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 3k3o_1_A DATA FIRST_RESID 91 DATA SEQUENCE LRSRTFDSSD EVILKPTGNQ LTVEFLEENS FSVPILVLKK DGLGMTLPSP DATA SEQUENCE SFTVRDVEHY VGSXKEIDVI DVTRQADCKM KLGDFVKYYY SGKREKVLNV DATA SEQUENCE ISLEFSDTRL SNLVETPKIV RKLSWVENLW PEECVFERPN VQKYCLMSVR DATA SEQUENCE DSYTDFHIDF GGTSVWYHVL KGEKIFYLIR PTNANLTLFE CWSSSSNQNE DATA SEQUENCE MFFGDQVDKC YKCSVKQGQT LFIPTGWIHA VLTPVDCLAF GGNFLHSLNI DATA SEQUENCE EMQLKAYEIE KRLSXXXXFR FPNFETICWY VGKHILDIFR GLRENRRHPA DATA SEQUENCE SYLVHGGKAL NLAFRAWTRK EALPDHEDEI PETVRTVQLI KDLAREIRLV DATA SEQUENCE EDIFQ 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 91 L HA 0.000 nan 4.340 nan 0.000 0.249 91 L C 0.000 176.838 176.870 -0.053 0.000 1.165 91 L CA 0.000 54.797 54.840 -0.072 0.000 0.813 91 L CB 0.000 42.008 42.059 -0.086 0.000 0.961 92 R N 0.745 121.197 120.500 -0.079 0.000 2.604 92 R HA 0.804 5.037 4.340 -0.179 0.000 0.281 92 R C -0.834 175.446 176.300 -0.034 0.000 1.020 92 R CA -0.029 56.042 56.100 -0.049 0.000 0.899 92 R CB 1.302 31.561 30.300 -0.067 0.000 1.205 92 R HN 0.164 nan 8.270 nan 0.000 0.450 93 S N 2.153 117.884 115.700 0.053 0.000 2.480 93 S HA 0.621 4.983 4.470 -0.179 0.000 0.286 93 S C -0.147 174.515 174.600 0.104 0.000 1.180 93 S CA -0.921 57.379 58.200 0.167 0.000 1.075 93 S CB 1.495 64.852 63.200 0.261 0.000 0.996 93 S HN 0.764 nan 8.310 nan 0.000 0.487 94 R N 1.439 121.987 120.500 0.080 0.000 2.769 94 R HA 0.554 4.787 4.340 -0.179 0.000 0.117 94 R C -0.500 175.719 176.300 -0.135 0.000 1.152 94 R CA -0.914 55.112 56.100 -0.124 0.000 0.887 94 R CB -0.368 29.736 30.300 -0.326 0.000 1.099 94 R HN 0.564 nan 8.270 nan 0.000 0.398 95 T N 1.733 116.066 114.554 -0.367 0.000 2.758 95 T HA 0.540 4.782 4.350 -0.179 0.000 0.285 95 T C -1.202 173.233 174.700 -0.442 0.000 0.981 95 T CA -0.244 61.710 62.100 -0.243 0.000 0.965 95 T CB 0.278 69.050 68.868 -0.160 0.000 0.927 95 T HN 0.095 nan 8.240 nan 0.000 0.448 96 F N 1.208 121.210 119.950 0.086 0.000 2.561 96 F HA 0.368 4.785 4.527 -0.183 0.000 0.321 96 F C 0.691 176.540 175.800 0.082 0.000 1.065 96 F CA -1.270 56.793 58.000 0.105 0.000 0.934 96 F CB 1.293 40.411 39.000 0.197 0.000 1.215 96 F HN 0.422 nan 8.300 nan 0.000 0.471 97 D N 0.995 121.537 120.400 0.236 0.000 2.423 97 D HA 0.203 4.736 4.640 -0.179 0.000 0.238 97 D C 0.191 176.651 176.300 0.266 0.000 1.142 97 D CA 0.281 54.364 54.000 0.137 0.000 0.884 97 D CB 0.789 41.564 40.800 -0.042 0.000 1.199 97 D