 0.000 0.556 92 T N 0.559 114.694 114.554 -0.699 0.000 2.837 92 T HA 0.448 4.810 4.350 0.020 0.000 0.285 92 T C 1.329 175.951 174.700 -0.131 0.000 0.984 92 T CA -0.585 61.334 62.100 -0.302 0.000 1.049 92 T CB 0.705 69.484 68.868 -0.149 0.000 0.947 92 T HN 0.326 nan 8.240 nan 0.000 0.472 93 M N 3.341 122.908 119.600 -0.055 0.000 2.628 93 M HA 0.141 4.633 4.480 0.020 0.000 0.232 93 M C 1.593 177.956 176.300 0.104 0.000 1.128 93 M CA 0.573 55.892 55.300 0.032 0.000 1.040 93 M CB -0.736 31.751 32.600 -0.188 0.000 1.608 93 M HN 0.753 nan 8.290 nan 0.000 0.507 94 E N 0.179 120.421 120.200 0.070 0.000 2.150 94 E HA -0.127 4.235 4.350 0.020 0.000 0.193 94 E C 0.464 177.103 176.600 0.065 0.000 0.985 94 E CA 0.546 56.985 56.400 0.065 0.000 0.814 94 E CB 0.077 29.804 29.700 0.044 0.000 0.752 94 E HN 0.319 nan 8.360 nan 0.000 0.466 95 D N 0.356 120.803 120.400 0.078 0.000 2.365 95 D HA 0.007 4.659 4.640 0.020 0.000 0.237 95 D C 0.870 177.254 176.300 0.139 0.000 1.190 95 D CA -0.053 54.007 54.000 0.101 0.000 0.867 95 D CB 0.772 41.636 40.800 0.107 0.000 1.050 95 D HN -0.118 nan 8.370 nan 0.000 0.491 96 M N 2.303 121.958 119.600 0.091 0.000 2.296 96 M HA -0.090 4.402 4.480 0.020 0.000 0.265 96 M C 1.717 178.059 176.300 0.069 0.000 1.064 96 M CA 0.857 56.200 55.300 0.073 0.000 1.109 96 M CB -0.949 31.674 32.600 0.038 0.000 1.396 96 M HN 0.319 nan 8.290 nan 0.000 0.430 97 T N 0.730 115.333 114.554 0.081 0.000 2.777 97 T HA -0.138 4.224 4.350 0.020 0.000 0.266 97 T C 1.533 176.289 174.700 0.093 0.000 1.040 97 T CA 1.145 63.288 62.100 0.072 0.000 1.141 97 T CB -0.455 68.456 68.868 0.072 0.000 0.868 97 T HN 0.327 nan 8.240 nan 0.000 0.444 98 F N 2.454 122.421 119.950 0.029 0.000 2.126 98 F HA -0.063 4.474 4.527 0.017 0.000 0.299 98 F C 2.366 178.214 175.800 0.081 0.000 1.096 98 F CA 0.948 58.974 58.000 0.043 0.000 1.255 98 F CB -0.750 38.256 39.000 0.010 0.000 0.997 98 F HN 0.143 nan 8.300 nan 0.000 0.479 99 A N 0.476 123.268 122.820 -0.046 0.000 1.865 99 A HA -0.236 4.096 4.320 0.020 0.000 0.217 99 A C 2.158 179.686 177.584 -0.094 0.000 1.191 99 A CA 2.017 53.998 52.037 -0.093 0.000 0.623 99 A CB -1.063 17.960 19.000 0.038 0.000 0.826 99 A HN 0.577 nan 8.150 nan 0.000 0.444 100 E N -0.451 119.715 120.200 -0.057 0.000 2.038 100 E HA -0.275 4.087 4.350 0.020 0.000 0.195 100 E C 2.348 178.886 176.600 -0.103 0.000 1.000 100 E CA 1.588 57.955 56.400 -0.056 0.000 0.803 100 E CB -0.328 29.354 29.700 -0.030 0.000 0.750 100 E HN 0.737 nan 8.360 nan 0.000 0.448 101 Q N -0.008 119.723 119.800 -0.116 0.000 2.061 101 Q HA -0.191 4.161 4.340 0.020 0.000 0.204 101 Q C 2.133 178.013 176.000 -0.200 0.000 0.984 101 Q CA 1.416 57.144 55.803 -0.125 0.000 0.846 101 Q CB -0.325 28.373 28.738 -0.068 0.000 0.902 101 Q HN 0.247 nan 8.270 nan 0.000 0.421 102 F N 1.111 120.757 119.950 -0.507 0.000 2.087 102 F HA -0.286 4.253 4.527 0.021 0.000 0.299 102 F C 1.935 177.567 175.800 -0.278 0.000 1.100 102 F CA 1.441 59.115 58.000 -0.544 0.000 1.226 102 F CB -0.521 37.905 39.000 -0.956 0.000 0.983 102 F HN -0.179 nan 8.300 nan 0.000 0.479 103 V N 0.771 120.380 119.914 -0.508 0.000 2.261 103 V HA -0.289 3.844 4.120 0.020 0.000 0.246 103 V C 2.842 178.708 176.094 -0.381 0.000 1.047 103 V CA 1.898 63.899 62.300 -0.498 0.000 1.015 103 V CB -1.724 29.978 31.823 -0.203 0.000 0.642 103 V HN 0.539 nan 8.190 nan 0.000 0.446 104 A N -0.297 122.371 122.820 -0.253 0.000 1.873 104 A HA -0.342 3.990 4.320 0.020 0.000 0.218 104 A C 2.360 179.813 177.584 -0.218 0.000 1.193 104 A CA 3.203 55.127 52.037 -0.188 0.000 0.629 104 A CB -1.043 17.878 19.000 -0.131 0.000 0.826 104 A HN 0.657 nan 8.150 nan 0.000 0.447 105 Q N -1.242 118.409 119.800 -0.249 0.000 2.167 105 Q HA 0.201 4.553 4.340 0.020 0.000 0.202 105 Q C 2.414 178.246 176.000 -0.281 0.000 0.970 105 Q CA 2.334 58.004 55.803 -0.223 0.000 0.855 105 Q CB -1.211 27.428 28.738 -0.164 0.000 0.911 105 Q HN 1.155 nan 8.270 nan 0.000 0.438 106 A N 0.875 123.430 122.820 -0.441 0.000 1.855 106 A HA 0.193 4.525 4.320 0.020 0.000 0.215 106 A C 2.739 180.163 177.584 -0.267 0.000 1.191 106 A CA 1.821 53.609 52.037 -0.415 0.000 0.613 106 A CB -1.099 17.482 19.000 -0.700 0.000 0.829 106 A HN 0.785 nan 8.150 nan 0.000 0.442 107 G N -0.624 108.022 108.800 -0.256 0.000 2.432 107 G HA2 -0.250 3.722 3.960 0.020 0.000 0.219 107 G HA3 -0.250 3.722 3.960 0.020 0.000 0.219 107 G C 1.652 176.456 174.900 -0.159 0.000 1.135 107 G CA 1.211 46.204 45.100 -0.179 0.000 0.767 107 G HN 0.545 nan 8.290 nan 0.000 0.550 108 K N -0.145 120.154 120.400 -0.169 0.000 2.025 108 K HA 0.079 4.411 4.320 0.020 0.000 0.207 108 K C 2.563 179.065 176.600 -0.163 0.000 1.049 108 K CA 0.688 56.886 56.287 -0.148 0.000 0.933 108 K CB -0.266 32.150 32.500 -0.140 0.000 0.714 108 K HN 0.314 nan 8.250 nan 0.000 0.438 109 L N 0.416 121.517 121.223 -0.203 0.000 2.081 109 L HA -0.204 4.148 4.340 0.020 0.000 0.212 109 L C 2.423 179.183 176.870 -0.183 0.000 1.080 109 L CA 1.371 56.055 54.840 -0.260 0.000 0.754 109 L CB -0.226 41.597 42.059 -0.392 0.000 0.893 109 L HN 0.271 nan 8.230 nan 0.000 0.433 110 M N -1.101 118.405 119.600 -0.156 0.000 2.509 110 M HA 0.189 4.681 4.480 0.020 0.000 0.250 110 M C 1.037 177.214 176.300 -0.205 0.000 1.132 110 M CA 0.515 55.704 55.300 -0.185 0.000 1.080 110 M CB 0.286 32.797 32.600 -0.147 0.000 1.408 110 M HN 0.345 nan 8.290 nan 0.000 0.484 111 G N 2.213 110.922 108.800 -0.153 0.000 2.359 111 G HA2 0.010 3.982 3.960 0.020 0.000 0.298 111 G HA3 0.010 3.982 3.960 0.020 0.000 0.298 111 G C 0.258 175.088 174.900 -0.116 0.000 1.030 111 G CA 0.185 45.210 45.100 -0.125 0.000 1.149 111 G HN 0.858 nan 8.290 nan 0.000 0.512 112 G N -1.641 107.093 108.800 -0.110 0.000 2.354 112 G HA2 0.518 4.490 3.960 0.020 0.000 0.582 112 G HA3 0.518 4.490 3.960 0.020 0.000 0.582 112 G C -1.316 173.534 174.900 -0.084 0.000 1.316 112 G CA -0.150 44.897 45.100 -0.089 0.000 0.995 112 G HN 1.839 nan 8.290 nan 0.000 0.573 113 L N -0.044 121.144 121.223 -0.059 0.000 2.676 113 L HA 0.647 4.999 4.340 0.020 0.000 0.262 113 L C -0.304 176.555 176.870 -0.019 0.000 0.932 113 L CA -0.421 54.394 54.840 -0.042 0.000 0.932 113 L CB 1.913 43.939 42.059 -0.056 0.000 1.355 113 L HN 0.658 nan 8.230 nan 0.000 0.421 114 D N 