HN 0.753 nan 8.370 nan 0.000 0.438 98 S N 0.198 116.048 115.700 0.249 0.000 2.533 98 S HA 0.173 4.536 4.470 -0.179 0.000 0.282 98 S C 0.946 175.764 174.600 0.365 0.000 1.304 98 S CA -0.348 58.009 58.200 0.261 0.000 1.063 98 S CB 0.190 63.492 63.200 0.170 0.000 0.881 98 S HN 0.402 nan 8.310 nan 0.000 0.493 99 S N 0.412 116.281 115.700 0.282 0.000 2.572 99 S HA 0.319 4.681 4.470 -0.179 0.000 0.228 99 S C 1.104 175.717 174.600 0.022 0.000 0.963 99 S CA 0.695 58.964 58.200 0.114 0.000 0.939 99 S CB -0.572 62.679 63.200 0.085 0.000 0.804 99 S HN 0.823 nan 8.310 nan 0.000 0.480 100 D N 1.696 122.136 120.400 0.068 0.000 2.144 100 D HA -0.026 4.506 4.640 -0.179 0.000 0.199 100 D C 1.807 178.120 176.300 0.021 0.000 0.984 100 D CA 1.560 55.586 54.000 0.043 0.000 0.834 100 D CB -1.057 39.777 40.800 0.057 0.000 0.955 100 D HN 0.828 nan 8.370 nan 0.000 0.465 101 E N -0.868 119.348 120.200 0.027 0.000 2.479 101 E HA 0.464 4.706 4.350 -0.179 0.000 0.193 101 E C 1.861 178.450 176.600 -0.019 0.000 1.049 101 E CA 0.681 57.091 56.400 0.017 0.000 0.870 101 E CB 0.108 29.834 29.700 0.043 0.000 0.944 101 E HN 0.541 nan 8.360 nan 0.000 0.492 102 V N -0.270 119.597 119.914 -0.080 0.000 3.001 102 V HA 0.285 4.297 4.120 -0.179 0.000 0.228 102 V C 1.024 177.024 176.094 -0.157 0.000 1.204 102 V CA -0.058 62.145 62.300 -0.161 0.000 1.247 102 V CB 0.283 31.839 31.823 -0.445 0.000 1.093 102 V HN 0.493 nan 8.190 nan 0.000 0.504 103 I N 2.190 122.656 120.570 -0.173 0.000 2.556 103 I HA 0.121 4.184 4.170 -0.179 0.000 0.284 103 I C -0.488 175.593 176.117 -0.059 0.000 1.114 103 I CA 0.336 61.551 61.300 -0.142 0.000 1.418 103 I CB 0.498 38.420 38.000 -0.130 0.000 1.394 103 I HN 0.163 nan 8.210 nan 0.000 0.552 104 L N 7.660 128.866 121.223 -0.028 0.000 2.350 104 L HA 0.350 4.582 4.340 -0.179 0.000 0.275 104 L C 0.193 177.083 176.870 0.032 0.000 1.099 104 L CA -0.407 54.456 54.840 0.038 0.000 0.808 104 L CB 0.502 42.635 42.059 0.123 0.000 1.149 104 L HN 0.538 nan 8.230 nan 0.000 0.442 105 K N 3.452 123.870 120.400 0.030 0.000 2.762 105 K HA 0.320 4.532 4.320 -0.179 0.000 0.180 105 K C -2.417 174.166 176.600 -0.028 0.000 1.067 105 K CA -1.328 54.961 56.287 0.003 0.000 0.973 105 K CB 0.768 33.271 32.500 0.005 0.000 1.290 105 K HN 0.355 nan 8.250 nan 0.000 0.604 106 P HA 0.069 nan 4.420 nan 0.000 0.276 106 P C 0.054 177.251 177.300 -0.172 0.000 1.261 106 P CA -0.291 62.690 63.100 -0.199 0.000 0.800 106 P CB 0.719 32.106 31.700 -0.522 