3.850 124.250 120.400 -0.000 0.000 2.431 114 D HA 0.216 4.868 4.640 0.020 0.000 0.227 114 D C -0.021 176.292 176.300 0.021 0.000 1.030 114 D CA 0.587 54.594 54.000 0.013 0.000 0.897 114 D CB 0.974 41.789 40.800 0.026 0.000 1.058 114 D HN 0.426 nan 8.370 nan 0.000 0.500 115 M N 1.443 121.058 119.600 0.024 0.000 2.238 115 M HA 0.265 4.757 4.480 0.020 0.000 0.278 115 M C -2.162 174.152 176.300 0.023 0.000 1.040 115 M CA -0.721 54.595 55.300 0.027 0.000 0.969 115 M CB 2.538 35.158 32.600 0.035 0.000 1.694 115 M HN -0.201 nan 8.290 nan 0.000 0.472 116 L N 7.023 128.255 121.223 0.016 0.000 2.276 116 L HA 0.602 4.954 4.340 0.020 0.000 0.286 116 L C -1.434 175.424 176.870 -0.020 0.000 1.024 116 L CA -0.019 54.827 54.840 0.010 0.000 0.826 116 L CB 0.897 42.965 42.059 0.015 0.000 1.211 116 L HN 0.650 nan 8.230 nan 0.000 0.422 117 I N 6.659 127.220 120.570 -0.014 0.000 2.330 117 I HA 0.264 4.446 4.170 0.020 0.000 0.286 117 I C -0.656 175.408 176.117 -0.088 0.000 1.025 117 I CA -0.426 60.846 61.300 -0.046 0.000 1.197 117 I CB 0.884 38.876 38.000 -0.012 0.000 1.358 117 I HN 0.429 nan 8.210 nan 0.000 0.467 118 L N 6.463 127.559 121.223 -0.211 0.000 2.259 118 L HA 0.346 4.698 4.340 0.020 0.000 0.288 118 L C 0.511 177.183 176.870 -0.331 0.000 1.051 118 L CA -0.006 54.544 54.840 -0.483 0.000 0.824 118 L CB 0.749 42.208 42.059 -1.000 0.000 1.206 118 L HN 0.615 nan 8.230 nan 0.000 0.429 119 N N 0.596 119.213 118.700 -0.139 0.000 2.218 119 N HA -0.044 4.708 4.740 0.020 0.000 0.224 119 N C 0.535 176.109 175.510 0.106 0.000 1.248 119 N CA -0.286 52.784 53.050 0.033 0.000 0.875 119 N CB 0.515 39.021 38.487 0.030 0.000 1.165 119 N HN 0.634 nan 8.380 nan 0.000 0.485 120 H N 0.172 119.313 119.070 0.118 0.000 2.745 120 H HA 0.389 4.955 4.556 0.017 0.000 0.373 120 H C -0.588 174.887 175.328 0.245 0.000 1.226 120 H CA 0.005 56.141 56.048 0.146 0.000 1.435 120 H CB 0.979 30.798 29.762 0.095 0.000 1.461 120 H HN 0.172 nan 8.280 nan 0.000 0.616 121 I N 0.244 120.940 120.570 0.210 0.000 2.787 121 I HA 0.135 4.317 4.170 0.020 0.000 0.294 121 I C -0.486 175.745 176.117 0.191 0.000 1.365 121 I CA -0.210 61.184 61.300 0.156 0.000 1.029 121 I CB 2.432 40.532 38.000 0.167 0.000 1.313 121 I HN 0.885 nan 8.210 nan 0.000 0.431 122 T N 4.716 119.379 114.554 0.181 0.000 2.904 122 T HA 0.214 4.576 4.350 0.020 0.000 0.290 122 T C 0.075 174.878 174.700 0.172 0.000 1.018 122 T CA -0.269 61.935 62.100 0.173 0.000 1.075 122 T CB 0.228 69.196 68.868 0.167 0.000 0.986 122 T HN 0.654 nan 8.240 nan 0.000 0.523 123 N N 2.607 121.392 118.700 0.141 0.000 2.447 123 N HA 0.043 4.796 4.740 0.020 0.000 0.263 123 N C -1.015 174.576 175.510 0.135 0.000 1.226 123 N CA 0.612 53.726 53.050 0.107 0.000 0.906 123 N CB 0.392 38.919 38.487 0.067 0.000 1.060 123 N HN 0.558 nan 8.380 nan 0.000 0.468 124 T N 1.455 116.056 114.554 0.079 0.000 2.971 124 T HA 0.329 4.691 4.350 0.020 0.000 0.304 124 T C -0.779 173.893 174.700 -0.046 0.000 1.038 124 T CA -0.779 61.357 62.100 0.061 0.000 1.007 124 T CB 1.404 70.339 68.868 0.113 0.000 1.055 124 T HN 0.585 nan 8.240 nan 0.000 0.451 125 S N 1.855 117.506 115.700 -0.082 0.000 2.671 125 S HA 0.781 5.263 4.470 0.020 0.000 0.299 125 S C -0.870 173.687 174.600 -0.071 0.000 1.116 125 S CA -1.059 57.093 58.200 -0.081 0.000 0.912 125 S CB 0.748 63.906 63.200 -0.069 0.000 1.130 125 S HN 0.360 nan 8.310 nan 0.000 0.501 126 L N 3.083 124.270 121.223 -0.059 0.000 2.530 126 L HA 0.386 4.738 4.340 0.020 0.000 0.273 126 L C -0.034 176.826 176.870 -0.016 0.000 1.141 126 L CA 0.671 55.491 54.840 -0.033 0.000 0.905 126 L CB -1.201 40.841 42.059 -0.028 0.000 1.202 126 L HN 0.611 nan 8.230 nan 0.000 0.473 127 N N 3.855 122.556 118.700 0.001 0.000 2.264 127 N HA 0.402 5.154 4.740 0.020 0.000 0.288 127 N C -0.822 174.707 175.510 0.031 0.000 1.094 127 N CA -0.748 52.310 53.050 0.014 0.000 0.817 127 N CB 2.303 40.787 38.487 -0.005 0.000 1.604 127 N HN 0.299 nan 8.380 nan 0.000 0.473 128 L N 1.374 122.604 121.223 0.011 0.000 2.456 128 L HA 0.186 4.538 4.340 0.020 0.000 0.272 128 L C 0.335 177.097 176.870 -0.180 0.000 1.189 128 L CA -0.136 54.661 54.840 -0.072 0.000 0.846 128 L CB 0.093 42.093 42.059 -0.099 0.000 1.111 128 L HN 0.466 nan 8.230 nan 0.000 0.475 129 F N 3.424 123.202 119.950 -0.286 0.000 2.472 129 F HA 0.146 4.681 4.527 0.013 0.000 0.364 129 F C 0.960 176.469 175.800 -0.486 0.000 1.090 129 F CA 0.299 58.150 58.000 -0.248 0.000 1.188 129 F CB 0.142 39.077 39.000 -0.109 0.000 1.105 129 F HN 0.435 nan 8.300 nan 0.000 0.536 130 H N 3.277 121.840 119.070 -0.846 0.000 2.258 130 H HA 0.136 4.703 4.556 0.018 0.000 0.185 130 H C 0.318 175.057 175.328 -0.982 0.000 0.986 130 H CA 0.774 56.407 56.048 -0.691 0.000 1.166 130 H CB 0.327 29.904 29.762 -0.307 0.000 1.161 130 H HN 0.626 nan 8.280 nan 0.000 0.420 131 D N -0.230 119.823 120.400 -0.578 0.000 2.651 131 D HA 0.000 4.652 4.640 0.020 0.000 0.280 131 D C -0.325 175.893 176.300 -0.137 0.000 1.496 131 D CA -0.119 53.684 54.000 -0.330 0.000 0.792 131 D CB -0.175 40.552 40.800 -0.122 0.000 1.144 131 D HN -0.024 nan 8.370 nan 0.000 0.470 132 D N 1.627 121.950 120.400 -0.129 0.000 2.631 132 D HA 0.102 4.754 4.640 0.020 0.000 0.227 132 D C 1.320 177.799 176.300 0.299 0.000 1.146 132 D CA -0.390 53.684 54.000 0.124 0.000 1.009 132 D CB 0.281 41.169 40.800 0.147 0.000 1.057 132 D HN 0.022 nan 8.370 nan 0.000 0.509 133 I N 1.478 122.199 120.570 0.252 0.000 2.361 133 I HA -0.220 3.962 4.170 0.020 0.000 0.251 133 I C 2.163 178.399 176.117 0.198 0.000 1.133 133 I CA 0.833 62.274 61.300 0.235 0.000 1.413 133 I CB -1.008 37.090 38.000 0.165 0.000 1.073 133 I HN 0.540 nan 8.210 nan 0.000 0.424 134 H N 0.700 119.843 119.070 0.122 0.000 2.319 134 H HA -0.265 4.307 4.556 0.028 0.000 0.299 134 H C 2.364 177.771 175.328 0.132 0.000 1.092 134 H CA 2.471 58.583 56.048 0.107 0.000 1.302 134 H CB -0.217 29.604 29.762 0.097 0.000 1.373 134 H HN 0.382 nan 8.280 nan 0.000 0.497 135 H N 0.284 119.538 119.070 0.306 0.000 2.387 135 H HA -0.054 4.512 4.556 0.017 0.000 0.299 135 H C 2.427 177.846 175.328 0.151 0.000 1.090 135 H CA 1.738 57.924 56.048 0.231 0.000 1.332 135 H CB -0.286 29.593 29.762 0.195 0.000 1.386 135 H HN 0.116 nan 8.280 nan 0.000 0.516 136 V N 0.767 120.697 119.914 0.028 0.000 2.343 136 V HA -0.234 3.898 4.120 0.020 0.000 0.247 136 V C 2.448 178.486 176.094 -0.093 0.000 1.051 136 V CA 2.271 64.529 62.300 -0.070 0.000 1.036 136 V CB -0.386 31.452 31.823 0.024 0.000 0.654 136 V HN 0.418 nan 8.190 nan 0.000 0.451 137 R N 0.121 120.588 120.500 -0.055 0.000 2.092 137 R HA -0.128 4.224 4.340 0.020 0.000 0.231 137 R C 2.400 178.650 176.300 -0.083 0.000 1.119 137 R CA 1.392 57.451 56.100 -0.068 0.000 0.970 137 R CB -0.323 29.927 30.300 -0.083 0.000 0.864 137 R HN 0.442 nan 8.270 nan 0.000 0.440 138 K N 0.635 120.971 120.400 -0.106 0.000 2.062 138 K HA -0.051 4.281 4.320 0.020 0.000 0.205 138 K C 1.969 178.544 176.600 -0.042 0.000 1.051 138 K CA 1.441 57.693 56.287 -0.059 0.000 0.941 138 K CB 0.117 32.623 32.500 0.009 0.000 0.719 138 K HN 0.016 nan 8.250 nan 0.000 0.440 139 S N 1.132 116.749 115.700 -0.139 0.000 2.365 139 S HA -0.212 4.270 4.470 0.020 0.000 0.225 139 S C 1.774 176.343 174.600 -0.053 0.000 1.039 139 S CA 1.707 59.835 58.200 -0.121 0.000 1.033 139 S CB -0.264 62.789 63.200 -0.244 0.000 0.887 139 S HN 0.292 nan 8.310 nan 0.000 0.447 140 M N 1.507 121.078 119.600 -0.047 0.000 2.175 140 M HA -0.015 4.477 4.480 0.020 0.000 0.264 140 M C 1.800 178.152 176.300 0.086 0.000 1.063 140 M CA 1.325 56.642 55.300 0.028 0.000 1.119 140 M CB -0.487 32.118 32.600 0.009 0.000 1.377 140 M HN 0.081 nan 8.290 nan 0.000 0.415 141 E N -0.873 119.349 120.200 0.037 0.000 2.028 141 E HA -0.113 4.250 4.350 0.020 0.000 0.191 141 E C 2.160 178.798 176.600 0.063 0.000 0.988 141 E CA 1.558 57.980 56.400 0.038 0.000 0.799 141 E CB -0.599 29.113 29.700 0.019 0.000 0.755 141 E HN 0.362 nan 8.360 nan 0.000 0.447 142 V N 2.341 122.303 119.914 0.080 0.000 2.346 142 V HA -0.166 3.966 4.120 0.020 0.000 0.244 142 V C 1.699 177.867 176.094 0.124 0.000 1.037 142 V CA 1.515 63.912 62.300 0.160 0.000 1.029 142 V CB -0.426 31.500 31.823 0.171 0.000 0.663 142 V HN 0.161 nan 8.190 nan 0.000 0.454 143 N N -0.977 117.710 118.700 -0.022 0.000 2.409 143 N HA -0.028 4.724 4.740 0.020 0.000 0.179 143 N C 1.247 176.462 175.510 -0.491 0.000 1.032 143 N CA 1.101 53.998 53.050 -0.255 0.000 0.898 143 N CB 0.062 38.438 38.487 -0.184 0.000 0.971 143 N HN 0.589 nan 8.380 nan 0.000 0.441 144 F N -0.559 119.188 119.950 -0.339 0.000 2.347 144 F HA 0.220 4.756 4.527 0.014 0.000 0.266 144 F C 1.987 177.717 175.800 -0.117 0.000 0.884 144 F CA -0.086 57.739 58.000 -0.292 0.000 1.123 144 F CB -0.703 38.170 39.000 -0.212 0.000 1.098 144 F HN -0.156 nan 8.300 nan 0.000 0.803 145 L N 0.911 121.902 121.223 -0.387 0.000 2.012 145 L HA -0.130 4.222 4.340 0.020 0.000 0.210 145 L C 2.873 179.591 176.870 -0.253 0.000 1.073 145 L CA 2.769 57.325 54.840 -0.473 0.000 0.748 145 L CB -1.471 40.497 42.059 -0.152 0.000 0.891 145 L HN 0.708 nan 8.230 nan 0.000 0.431 146 S N -2.206 113.494 115.700 -0.000 0.000 2.399 146 S HA -0.264 4.218 4.470 0.020 0.000 0.231 146 S C 1.939 176.678 174.600 0.232 0.000 1.022 146 S CA 1.649 59.941 58.200 0.154 0.000 0.983 146 S CB -0.976 62.414 63.200 0.317 0.000 0.803 146 S HN 0.680 nan 8.310 nan 0.000 0.480 147 Y N 1.937 122.227 120.300 -0.016 0.000 2.274 147 Y HA 0.004 4.566 4.550 0.019 0.000 0.290 147 Y C 2.735 178.673 175.900 0.064 0.000 1.145 147 Y CA 0.086 58.224 58.100 0.063 0.000 1.203 147 Y CB -1.018 37.505 38.460 0.104 0.000 0.984 147 Y HN 0.163 nan 8.280 nan 0.000 0.533 148 V N -1.329 118.528 119.914 -0.095 0.000 2.307 148 V HA -0.233 3.899 4.120 0.020 0.000 0.245 148 V C 2.311 178.363 176.094 -0.071 0.000 1.045 148 V CA 1.473 63.600 62.300 -0.288 0.000 1.024 148 V CB -0.956 30.374 31.823 -0.822 0.000 0.651 148 V HN 0.182 nan 8.190 nan 0.000 0.449 149 V N 0.042 119.918 119.914 -0.064 0.000 2.295 149 V HA -0.276 3.856 4.120 0.020 0.000 0.246 149 V C 2.360 178.476 176.094 0.037 0.000 1.049 149 V CA 2.097 64.392 62.300 -0.009 0.000 1.024 149 V CB -0.647 31.172 31.823 -0.006 0.000 0.648 149 V HN 0.440 nan 8.190 nan 0.000 0.447 150 L N -0.334 120.929 121.223 0.067 0.000 2.079 150 L HA -0.214 4.138 4.340 0.020 0.000 0.210 150 L C 2.605 179.530 176.870 0.091 0.000 1.081 150 L CA 2.025 56.912 54.840 0.078 0.000 0.752 150 L CB -1.028 41.086 42.059 0.092 0.000 0.896 150 L HN 0.357 nan 8.230 nan 0.000 0.433 151 T N -0.748 113.894 114.554 0.147 0.000 2.737 151 T HA -0.126 4.236 4.350 0.020 0.000 0.265 151 T C 2.026 176.821 174.700 0.157 0.000 1.038 151 T CA 1.270 63.494 62.100 0.207 0.000 1.144 151 T CB -0.142 68.961 68.868 0.391 0.000 0.866 151 T HN 0.042 nan 8.240 nan 0.000 0.434 152 V N 1.870 121.858 119.914 0.124 0.000 2.287 152 V HA -0.212 3.920 4.120 0.020 0.000 0.248 152 V C 2.873 178.997 176.094 0.051 0.000 1.053 152 V CA 1.850 64.205 62.300 0.091 0.000 1.027 152 V CB -1.185 30.676 31.823 0.064 0.000 0.646 152 V HN 0.533 nan 8.190 nan 0.000 0.447 153 A N -0.282 122.557 122.820 0.031 0.000 1.933 153 A HA -0.038 4.294 4.320 0.020 0.000 0.218 153 A C 2.284 179.860 177.584 -0.012 0.000 1.175 153 A CA 1.931 53.966 52.037 -0.003 0.000 0.628 153 A CB -0.573 18.413 19.000 -0.023 0.000 0.814 153 A HN 0.598 nan 8.150 nan 0.000 0.444 154 A N -1.238 121.588 122.820 0.009 0.000 2.169 154 A HA 0.270 4.602 4.320 0.020 0.000 0.212 154 A C 1.912 179.502 177.584 0.010 0.000 1.153 154 A CA 1.013 53.049 52.037 -0.002 0.000 0.756 154 A CB -0.365 18.646 19.000 0.019 0.000 0.813 154 A HN 0.468 nan 8.150 nan 0.000 0.471 155 L N 0.561 121.802 121.223 0.030 0.000 2.017 155 L HA -0.001 4.351 4.340 0.020 0.000 0.208 155 L C -0.795 176.061 176.870 -0.024 0.000 1.073 155 L CA 2.133 56.986 54.840 0.022 0.000 0.745 155 L CB -1.094 40.993 42.059 0.048 0.000 0.894 155 L HN 0.131 nan 8.230 nan 0.000 0.432 156 P HA -0.204 nan 4.420 nan 0.000 0.215 156 P C 2.030 179.305 177.300 -0.042 0.000 1.157 156 P CA 1.886 64.962 63.100 -0.039 0.000 0.874 156 P CB -0.085 31.594 31.700 -0.035 0.000 0.790 157 M N -1.758 117.817 119.600 -0.042 0.000 2.117 157 M HA -0.123 4.369 4.480 0.020 0.000 0.262 157 M C 2.095 178.374 176.300 -0.035 0.000 1.065 157 M CA 1.658 56.931 55.300 -0.044 0.000 1.114 157 M CB -0.840 31.728 32.600 -0.054 0.000 1.361 157 M HN -0.073 nan 8.290 nan 0.000 0.408 158 L N -0.321 120.886 121.223 -0.026 0.000 2.141 158 L HA -0.205 4.147 4.340 0.020 