0.000 1.066 107 T N -3.197 111.254 114.554 -0.173 0.000 2.828 107 T HA 0.254 4.497 4.350 -0.179 0.000 0.290 107 T C 1.735 176.324 174.700 -0.184 0.000 1.019 107 T CA 0.057 62.076 62.100 -0.135 0.000 1.031 107 T CB 0.132 68.936 68.868 -0.107 0.000 1.001 107 T HN 0.495 nan 8.240 nan 0.000 0.531 108 G N 1.084 109.805 108.800 -0.131 0.000 2.469 108 G HA2 -0.262 3.590 3.960 -0.179 0.000 0.219 108 G HA3 -0.262 3.590 3.960 -0.179 0.000 0.219 108 G C 1.535 176.317 174.900 -0.196 0.000 1.150 108 G CA 0.458 45.471 45.100 -0.146 0.000 0.763 108 G HN 0.766 nan 8.290 nan 0.000 0.561 109 N N 0.445 119.044 118.700 -0.169 0.000 2.244 109 N HA -0.076 4.556 4.740 -0.179 0.000 0.183 109 N C 2.367 177.747 175.510 -0.217 0.000 1.016 109 N CA 0.904 53.854 53.050 -0.166 0.000 0.866 109 N CB -0.250 38.165 38.487 -0.120 0.000 0.980 109 N HN 0.495 nan 8.380 nan 0.000 0.430 110 Q N 0.073 119.705 119.800 -0.281 0.000 2.291 110 Q HA -0.034 4.199 4.340 -0.179 0.000 0.205 110 Q C 0.196 175.795 176.000 -0.668 0.000 0.970 110 Q CA 0.233 55.793 55.803 -0.404 0.000 0.876 110 Q CB 0.053 28.528 28.738 -0.439 0.000 0.935 110 Q HN 0.125 nan 8.270 nan 0.000 0.455 111 L N 2.299 123.157 121.223 -0.608 0.000 2.404 111 L HA 0.116 4.349 4.340 -0.179 0.000 0.277 111 L C -0.163 176.471 176.870 -0.394 0.000 1.184 111 L CA 0.440 54.893 54.840 -0.645 0.000 1.013 111 L CB -0.267 41.432 42.059 -0.599 0.000 1.318 111 L HN 0.020 nan 8.230 nan 0.000 0.435 112 T N -0.463 113.943 114.554 -0.248 0.000 2.910 112 T HA 0.438 4.680 4.350 -0.179 0.000 0.287 112 T C 1.227 175.870 174.700 -0.095 0.000 1.050 112 T CA -0.453 61.558 62.100 -0.149 0.000 1.011 112 T CB 1.084 69.901 68.868 -0.085 0.000 1.195 112 T HN -0.033 nan 8.240 nan 0.000 0.540 113 V N 1.093 120.948 119.914 -0.098 0.000 2.287 113 V HA -0.149 3.863 4.120 -0.179 0.000 0.248 113 V C 2.691 178.756 176.094 -0.048 0.000 1.053 113 V CA 2.243 64.490 62.300 -0.088 0.000 1.027 113 V CB -1.139 30.651 31.823 -0.054 0.000 0.646 113 V HN 0.924 nan 8.190 nan 0.000 0.447 114 E N -0.237 119.959 120.200 -0.007 0.000 2.085 114 E HA -0.238 4.004 4.350 -0.179 0.000 0.194 114 E C 1.869 178.476 176.600 0.012 0.000 0.994 114 E CA 1.566 57.973 56.400 0.012 0.000 0.801 114 E CB -0.483 29.232 29.700 0.025 0.000 0.743 114 E HN 0.618 nan 8.360 nan 0.000 0.453 115 F N 0.895 120.774 119.950 -0.118 0.000 2.095 115 F HA -0.193 4.226 4.527 -0.180 0.000 0.298 115 F C 1.719 177.429 175.800 -0.151 0.000 1.104 115 F CA 1.447 