0.000 0.209 158 L C 2.353 179.203 176.870 -0.034 0.000 1.094 158 L CA 1.202 56.032 54.840 -0.016 0.000 0.763 158 L CB -0.527 41.538 42.059 0.010 0.000 0.908 158 L HN 0.277 nan 8.230 nan 0.000 0.437 159 K N 0.100 120.468 120.400 -0.054 0.000 2.057 159 K HA -0.208 4.124 4.320 0.020 0.000 0.206 159 K C 2.176 178.745 176.600 -0.052 0.000 1.050 159 K CA 1.607 57.851 56.287 -0.073 0.000 0.935 159 K CB -0.038 32.407 32.500 -0.091 0.000 0.715 159 K HN 0.476 nan 8.250 nan 0.000 0.439 160 Q N -0.081 119.693 119.800 -0.044 0.000 2.230 160 Q HA -0.049 4.303 4.340 0.020 0.000 0.202 160 Q C 1.510 177.492 176.000 -0.030 0.000 0.963 160 Q CA 1.510 57.291 55.803 -0.037 0.000 0.866 160 Q CB 0.049 28.765 28.738 -0.037 0.000 0.931 160 Q HN 0.150 nan 8.270 nan 0.000 0.452 161 S N 0.081 115.765 115.700 -0.027 0.000 2.556 161 S HA 0.097 4.579 4.470 0.020 0.000 0.216 161 S C 0.166 174.758 174.600 -0.012 0.000 0.970 161 S CA -0.297 57.892 58.200 -0.018 0.000 0.912 161 S CB -0.139 63.052 63.200 -0.016 0.000 0.790 161 S HN 0.385 nan 8.310 nan 0.000 0.504 162 N N 1.741 120.431 118.700 -0.017 0.000 2.725 162 N HA -0.113 4.639 4.740 0.020 0.000 0.251 162 N C 0.437 175.948 175.510 0.003 0.000 1.031 162 N CA 0.890 53.934 53.050 -0.011 0.000 0.720 162 N CB -1.562 36.921 38.487 -0.008 0.000 0.930 162 N HN 0.700 nan 8.380 nan 0.000 0.543 163 G N -0.908 107.895 108.800 0.005 0.000 2.531 163 G HA2 0.616 4.589 3.960 0.020 0.000 0.253 163 G HA3 0.616 4.589 3.960 0.020 0.000 0.253 163 G C -0.377 174.544 174.900 0.034 0.000 1.439 163 G CA -0.094 45.016 45.100 0.017 0.000 1.056 163 G HN 0.190 nan 8.290 nan 0.000 0.555 164 S N -1.143 114.580 115.700 0.038 0.000 2.540 164 S HA 0.526 5.008 4.470 0.020 0.000 0.275 164 S C -0.875 173.750 174.600 0.042 0.000 1.123 164 S CA -0.310 57.917 58.200 0.045 0.000 0.907 164 S CB 1.551 64.771 63.200 0.033 0.000 1.081 164 S HN 0.438 nan 8.310 nan 0.000 0.476 165 I N 2.437 123.035 120.570 0.048 0.000 2.404 165 I HA 0.503 4.685 4.170 0.020 0.000 0.293 165 I C -0.951 175.141 176.117 -0.040 0.000 0.992 165 I CA -0.884 60.425 61.300 0.015 0.000 1.149 165 I CB 1.794 39.831 38.000 0.063 0.000 1.315 165 I HN 0.246 nan 8.210 nan 0.000 0.446 166 V N 7.060 126.929 119.914 -0.075 0.000 2.409 166 V HA 0.396 4.528 4.120 0.020 0.000 0.291 166 V C -0.173 175.831 176.094 -0.150 0.000 1.020 166 V CA -0.686 61.558 62.300 -0.094 0.000 0.848 166 V CB 1.850 33.635 31.823 -0.063 0.000 0.990 166 V HN 0.391 nan 8.190 nan 0.000 0.430 167 V N 5.623 125.435 119.914 -0.170 0.000 2.409 167 V HA 0.414 4.546 4.120 0.020 0.000 0.291 167 V C -0.093 175.981 176.094 -0.032 0.000 1.020 167 V CA -0.639 61.568 62.300 -0.154 0.000 0.848 167 V CB 2.007 33.621 31.823 -0.348 0.000 0.990 167 V HN 0.630 nan 8.190 nan 0.000 0.430 168 V N 4.401 124.346 119.914 0.051 0.000 2.385 168 V HA 0.531 4.663 4.120 0.020 0.000 0.269 168 V C 0.439 176.575 176.094 0.071 0.000 1.043 168 V CA 0.349 62.683 62.300 0.057 0.000 0.906 168 V CB 1.098 32.956 31.823 0.060 0.000 0.995 168 V HN 0.949 nan 8.190 nan 0.000 0.467 169 S N 3.390 119.115 115.700 0.041 0.000 3.137 169 S HA 0.842 5.324 4.470 0.020 0.000 0.292 169 S C -0.286 174.347 174.600 0.055 0.000 1.041 169 S CA 0.044 58.252 58.200 0.013 0.000 0.956 169 S CB 1.986 65.178 63.200 -0.015 0.000 1.360 169 S HN 0.878 nan 8.310 nan 0.000 0.690 170 S N -0.472 115.258 115.700 0.050 0.000 2.570 170 S HA 0.433 4.915 4.470 0.020 0.000 0.270 170 S C 0.126 174.783 174.600 0.095 0.000 1.149 170 S CA -0.488 57.778 58.200 0.109 0.000 0.837 170 S CB 1.099 64.419 63.200 0.201 0.000 1.124 170 S HN 0.697 nan 8.310 nan 0.000 0.465 171 L N 3.756 125.046 121.223 0.111 0.000 2.127 171 L HA 0.199 4.551 4.340 0.020 0.000 0.211 171 L C 2.239 179.229 176.870 0.200 0.000 1.089 171 L CA 2.757 57.673 54.840 0.126 0.000 0.757 171 L CB -0.876 41.252 42.059 0.115 0.000 0.899 171 L HN 0.887 nan 8.230 nan 0.000 0.434 172 A N -1.184 121.780 122.820 0.240 0.000 2.235 172 A HA 0.233 4.566 4.320 0.020 0.000 0.208 172 A C 1.988 179.765 177.584 0.322 0.000 1.172 172 A CA 0.695 52.976 52.037 0.407 0.000 0.786 172 A CB -1.005 18.252 19.000 0.427 0.000 0.804 172 A HN 0.490 nan 8.150 nan 0.000 0.479 173 G N -1.428 107.417 108.800 0.075 0.000 3.088 173 G HA2 0.165 4.137 3.960 0.020 0.000 0.217 173 G HA3 0.165 4.137 3.960 0.020 0.000 0.217 173 G C 1.240 175.711 174.900 -0.715 0.000 1.159 173 G CA 0.098 45.089 45.100 -0.182 0.000 0.760 173 G HN 0.276 nan 8.290 nan 0.000 0.550 174 K N -0.619 119.515 120.400 -0.444 0.000 2.462 174 K HA 0.290 4.622 4.320 0.020 0.000 0.201 174 K C -0.139 176.347 176.600 -0.190 0.000 1.268 174 K CA 0.254 56.279 56.287 -0.437 0.000 0.933 174 K CB 1.530 33.945 32.500 -0.141 0.000 1.162 174 K HN 0.106 nan 8.250 nan 0.000 0.527 175 V N 1.447 121.406 119.914 0.076 0.000 2.656 175 V HA 0.555 4.687 4.120 0.020 0.000 0.307 175 V C -0.760 175.506 176.094 0.287 0.000 1.051 175 V CA -1.337 61.064 62.300 0.169 0.000 0.893 175 V CB 1.758 33.625 31.823 0.074 0.000 0.999 175 V HN 0.199 nan 8.190 nan 0.000 0.426 176 A N 4.029 126.950 122.820 0.168 0.000 2.310 176 A HA 0.826 5.158 4.320 0.020 0.000 0.299 176 A C -1.340 176.175 177.584 -0.115 0.000 1.147 176 A CA -0.156 51.956 52.037 0.124 0.000 0.818 176 A CB 0.442 19.429 19.000 -0.023 0.000 1.096 176 A HN 0.735 nan 8.150 nan 0.000 0.495 177 Y N 1.407 121.761 120.300 0.090 0.000 2.499 177 Y HA 0.517 5.078 4.550 0.019 0.000 0.347 177 Y C -1.870 174.057 175.900 0.046 0.000 0.987 177 Y CA -1.788 56.353 58.100 0.067 0.000 1.044 177 Y CB 2.106 40.615 38.460 0.083 0.000 1.245 177 Y HN 0.567 nan 8.280 nan 0.000 0.461 178 P HA 0.188 nan 4.420 nan 0.000 0.274 178 P C -0.186 177.186 177.300 0.121 0.000 1.237 178 P CA -0.054 63.112 63.100 0.109 0.000 0.793 178 P CB 1.098 32.843 31.700 0.075 0.000 0.977 179 M N -1.609 118.042 119.600 0.086 0.000 2.961 179 M HA -0.179 4.313 4.480 0.020 0.000 0.198 179 M C 0.270 176.619 176.300 0.082 0.000 0.610 179 M CA 1.091 56.434 55.300 0.070 0.000 0.755 179 M CB -2.404 30.227 32.600 0.050 0.000 2.707 179 M HN 0.308 nan 8.290 nan 0.000 0.299 180 V N -3.919 116.067 119.914 0.119 0.000 2.947 180 V HA 0.730 4.862 4.120 0.020 0.000 0.381 180 V C 1.291 177.503 176.094 0.197 0.000 1.376 180 V CA 0.269 62.665 62.300 0.161 