59.368 58.000 -0.131 0.000 1.232 115 F CB -0.068 38.833 39.000 -0.165 0.000 0.987 115 F HN -0.043 nan 8.300 nan 0.000 0.475 116 L N -0.213 120.944 121.223 -0.111 0.000 2.072 116 L HA -0.158 4.074 4.340 -0.179 0.000 0.205 116 L C 2.367 179.098 176.870 -0.231 0.000 1.079 116 L CA 1.472 56.171 54.840 -0.235 0.000 0.752 116 L CB -0.822 41.059 42.059 -0.297 0.000 0.906 116 L HN 0.139 nan 8.230 nan 0.000 0.436 117 E N 0.305 120.388 120.200 -0.196 0.000 2.118 117 E HA -0.248 3.995 4.350 -0.179 0.000 0.195 117 E C 2.296 178.824 176.600 -0.120 0.000 0.992 117 E CA 1.473 57.757 56.400 -0.193 0.000 0.804 117 E CB -0.058 29.609 29.700 -0.055 0.000 0.741 117 E HN 0.620 nan 8.360 nan 0.000 0.458 118 E N 1.653 121.770 120.200 -0.139 0.000 2.208 118 E HA -0.166 4.077 4.350 -0.179 0.000 0.193 118 E C 1.393 177.894 176.600 -0.166 0.000 0.988 118 E CA 1.483 57.806 56.400 -0.130 0.000 0.828 118 E CB -0.779 28.832 29.700 -0.148 0.000 0.763 118 E HN 0.471 nan 8.360 nan 0.000 0.478 119 N N -2.581 115.976 118.700 -0.239 0.000 2.197 119 N HA 0.138 4.770 4.740 -0.179 0.000 0.201 119 N C 0.515 175.961 175.510 -0.106 0.000 1.148 119 N CA 0.765 53.694 53.050 -0.201 0.000 0.883 119 N CB 0.942 39.237 38.487 -0.321 0.000 1.012 119 N HN 0.065 nan 8.380 nan 0.000 0.507 120 S N -0.897 114.740 115.700 -0.103 0.000 3.228 120 S HA -0.210 4.152 4.470 -0.179 0.000 0.282 120 S C -0.270 174.367 174.600 0.061 0.000 1.286 120 S CA 0.549 58.715 58.200 -0.056 0.000 1.066 120 S CB -2.082 61.103 63.200 -0.025 0.000 1.277 120 S HN 0.631 nan 8.310 nan 0.000 0.661 121 F N 0.652 120.508 119.950 -0.157 0.000 2.891 121 F HA -0.267 4.154 4.527 -0.177 0.000 0.272 121 F C 0.849 176.623 175.800 -0.042 0.000 1.004 121 F CA 0.829 58.754 58.000 -0.125 0.000 0.938 121 F CB -1.743 37.159 39.000 -0.165 0.000 0.939 121 F HN 0.273 nan 8.300 nan 0.000 0.833 122 S N -1.013 114.738 115.700 0.085 0.000 2.492 122 S HA 0.292 4.654 4.470 -0.179 0.000 0.218 122 S C 0.657 175.348 174.600 0.151 0.000 1.016 122 S CA 0.549 58.809 58.200 0.101 0.000 0.916 122 S CB 0.563 63.822 63.200 0.098 0.000 0.791 122 S HN 0.543 nan 8.310 nan 0.000 0.513 123 V N -0.824 119.056 119.914 -0.057 0.000 3.001 123 V HA 0.667 4.679 4.120 -0.179 0.000 0.314 123 V C -3.269 172.523 176.094 -0.504 0.000 1.099 123 V CA -3.179 58.922 62.300 -0.331 0.000 0.989 123 V CB 1.232 32.970 31.823 -0.141 0.000 1.040 123 V HN -0.191 nan 8.190 nan 0.000 0.434 124 P HA 0.444 nan 4.420 nan 0.000 0.270 124 P C -0.786 176.419 177.300 -0.158 0.000 1.223 124 P CA 0.094 62.910 63.100 -0.473 0.000 0.785 124 P CB 0.413 31.782 31.700 -0.552 0.000 0.923 125 I N 1.976 122.559 120.570 0.022 0.000 2.447 125 I HA 0.289 4.351 4.170 -0.179 0.000 0.287 125 I C -0.728 175.474 176.117 0.141 0.000 1.023 125 I CA -0.875 60.481 61.300 0.095 0.000 1.083 125 I CB 1.718 39.787 38.000 0.115 0.000 1.245 125 I HN 0.119 nan 8.210 nan 0.000 0.434 126 L N 8.628 129.891 121.223 0.065 0.000 2.298 126 L HA 0.523 4.756 4.340 -0.179 0.000 0.284 126 L C -0.815 176.097 176.870 0.070 0.000 1.013 126 L CA -0.360 54.516 54.840 0.061 0.000 0.824 126 L CB 1.496 43.557 42.059 0.004 0.000 1.221 126 L HN 0.292 nan 8.230 nan 0.000 0.418 127 V N 7.094 127.080 119.914 0.120 0.000 2.333 127 V HA 0.204 4.216 4.120 -0.179 0.000 0.274 127 V C 1.289 177.427 176.094 0.073 0.000 1.028 127 V CA -0.402 61.951 62.300 0.089 0.000 0.851 127 V CB 1.136 33.045 31.823 0.144 0.000 1.000 127 V HN 0.819 nan 8.190 nan 0.000 0.456 128 L N 2.437 123.684 121.223 0.039 0.000 2.093 128 L HA -0.026 4.207 4.340 -0.179 0.000 0.208 128 L C 1.003 177.902 176.870 0.049 0.000 1.085 128 L CA 1.094 55.955 54.840 0.035 0.000 0.755 128 L CB -0.262 41.809 42.059 0.020 0.000 0.904 128 L HN 0.474 nan 8.230 nan 0.000 0.435 129 K N -0.511 119.917 120.400 0.047 0.000 2.324 129 K HA 0.214 4.427 4.320 -0.179 0.000 0.253 129 K C 0.480 177.117 176.600 0.061 0.000 0.932 129 K CA -0.732 55.588 56.287 0.055 0.000 0.799 129 K CB 2.030 34.547 32.500 0.028 0.000 1.154 129 K HN 0.180 nan 8.250 nan 0.000 0.425 130 K N -0.687 119.764 120.400 0.085 0.000 2.365 130 K HA -0.023 4.189 4.320 -0.179 0.000 0.199 130 K C 0.634 177.228 176.600 -0.011 0.000 1.045 130 K CA 1.240 57.561 56.287 0.056 0.000 0.962 130 K CB -0.392 32.135 32.500 0.044 0.000 0.759 130 K HN 0.729 nan 8.250 nan 0.000 0.469 131 D N 1.169 121.562 120.400 -0.012 0.000 2.472 131 D HA 0.286 4.818 4.640 -0.179 0.000 0.248 131 D C 1.124 177.391 176.300 -0.055 0.000 1.174 131 D CA 0.476 54.455 54.000 -0.035 0.000 0.883 131 D CB -0.343 40.441 40.800 -0.026 0.000 1.149 131 D HN 0.465 nan 8.370 nan 0.000 0.488 132 G N 0.743 109.499 108.800 -0.074 0.000 2.213 132 G HA2 -0.259 3.593 3.960 -0.179 0.000 0.226 132 G HA3 -0.259 3.593 3.960 -0.179 0.000 0.226 132 G C 1.294 176.123 174.900 -0.117 0.000 0.992 132 G CA 0.440 45.483 45.100 -0.095 0.000 0.632 132 G HN 0.811 nan 8.290 nan 0.000 0.511 133 L N 0.869 122.029 121.223 -0.106 0.000 2.492 133 L HA 