0.000 1.292 180 V CB 0.149 32.050 31.823 0.131 0.000 1.295 180 V HN 0.330 nan 8.190 nan 0.000 0.617 181 A N 1.559 124.450 122.820 0.119 0.000 1.865 181 A HA 0.022 4.354 4.320 0.020 0.000 0.217 181 A C 2.426 180.003 177.584 -0.013 0.000 1.191 181 A CA 2.735 54.777 52.037 0.009 0.000 0.623 181 A CB -0.731 18.212 19.000 -0.097 0.000 0.826 181 A HN 1.365 nan 8.150 nan 0.000 0.444 182 A N -1.701 121.146 122.820 0.045 0.000 1.902 182 A HA -0.110 4.222 4.320 0.020 0.000 0.217 182 A C 2.158 179.755 177.584 0.022 0.000 1.181 182 A CA 1.732 53.762 52.037 -0.012 0.000 0.623 182 A CB -0.855 18.128 19.000 -0.029 0.000 0.818 182 A HN 0.778 nan 8.150 nan 0.000 0.443 183 Y N 1.227 121.535 120.300 0.014 0.000 2.128 183 Y HA -0.218 4.343 4.550 0.017 0.000 0.284 183 Y C 2.740 178.666 175.900 0.043 0.000 1.154 183 Y CA 1.985 60.105 58.100 0.033 0.000 1.149 183 Y CB -0.446 38.063 38.460 0.083 0.000 0.976 183 Y HN 0.293 nan 8.280 nan 0.000 0.505 184 S N 0.429 116.208 115.700 0.131 0.000 2.368 184 S HA -0.216 4.266 4.470 0.020 0.000 0.225 184 S C 2.276 176.896 174.600 0.032 0.000 1.030 184 S CA 1.049 59.322 58.200 0.122 0.000 0.999 184 S CB -0.903 62.398 63.200 0.168 0.000 0.844 184 S HN 0.665 nan 8.310 nan 0.000 0.459 185 A N 1.896 124.650 122.820 -0.111 0.000 1.892 185 A HA -0.179 4.153 4.320 0.020 0.000 0.218 185 A C 2.403 179.900 177.584 -0.146 0.000 1.188 185 A CA 2.340 54.271 52.037 -0.176 0.000 0.631 185 A CB -1.124 17.756 19.000 -0.199 0.000 0.822 185 A HN 0.654 nan 8.150 nan 0.000 0.447 186 S N -0.828 114.776 115.700 -0.160 0.000 2.383 186 S HA -0.114 4.368 4.470 0.020 0.000 0.227 186 S C 1.854 176.338 174.600 -0.192 0.000 1.026 186 S CA 1.316 59.403 58.200 -0.188 0.000 0.981 186 S CB -0.189 62.915 63.200 -0.159 0.000 0.818 186 S HN 0.434 nan 8.310 nan 0.000 0.472 187 K N 0.572 120.849 120.400 -0.206 0.000 2.116 187 K HA 0.201 4.533 4.320 0.020 0.000 0.203 187 K C 1.667 178.239 176.600 -0.046 0.000 1.052 187 K CA 0.645 56.823 56.287 -0.182 0.000 0.952 187 K CB -0.774 31.548 32.500 -0.298 0.000 0.729 187 K HN 0.448 nan 8.250 nan 0.000 0.446 188 F N 1.699 121.551 119.950 -0.164 0.000 2.134 188 F HA -0.188 4.351 4.527 0.019 0.000 0.299 188 F C 2.443 178.152 175.800 -0.152 0.000 1.097 188 F CA 1.363 59.292 58.000 -0.118 0.000 1.264 188 F CB -0.746 38.186 39.000 -0.115 0.000 1.001 188 F HN 0.017 nan 8.300 nan 0.000 0.479 189 A N 0.124 122.890 122.820 -0.091 0.000 1.908 189 A HA -0.190 4.142 4.320 0.020 0.000 0.218 189 A C 2.283 179.726 177.584 -0.236 0.000 1.181 189 A CA 1.659 53.450 52.037 -0.411 0.000 0.627 189 A CB -1.160 17.246 19.000 -0.990 0.000 0.818 189 A HN 0.405 nan 8.150 nan 0.000 0.445 190 L N -0.632 120.598 121.223 0.012 0.000 2.012 190 L HA -0.229 4.123 4.340 0.020 0.000 0.210 190 L C 2.519 179.613 176.870 0.372 0.000 1.073 190 L CA 1.787 56.858 54.840 0.386 0.000 0.748 190 L CB -0.590 41.614 42.059 0.240 0.000 0.891 190 L HN 0.429 nan 8.230 nan 0.000 0.431 191 D N 0.044 120.531 120.400 0.145 0.000 2.097 191 D HA -0.154 4.498 4.640 0.020 0.000 0.195 191 D C 2.091 178.460 176.300 0.116 0.000 0.989 191 D CA 1.556 55.614 54.000 0.097 0.000 0.827 191 D CB -0.244 40.526 40.800 -0.050 0.000 0.966 191 D HN 0.225 nan 8.370 nan 0.000 0.456 192 G N -0.545 108.307 108.800 0.087 0.000 2.476 192 G HA2 -0.304 3.668 3.960 0.020 0.000 0.218 192 G HA3 -0.304 3.668 3.960 0.020 0.000 0.218 192 G C 1.665 176.616 174.900 0.087 0.000 1.164 192 G CA 0.913 46.053 45.100 0.066 0.000 0.768 192 G HN 0.376 nan 8.290 nan 0.000 0.560 193 F N 0.220 120.176 119.950 0.011 0.000 2.098 193 F HA 0.206 4.748 4.527 0.026 0.000 0.294 193 F C 2.390 178.089 175.800 -0.169 0.000 1.107 193 F CA 1.127 59.089 58.000 -0.063 0.000 1.234 193 F CB -0.155 38.851 39.000 0.010 0.000 1.002 193 F HN 0.107 nan 8.300 nan 0.000 0.472 194 F N 0.047 120.137 119.950 0.233 0.000 2.206 194 F HA -0.147 4.391 4.527 0.018 0.000 0.298 194 F C 2.605 178.361 175.800 -0.073 0.000 1.090 194 F CA 1.433 59.483 58.000 0.083 0.000 1.323 194 F CB -0.799 38.317 39.000 0.194 0.000 1.028 194 F HN -0.133 nan 8.300 nan 0.000 0.492 195 S N -0.853 114.916 115.700 0.115 0.000 2.402 195 S HA -0.205 4.277 4.470 0.020 0.000 0.229 195 S C 2.218 176.773 174.600 -0.074 0.000 1.021 195 S CA 1.266 59.477 58.200 0.019 0.000 0.974 195 S CB -0.478 62.738 63.200 0.026 0.000 0.800 195 S HN 0.396 nan 8.310 nan 0.000 0.484 196 S N 2.278 117.893 115.700 -0.142 0.000 2.345 196 S HA -0.072 4.411 4.470 0.020 0.000 0.220 196 S C 1.982 176.405 174.600 -0.294 0.000 1.031 196 S CA 1.304 59.383 58.200 -0.203 0.000 0.996 196 S CB -0.567 62.494 63.200 -0.232 0.000 0.882 196 S HN 0.630 nan 8.310 nan 0.000 0.445 197 I N -0.446 119.838 120.570 -0.477 0.000 2.567 197 I HA -0.011 4.171 4.170 0.020 0.000 0.257 197 I C 2.505 178.260 176.117 -0.604 0.000 1.184 197 I CA 1.241 62.176 61.300 -0.608 0.000 1.451 197 I CB -0.421 37.079 38.000 -0.833 0.000 1.089 197 I HN 0.203 nan 8.210 nan 0.000 0.441 198 R N 1.949 122.245 120.500 -0.341 0.000 2.092 198 R HA -0.114 4.238 4.340 0.020 0.000 0.231 198 R C 2.179 178.427 176.300 -0.087 0.000 1.119 198 R CA 1.437 57.427 56.100 -0.183 0.000 0.970 198 R CB -0.050 30.215 30.300 -0.057 0.000 0.864 198 R HN 0.444 nan 8.270 nan 0.000 0.440 199 K N 0.230 120.576 120.400 -0.089 0.000 2.097 199 K HA -0.132 4.200 4.320 0.020 0.000 0.205 199 K C 1.987 178.574 176.600 -0.023 0.000 1.050 199 K CA 1.588 57.850 56.287 -0.042 0.000 0.938 199 K CB -0.029 32.444 32.500 -0.045 0.000 0.718 199 K HN 0.337 nan 8.250 nan 0.000 0.442 200 E N 0.102 120.266 120.200 -0.060 0.000 2.051 200 E HA -0.186 4.176 4.350 0.020 0.000 0.192 200 E C 1.948 178.646 176.600 0.163 0.000 0.991 200 E CA 1.167 57.575 56.400 0.013 0.000 0.799 200 E CB -0.139 29.541 29.700 -0.033 0.000 0.748 200 E HN 0.292 nan 8.360 nan 0.000 0.449 201 Y N 0.949 121.238 120.300 -0.019 0.000 2.224 201 Y HA -0.185 4.377 4.550 0.020 0.000 0.289 201 Y C 2.765 178.664 175.900 -0.001 0.000 1.146 201 Y CA 0.804 58.902 58.100 -0.003 0.000 1.182 201 Y CB -1.143 37.324 38.460 0.011 0.000 0.983 201 Y HN 0.016 nan 8.280 nan 0.000 0.524 202 S N 0.051 115.846 115.700 0.159 0.000 2.351 202 S HA -0.166 4.316 4.470 0.020 0.000 0.220 202 S C 2.320 176.956 174.600 0.060 0.000 1.035 202 S CA 2.081 60.332 58.200 0.084 0.000 1.031 202 S CB -0.901 62.330 63.200 0.051 0.000 0.928 202 S HN 0.326 nan 8.310 nan 0.000 0.433 203 V N 1.272 121.217 119.914 0.051 0.000 2.626 203 V HA 0.033 4.165 4.120 0.020 0.000 0.252 203 V C 1.892 178.006 176.094 0.035 0.000 1.067 203 V CA 2.097 64.418 62.300 0.034 0.000 1.081 203 V CB -0.909 30.928 31.823 0.022 0.000 0.686 203 V HN 0.676 nan 8.190 nan 0.000 0.468 204 S N -0.617 115.114 115.700 0.052 0.000 2.577 204 S HA 0.286 4.768 4.470 0.020 0.000 0.219 204 S C 0.939 175.548 174.600 0.015 0.000 0.962 204 S CA 0.074 58.295 58.200 0.035 0.000 0.921 204 S CB -0.373 62.857 63.200 0.049 0.000 0.789 204 S HN 0.703 nan 8.310 nan 0.000 0.497 205 R N -0.280 120.233 120.500 0.022 0.000 3.531 205 R HA -0.097 4.255 4.340 0.020 0.000 0.280 205 R C -1.145 175.143 176.300 -0.019 0.000 1.130 205 R CA 0.442 56.545 56.100 0.006 0.000 0.757 205 R CB -2.491 27.808 30.300 -0.001 0.000 1.218 205 R HN 0.371 nan 8.270 nan 0.000 0.454 206 V N 1.422 121.318 119.914 -0.029 0.000 2.383 206 V HA 0.124 4.256 4.120 0.020 0.000 0.275 206 V C 0.912 176.966 176.094 -0.065 0.000 1.036 206 V CA -0.430 61.797 62.300 -0.122 0.000 0.889 206 V CB 1.575 33.184 31.823 -0.357 0.000 0.985 206 V HN 0.213 nan 8.190 nan 0.000 0.459 207 N N 4.354 123.017 118.700 -0.063 0.000 3.209 207 N HA 0.222 4.974 4.740 0.020 0.000 0.309 207 N C -0.972 174.533 175.510 -0.008 0.000 1.384 207 N CA 0.160 53.199 53.050 -0.017 0.000 1.173 207 N CB 0.795 39.272 38.487 -0.016 0.000 1.460 207 N HN 0.424 nan 8.380 nan 0.000 0.534 208 V N 1.155 121.080 119.914 0.018 0.000 2.482 208 V HA 0.273 4.406 4.120 0.020 0.000 0.295 208 V C 0.111 176.307 176.094 0.170 0.000 1.026 208 V CA -0.919 61.420 62.300 0.066 0.000 0.856 208 V CB 1.649 33.478 31.823 0.011 0.000 1.001 208 V HN 0.362 nan 8.190 nan 0.000 0.424 209 S N 5.671 121.442 115.700 0.117 0.000 2.610 209 S HA 0.800 5.282 4.470 0.020 0.000 0.273 209 S C -0.565 174.102 174.600 0.111 0.000 1.274 209 S CA -0.579 57.683 58.200 0.104 0.000 1.023 209 S CB 1.410 64.644 63.200 0.058 0.000 0.962 209 S HN 0.521 nan 8.310 nan 0.000 0.523 210 I N 1.787 122.409 120.570 0.085 0.000 2.468 210 I HA 0.266 4.448 4.170 0.020 0.000 0.284 210 I C -0.684 175.440 176.117 0.013 0.000 1.038 210 I CA -0.364 60.972 61.300 0.061 0.000 1.083 210 I CB 2.177 40.234 38.000 0.096 0.000 1.223 210 I HN 0.633 nan 8.210 nan 0.000 0.443 211 T N 6.872 121.412 114.554 -0.023 0.000 2.756 211 T HA 0.449 4.811 4.350 0.020 0.000 0.290 211 T C -0.496 174.162 174.700 -0.070 0.000 0.985 211 T CA -0.366 61.704 62.100 -0.049 0.000 0.955 211 T CB 1.334 70.169 68.868 -0.054 0.000 0.930 211 T HN 0.207 nan 8.240 nan 0.000 0.451 212 L N 4.185 125.370 121.223 -0.063 0.000 2.275 212 L HA 0.526 4.878 4.340 0.020 0.000 0.288 212 L C -0.716 176.114 176.870 -0.067 0.000 1.046 212 L CA -0.418 54.390 54.840 -0.054 0.000 0.805 212 L CB 0.279 42.329 42.059 -0.015 0.000 1.193 212 L HN 0.740 nan 8.230 nan 0.000 0.426 213 C N 4.999 124.276 119.300 -0.038 0.000 2.255 213 C HA 0.543 5.015 4.460 0.020 0.000 0.326 213 C C 0.074 175.092 174.990 0.048 0.000 1.258 213 C CA -1.114 57.895 59.018 -0.014 0.000 1.676 213 C CB 0.386 28.124 27.740 -0.004 0.000 2.314 213 C HN 0.537 nan 8.230 nan 0.000 0.509 214 V N 5.990 125.969 119.914 0.108 0.000 2.318 214 V HA 0.342 4.474 4.120 0.020 0.000 0.271 214 V C 0.067 176.282 176.094 0.201 0.000 1.030 214 V CA -0.056 62.349 62.300 0.176 0.000 0.844 214 V CB 0.511 32.510 31.823 0.293 0.000 1.015 214 V HN 0.697 nan 8.190 nan 0.000 0.460 215 L N 4.199 125.515 121.223 0.155 0.000 2.322 215 L HA 0.697 5.049 4.340 0.020 0.000 0.279 215 L C 1.176 178.114 176.870 0.114 0.000 1.036 215 L CA -0.284 54.654 54.840 0.163 0.000 0.807 215 L CB 1.458 43.610 42.059 0.154 0.000 1.226 215 L HN 0.692 nan 8.230 nan 0.000 0.433 216 G N 1.680 110.531 108.800 0.084 0.000 2.514 216 G HA2 0.274 4.246 3.960 0.020 0.000 0.245 216 G HA3 0.274 4.246 3.960 0.020 0.000 0.245 216 G C -0.574 174.336 174.900 0.018 0.000 1.488 216 G CA -0.604 44.512 45.100 0.027 0.000 1.063 216 G HN 0.406 nan 8.290 nan 0.000 0.557 217 L N 0.609 121.821 121.223 -0.019 0.000 2.361 217 L HA 0.393 4.745 4.340 0.020 0.000 0.278 217 L C -0.605 176.270 176.870 0.009 0.000 1.113 217 L CA -0.370 54.445 54.840 -0.042 0.000 0.849 217 L CB 0.244 42.242 42.059 -0.101 0.000 1.155 217 L HN 0.114 nan 8.230 nan 0.000 0.452 218 I N 4.487 125.072 120.570 0.025 0.000 2.530 218 I HA 0.246 4.428 4.170 0.020 0.000 0.297 218 I C 0.175 176.310 176.117 0.030 0.000 1.011 218 I CA -0.735 60.607 61.300 0.070 0.000 1.107 218 I CB 1.529 39.591 38.000 0.104 0.000 1.285 218 I HN 0.629 nan 8.210 nan 0.000 0.436 219 D N 2.287 122.714 120.400 0.045 0.000 2.652 219 D HA -0.029 4.623 4.640 0.020 0.000 0.247 219 D C 0.608 176.919 176.300 0.018 0.000 1.232 219 D CA -0.298 53.717 54.000 0.026 0.000 0.863 219 D CB -0.700 40.127 40.800 0.044 0.000 1.023 219 D HN 0.570 nan 8.370 nan 0.000 0.474 220 T N -5.042 109.518 114.554 0.010 0.000 2.860 220 T HA 0.408 4.771 4.350 0.020 0.000 0.299 220 T C 1.445 176.141 174.700 -0.007 0.000 1.045 220 T CA 0.036 62.138 62.100 0.004 0.000 1.071 220 T CB 1.097 69.967 68.868 0.004 0.000 0.985 220 T HN 0.234 nan 8.240 nan 0.000 0.537 221 E N 1.240 121.437 120.200 -0.006 0.000 2.051 221 E HA -0.123 4.239 4.350 0.020 0.000 0.192 221 E C 2.252 178.841 176.600 -0.018 0.000 0.991 221 E CA 2.107 58.501 56.400 -0.010 0.000 0.799 221 E CB -1.872 27.824 29.700 -0.007 0.000 0.748 221 E HN 0.863 nan 8.360 nan 0.000 0.449 222 T N 0.385 114.928 114.554 -0.018 0.000 2.635 222 T HA -0.068 4.294 4.350 0.020 0.000 0.267 222 T C 2.358 177.031 174.700 -0.045 0.000 1.040 222 T CA 2.293 64.378 62.100 -0.025 0.000 1.156 222 T CB -0.575 68.284 68.868 -0.015 0.000 0.863 222 T HN 0.640 nan 8.240 nan 0.000 0.430 223 A N 1.407 124.197 122.820 -0.050 0.000 1.898 223 A HA -0.037 4.295 4.320 0.020 0.000 0.216 223 A C 2.286 179.809 177.584 -0.101 0.000 1.181 223 A CA 1.365 53.352 52.037 -0.083 0.000 0.620 223 A CB -0.522 18.432 19.000 -0.077 0.000 0.819 223 A HN 0.301 nan 8.150 nan 0.000 0.442 224 M N -0.376 119.180 119.600 -0.074 0.000 2.175 224 M HA -0.068 4.425 4.480 0.020 0.000 0.264 224 M C 1.976 178.248 176.300 -0.047 0.000 1.063 224 M CA 1.768 57.028 