0.359 4.591 4.340 -0.179 0.000 0.223 133 L C 2.239 179.013 176.870 -0.160 0.000 1.132 133 L CA 0.967 55.735 54.840 -0.119 0.000 0.850 133 L CB -0.242 41.783 42.059 -0.057 0.000 0.966 133 L HN 1.082 nan 8.230 nan 0.000 0.454 134 G N 0.393 109.103 108.800 -0.150 0.000 2.160 134 G HA2 -0.305 3.547 3.960 -0.179 0.000 0.251 134 G HA3 -0.305 3.547 3.960 -0.179 0.000 0.251 134 G C 0.245 175.030 174.900 -0.192 0.000 1.008 134 G CA 0.116 45.120 45.100 -0.160 0.000 0.724 134 G HN 0.239 nan 8.290 nan 0.000 0.514 135 M N 0.235 119.708 119.600 -0.211 0.000 2.227 135 M HA 0.492 4.864 4.480 -0.179 0.000 0.316 135 M C 0.373 176.554 176.300 -0.198 0.000 1.144 135 M CA 0.260 55.410 55.300 -0.251 0.000 1.121 135 M CB 1.121 33.535 32.600 -0.310 0.000 1.440 135 M HN 0.093 nan 8.290 nan 0.000 0.473 136 T N 2.845 117.279 114.554 -0.201 0.000 2.812 136 T HA 0.727 4.969 4.350 -0.179 0.000 0.282 136 T C -0.703 173.876 174.700 -0.202 0.000 0.990 136 T CA -0.653 61.344 62.100 -0.173 0.000 0.960 136 T CB 0.928 69.707 68.868 -0.149 0.000 0.948 136 T HN 0.426 nan 8.240 nan 0.000 0.438 137 L N 3.590 124.705 121.223 -0.180 0.000 2.393 137 L HA 0.594 4.827 4.340 -0.179 0.000 0.260 137 L C -2.296 174.476 176.870 -0.163 0.000 1.002 137 L CA -2.440 52.288 54.840 -0.187 0.000 0.818 137 L CB 1.983 43.974 42.059 -0.114 0.000 1.369 137 L HN 0.410 nan 8.230 nan 0.000 0.412 138 P HA 0.112 nan 4.420 nan 0.000 0.272 138 P C -0.423 176.884 177.300 0.012 0.000 1.223 138 P CA -0.411 62.568 63.100 -0.202 0.000 0.784 138 P CB 0.844 32.149 31.700 -0.658 0.000 0.923 139 S N 2.284 118.035 115.700 0.085 0.000 2.559 139 S HA 0.025 4.388 4.470 -0.179 0.000 0.282 139 S C -1.403 173.315 174.600 0.198 0.000 1.336 139 S CA -0.602 57.676 58.200 0.129 0.000 1.037 139 S CB -0.455 62.819 63.200 0.124 0.000 0.853 139 S HN 0.251 nan 8.310 nan 0.000 0.523 140 P HA -0.034 nan 4.420 nan 0.000 0.226 140 P C 1.145 178.553 177.300 0.180 0.000 1.146 140 P CA 1.090 64.297 63.100 0.179 0.000 0.773 140 P CB -0.152 31.628 31.700 0.133 0.000 0.772 141 S N -2.134 113.672 115.700 0.177 0.000 2.593 141 S HA 0.006 4.368 4.470 -0.179 0.000 0.217 141 S C 0.439 175.155 174.600 0.193 0.000 0.966 141 S CA -0.530 57.762 58.200 0.153 0.000 0.914 141 S CB -1.199 62.070 63.200 0.115 0.000 0.776 141 S HN 0.007 nan 8.310 nan 0.000 0.523 142 F N 4.368 124.383 119.950 0.108 0.000 2.543 142 F HA 0.404 4.823 4.527 -0.180 0.000 0.375 142 F C 0.674 176.547 175.800 0.121 0.000 1.075 142 F