55.300 -0.068 0.000 1.119 224 M CB -1.200 31.384 32.600 -0.027 0.000 1.377 224 M HN 0.544 nan 8.290 nan 0.000 0.415 225 K N 0.457 120.834 120.400 -0.039 0.000 2.057 225 K HA -0.082 4.250 4.320 0.020 0.000 0.207 225 K C 1.968 178.544 176.600 -0.040 0.000 1.049 225 K CA 1.626 57.895 56.287 -0.030 0.000 0.931 225 K CB -0.107 32.377 32.500 -0.026 0.000 0.714 225 K HN 0.218 nan 8.250 nan 0.000 0.440 226 A N 0.440 123.223 122.820 -0.062 0.000 1.933 226 A HA -0.112 4.221 4.320 0.020 0.000 0.218 226 A C 2.001 179.540 177.584 -0.074 0.000 1.175 226 A CA 1.836 53.828 52.037 -0.075 0.000 0.628 226 A CB -0.527 18.409 19.000 -0.107 0.000 0.814 226 A HN 0.320 nan 8.150 nan 0.000 0.444 227 V N -1.826 118.030 119.914 -0.096 0.000 3.542 227 V HA 0.085 4.217 4.120 0.020 0.000 0.296 227 V C 1.789 177.885 176.094 0.004 0.000 1.364 227 V CA 1.030 63.272 62.300 -0.097 0.000 1.118 227 V CB -0.733 30.921 31.823 -0.282 0.000 0.972 227 V HN 0.595 nan 8.190 nan 0.000 0.430 228 S N 1.297 117.005 115.700 0.014 0.000 2.440 228 S HA -0.069 4.413 4.470 0.020 0.000 0.240 228 S C 1.792 176.427 174.600 0.059 0.000 1.014 228 S CA 1.680 59.913 58.200 0.054 0.000 0.980 228 S CB -0.800 62.416 63.200 0.026 0.000 0.775 228 S HN 0.849 nan 8.310 nan 0.000 0.499 229 G N 1.280 110.105 108.800 0.042 0.000 2.939 229 G HA2 0.401 4.373 3.960 0.020 0.000 0.210 229 G HA3 0.401 4.373 3.960 0.020 0.000 0.210 229 G C 0.537 175.467 174.900 0.049 0.000 1.160 229 G CA 0.090 45.211 45.100 0.036 0.000 0.770 229 G HN 0.742 nan 8.290 nan 0.000 0.543 230 I N -2.170 118.451 120.570 0.084 0.000 2.750 230 I HA 0.657 4.839 4.170 0.020 0.000 0.308 230 I C -0.494 175.702 176.117 0.133 0.000 1.016 230 I CA -1.348 60.010 61.300 0.097 0.000 1.098 230 I CB 2.259 40.312 38.000 0.087 0.000 1.279 230 I HN -0.318 nan 8.210 nan 0.000 0.454 231 V N 4.574 124.529 119.914 0.068 0.000 2.479 231 V HA 0.219 4.351 4.120 0.020 0.000 0.281 231 V C -0.187 175.949 176.094 0.070 0.000 1.031 231 V CA 0.300 62.605 62.300 0.007 0.000 1.038 231 V CB -0.618 31.202 31.823 -0.004 0.000 0.981 231 V HN 1.011 nan 8.190 nan 0.000 0.478 232 H N 2.482 121.551 119.070 -0.002 0.000 3.008 232 H HA 0.742 5.310 4.556 0.021 0.000 0.354 232 H C -0.739 174.585 175.328 -0.006 0.000 1.252 232 H CA -1.210 54.834 56.048 -0.006 0.000 1.117 232 H CB 1.025 30.776 29.762 -0.017 0.000 1.857 232 H HN 0.420 nan 8.280 nan 0.000 0.547 233 M N 0.941 120.601 119.600 0.100 0.000 2.163 233 M HA 0.152 4.645 4.480 0.020 0.000 0.305 233 M C 0.133 176.515 176.300 0.137 0.000 1.166 233 M CA -0.291 55.037 55.300 0.046 0.000 1.132 233 M CB 0.688 33.310 32.600 0.037 0.000 1.413 233 M HN 0.634 nan 8.290 nan 0.000 0.478 234 Q N 1.205 121.043 119.800 0.063 0.000 2.436 234 Q HA 0.043 4.395 4.340 0.020 0.000 0.326 234 Q C -0.266 175.800 176.000 0.110 0.000 1.079 234 Q CA -0.273 55.582 55.803 0.087 0.000 1.049 234 Q CB 0.113 28.876 28.738 0.043 0.000 1.047 234 Q HN 0.663 nan 8.270 nan 0.000 0.386 235 A N 2.717 125.618 122.820 0.136 0.000 2.498 235 A HA 0.410 4.742 4.320 0.020 0.000 0.239 235 A C 0.096 177.721 177.584 0.067 0.000 1.068 235 A CA 0.182 52.262 52.037 0.072 0.000 0.766 235 A CB 0.386 19.412 19.000 0.043 0.000 1.003 235 A HN 0.787 nan 8.150 nan 0.000 0.497 236 A N 3.855 126.715 122.820 0.067 0.000 2.354 236 A HA 0.644 4.977 4.320 0.020 0.000 0.269 236 A C -2.318 175.371 177.584 0.175 0.000 1.109 236 A CA -1.694 50.410 52.037 0.112 0.000 0.800 236 A CB -0.155 18.895 19.000 0.084 0.000 1.045 236 A HN 0.664 nan 8.150 nan 0.000 0.489 237 P HA 0.046 nan 4.420 nan 0.000 0.267 237 P C 0.233 177.620 177.300 0.145 0.000 1.209 237 P CA -0.021 63.167 63.100 0.147 0.000 0.763 237 P CB 0.666 32.445 31.700 0.132 0.000 0.816 238 K N 3.096 123.553 120.400 0.094 0.000 2.147 238 K HA -0.191 4.141 4.320 0.020 0.000 0.205 238 K C 1.685 178.311 176.600 0.043 0.000 1.049 238 K CA 1.194 57.517 56.287 0.060 0.000 0.936 238 K CB -0.247 32.277 32.500 0.040 0.000 0.722 238 K HN 0.318 nan 8.250 nan 0.000 0.446 239 E N 1.384 121.627 120.200 0.071 0.000 2.031 239 E HA -0.251 4.111 4.350 0.020 0.000 0.193 239 E C 2.169 178.875 176.600 0.177 0.000 0.994 239 E CA 1.438 57.913 56.400 0.125 0.000 0.800 239 E CB 0.046 29.811 29.700 0.109 0.000 0.752 239 E HN 0.519 nan 8.360 nan 0.000 0.447 240 E N -0.021 120.214 120.200 0.059 0.000 2.047 240 E HA -0.209 4.153 4.350 0.020 0.000 0.191 240 E C 2.235 178.578 176.600 -0.427 0.000 0.987 240 E CA 1.143 57.497 56.400 -0.077 0.000 0.799 240 E CB -0.249 29.480 29.700 0.049 0.000 0.752 240 E HN 0.366 nan 8.360 nan 0.000 0.449 241 C N 0.624 119.597 119.300 -0.546 0.000 2.367 241 C HA -0.242 4.230 4.460 0.020 0.000 0.276 241 C C 2.929 177.653 174.990 -0.444 0.000 1.195 241 C CA 1.831 60.331 59.018 -0.865 0.000 1.756 241 C CB -1.318 26.269 27.740 -0.254 0.000 2.046 241 C HN 0.633 nan 8.230 nan 0.000 0.453 242 A N -0.188 122.527 122.820 -0.175 0.000 1.927 242 A HA -0.208 4.124 4.320 0.020 0.000 0.220 242 A C 2.105 179.600 177.584 -0.148 0.000 1.185 242 A CA 2.212 54.219 52.037 -0.050 0.000 0.639 242 A CB -0.935 18.147 19.000 0.137 0.000 0.820 242 A HN 0.702 nan 8.150 nan 0.000 0.451 243 L N -0.353 120.685 121.223 -0.309 0.000 2.046 243 L HA -0.129 4.223 4.340 0.020 0.000 0.208 243 L C 2.151 178.748 176.870 -0.455 0.000 1.077 243 L CA 2.315 56.802 54.840 -0.589 0.000 0.747 243 L CB -0.599 41.065 42.059 -0.657 0.000 0.896 243 L HN 0.364 nan 8.230 nan 0.000 0.432 244 E N -0.318 119.634 120.200 -0.413 0.000 2.208 244 E HA -0.133 4.229 4.350 0.020 0.000 0.193 244 E C 2.340 178.781 176.600 -0.265 0.000 0.988 244 E CA 1.167 57.365 56.400 -0.335 0.000 0.828 244 E CB -0.182 29.338 29.700 -0.300 0.000 0.763 244 E HN 0.585 nan 8.360 nan 0.000 0.478 245 I N 0.777 121.203 120.570 -0.240 0.000 2.113 245 I HA -0.274 3.908 4.170 0.020 0.000 0.238 245 I C 2.434 178.450 176.117 -0.168 0.000 1.070 245 I CA 0.998 62.201 61.300 -0.161 0.000 1.332 245 I CB -0.301 37.631 38.000 -0.114 0.000 1.044 245 I HN 0.030 nan 8.210 nan 0.000 0.402 246 I N 0.709 121.161 120.570 -0.196 0.000 2.151 246 I HA -0.356 3.826 4.170 0.020 0.000 0.243 246 I C 2.588 178.549 176.117 -0.261 0.000 1.080 246 I CA 1.649 62.841 61.300 -0.180 0.000 1.339 246 I CB -0.408 37.482 38.000 -0.183 0.000 1.039 246 I HN 0.191 nan 8.210 nan 0.000 0.409 247 K N 0.558 120.659 120.400 -0.499 0.000 2.009 247 K HA -0.162 4.170 4.320 0.020 0.000 0.210 247 K C 2.204 178.659 176.600 -0.241 0.000 1.049 247 K CA 1.643 57.526 56.287 -0.674 0.000 0.929 247 K CB -0.693 31.360 32.500 -0.745 0.000 0.714 247 K HN 0.477 nan 8.250 nan 0.000 0.440 248 G N 0.850 109.535 108.800 -0.192 0.000 2.476 248 G HA2 -0.277 3.695 3.960 0.020 0.000 0.218 248 G HA3 -0.277 3.695 3.960 0.020 0.000 0.218 248 G C 1.589 176.449 174.900 -0.066 0.000 1.164 248 G CA 1.252 46.285 45.100 -0.113 0.000 0.768 248 G HN 0.449 nan 8.290 nan 0.000 0.560 249 G N 0.954 109.717 108.800 -0.062 0.000 2.418 249 G HA2 0.073 4.045 3.960 0.020 0.000 0.217 249 G HA3 0.073 4.045 3.960 0.020 0.000 0.217 249 G C 2.074 176.985 174.900 0.019 0.000 1.158 249 G CA 1.530 46.616 45.100 -0.023 0.000 0.771 249 G HN 0.680 nan 8.290 nan 0.000 0.545 250 A N 0.744 123.595 122.820 0.052 0.000 1.883 250 A HA 0.078 4.410 4.320 0.020 0.000 0.217 250 A C 2.256 179.908 177.584 0.113 0.000 1.186 250 A CA 1.175 53.292 52.037 0.134 0.000 0.624 250 A CB -0.455 18.747 19.000 0.337 0.000 0.822 250 A HN 0.343 nan 8.150 nan 0.000 0.444 251 L N -1.339 119.947 121.223 0.106 0.000 2.610 251 L HA 0.033 4.385 4.340 0.020 0.000 0.232 251 L C 0.523 177.411 176.870 0.029 0.000 1.149 251 L CA 0.189 55.071 54.840 0.070 0.000 0.872 251 L CB -0.327 41.772 42.059 0.066 0.000 0.992 251 L HN 0.414 nan 8.230 nan 0.000 0.447 252 R N -0.181 120.332 120.500 0.022 0.000 3.641 252 R HA -0.200 4.152 4.340 0.020 0.000 0.286 252 R C -0.114 176.184 176.300 -0.002 0.000 1.153 252 R CA 0.367 56.475 56.100 0.013 0.000 0.775 252 R CB -2.049 28.265 30.300 0.022 0.000 1.215 252 R HN 0.526 nan 8.270 nan 0.000 0.474 253 Q N 0.505 120.292 119.800 -0.023 0.000 2.352 253 Q HA 0.050 4.402 4.340 0.020 0.000 0.260 253 Q C 0.917 176.886 176.000 -0.052 0.000 0.976 253 Q CA -0.092 55.685 55.803 -0.045 0.000 0.881 253 Q CB 0.744 29.436 28.738 -0.076 0.000 1.235 253 Q HN 0.255 nan 8.270 nan 0.000 0.419 254 E N 1.479 121.650 120.200 -0.048 0.000 2.106 254 E HA -0.122 4.240 4.350 0.020 0.000 0.192 254 E C -0.285 176.268 176.600 -0.079 0.000 0.984 254 E CA 0.976 57.352 56.400 -0.040 0.000 0.806 254 E CB 0.337 30.025 29.700 -0.019 0.000 0.750 254 E HN 0.503 nan 8.360 nan 0.000 0.458 255 E N 0.111 120.221 120.200 -0.149 0.000 2.308 255 E HA 0.366 4.728 4.350 0.020 0.000 0.275 255 E C -1.459 174.889 176.600 -0.421 0.000 0.890 255 E CA -0.447 55.793 56.400 -0.266 0.000 0.754 255 E CB 3.034 32.555 29.700 -0.299 0.000 1.207 255 E HN -0.173 nan 8.360 nan 0.000 0.426 256 V N 2.755 122.433 119.914 -0.393 0.000 2.555 256 V HA 0.397 4.529 4.120 0.020 0.000 0.302 256 V C -1.219 174.683 176.094 -0.320 0.000 1.038 256 V CA -0.704 61.401 62.300 -0.324 0.000 0.887 256 V CB 1.093 32.834 31.823 -0.136 0.000 0.991 256 V HN 0.583 nan 8.190 nan 0.000 0.434 257 Y N 4.035 124.398 120.300 0.105 0.000 2.328 257 Y HA 0.628 5.189 4.550 0.020 0.000 0.336 257 Y C -0.790 175.224 175.900 0.190 0.000 0.960 257 Y CA -0.678 57.505 58.100 0.139 0.000 1.134 257 Y CB 1.715 40.276 38.460 0.168 0.000 1.166 257 Y HN 0.638 nan 8.280 nan 0.000 0.464 258 Y N 3.621 124.036 120.300 0.192 0.000 2.396 258 Y HA 0.241 4.803 4.550 0.020 0.000 0.332 258 Y C -0.479 175.481 175.900 0.100 0.000 1.034 258 Y CA -1.676 56.495 58.100 0.118 0.000 1.057 258 Y CB 1.127 39.624 38.460 0.061 0.000 1.220 258 Y HN 0.804 nan 8.280 nan 0.000 0.440 259 D N 1.425 121.488 120.400 -0.562 0.000 2.363 259 D HA 0.100 4.753 4.640 0.020 0.000 0.240 259 D C 0.551 176.703 176.300 -0.246 0.000 1.236 259 D CA 0.229 53.670 54.000 -0.932 0.000 0.927 259 D CB 1.279 41.700 40.800 -0.633 0.000 1.150 259 D HN 0.426 nan 8.370 nan 0.000 0.458 260 S N 0.432 116.064 115.700 -0.113 0.000 2.382 260 S HA -0.143 4.339 4.470 0.020 0.000 0.228 260 S C 2.348 177.080 174.600 0.221 0.000 1.027 260 S CA 1.172 59.456 58.200 0.139 0.000 0.991 260 S CB -1.063 62.222 63.200 0.142 0.000 0.823 260 S HN 0.756 nan 8.310 nan 0.000 0.469 261 S N 1.237 116.992 115.700 0.092 0.000 2.528 261 S HA 0.072 4.554 4.470 0.020 0.000 0.244 261 S C 1.679 176.254 174.600 -0.043 0.000 0.982 261 S CA 0.748 58.971 58.200 0.039 0.000 0.953 261 S CB -0.768 62.426 63.200 -0.011 0.000 0.754 261 S HN 0.378 nan 8.310 nan 0.000 0.529 262 L N 0.232 121.444 121.223 -0.018 0.000 2.093 262 L HA -0.104 4.248 4.340 0.020 0.000 0.208 262 L C 2.727 179.459 176.870 -0.230 0.000 1.085 262 L CA 1.235 56.020 54.840 -0.092 0.000 0.755 262 L CB -0.577 41.465 42.059 -0.028 0.000 0.904 262 L HN 0.910 nan 8.230 nan 0.000 0.435 263 W N 1.000 122.140 121.300 -0.265 0.000 2.321 263 W HA -0.228 4.444 4.660 0.019 0.000 0.306 263 W C 1.687 178.045 176.519 -0.269 0.000 1.217 263 W CA 1.673 58.770 57.345 -0.413 0.000 1.257 263 W CB -1.298 28.170 29.460 0.013 0.000 1.145 263 W HN 0.037 nan 8.180 nan 0.000 0.509 264 T N 1.478 115.355 114.554 -1.127 0.000 2.821 264 T HA -0.170 4.192 4.350 0.020 0.000 0.267 264 T C 1.780 176.152 174.700 -0.547 0.000 1.046 264 T CA 2.572 64.024 62.100 -1.081 0.000 1.139 264 T CB -0.662 67.719 68.868 -0.812 0.000 0.871 264 T HN 0.180 nan 8.240 nan 0.000 0.454 265 T N 2.516 116.847 114.554 -0.371 0.000 2.622 265 T HA 0.024 4.386 4.350 0.020 0.000 0.266 265 T C 1.932 176.493 174.700 -0.232 0.000 1.047 265 T CA 0.909 62.865 62.100 -0.240 0.000 1.159 265 T CB -0.495 68.278 68.868 -0.157 0.000 0.863 265 T HN 0.213 nan 8.240 nan 0.000 0.422 266 L N 0.462 121.520 121.223 -0.276 0.000 2.191 266 L HA 0.038 4.390 4.340 0.020 0.000 0.212 266 L C 1.070 177.833 176.870 -0.179 0.000 1.103 266 L CA 1.072 55.777 54.840 -0.225 0.000 0.769 266 L CB -0.342 41.530 42.059 -0.312 0.000 0.908 266 L HN 0.305 nan 8.230 nan 0.000 0.438 267 L N 0.422 121.506 121.223 -0.231 0.000 3.084 267 L HA 0.468 4.820 4.340 0.020 0.000 0.238 267 L C -0.024 176.728 176.870 -0.197 0.000 1.327 267 L CA -0.249 54.495 54.840 -0.159 0.000 1.094 267 L CB -0.296 41.711 42.059 -0.087 0.000 1.477 267 L HN 0.068 nan 8.230 nan 0.000 0.514 268 I N 0.000 120.466 120.570 -0.173 0.000 2.984 268 I HA 0.000 4.182 4.170 0.020 0.000 0.288 268 I CA 0.000 61.209 61.300 -0.151 0.000 1.566 268 I CB 0.000 37.886 38.000 -0.190 0.000 1.214 268 I HN 0.000 nan 8.210 nan 0.000 0.494