CA 0.210 58.288 58.000 0.129 0.000 1.225 142 F CB 0.633 39.732 39.000 0.166 0.000 1.099 142 F HN 0.253 nan 8.300 nan 0.000 0.561 143 T N 1.992 116.316 114.554 -0.383 0.000 2.927 143 T HA 0.353 4.596 4.350 -0.179 0.000 0.286 143 T C 0.798 175.321 174.700 -0.295 0.000 1.040 143 T CA -0.721 61.273 62.100 -0.176 0.000 1.010 143 T CB 1.285 70.142 68.868 -0.019 0.000 1.177 143 T HN 0.338 nan 8.240 nan 0.000 0.546 144 V N 1.319 121.181 119.914 -0.087 0.000 2.469 144 V HA -0.107 3.905 4.120 -0.179 0.000 0.251 144 V C 3.569 179.657 176.094 -0.010 0.000 1.064 144 V CA 2.601 64.841 62.300 -0.101 0.000 1.066 144 V CB -1.683 29.934 31.823 -0.342 0.000 0.667 144 V HN 1.018 nan 8.190 nan 0.000 0.461 145 R N 0.233 120.753 120.500 0.034 0.000 2.105 145 R HA -0.245 3.987 4.340 -0.179 0.000 0.239 145 R C 2.049 178.274 176.300 -0.125 0.000 1.135 145 R CA 2.644 58.698 56.100 -0.076 0.000 0.967 145 R CB -2.111 28.066 30.300 -0.205 0.000 0.861 145 R HN 0.746 nan 8.270 nan 0.000 0.442 146 D N -0.225 120.013 120.400 -0.270 0.000 2.224 146 D HA 0.088 4.621 4.640 -0.179 0.000 0.205 146 D C 2.178 178.467 176.300 -0.018 0.000 0.965 146 D CA 1.166 54.996 54.000 -0.283 0.000 0.852 146 D CB -0.306 40.093 40.800 -0.668 0.000 0.947 146 D HN 0.307 nan 8.370 nan 0.000 0.494 147 V N 1.249 121.129 119.914 -0.057 0.000 2.287 147 V HA -0.056 3.956 4.120 -0.179 0.000 0.248 147 V C 3.213 179.404 176.094 0.161 0.000 1.053 147 V CA 2.570 64.979 62.300 0.182 0.000 1.027 147 V CB -1.007 30.888 31.823 0.119 0.000 0.646 147 V HN 0.729 nan 8.190 nan 0.000 0.447 148 E N -0.551 119.706 120.200 0.094 0.000 2.118 148 E HA -0.336 3.907 4.350 -0.179 0.000 0.195 148 E C 2.157 178.791 176.600 0.056 0.000 0.992 148 E CA 1.696 58.145 56.400 0.083 0.000 0.804 148 E CB -1.017 28.725 29.700 0.070 0.000 0.741 148 E HN 0.860 nan 8.360 nan 0.000 0.458 149 H N -1.573 117.448 119.070 -0.082 0.000 2.326 149 H HA -0.096 4.352 4.556 -0.180 0.000 0.301 149 H C 1.910 177.107 175.328 -0.219 0.000 1.081 149 H CA 2.039 57.956 56.048 -0.218 0.000 1.334 149 H CB -0.014 29.503 29.762 -0.410 0.000 1.385 149 H HN 0.524 nan 8.280 nan 0.000 0.504 150 Y N -0.292 120.050 120.300 0.069 0.000 2.365 150 Y HA -0.053 4.389 4.550 -0.180 0.000 0.293 150 Y C 2.810 178.721 175.900 0.018 0.000 1.119 150 Y CA 0.728 58.845 58.100 0.029 0.000 1.203 150 Y CB 0.079 38.636 38.460 0.162 0.000 1.026 150 Y HN 0.016 nan 8.280 nan 0.000 0.549 151 V N -1.258 118.759 119.914 0.171 0.000 2.599 151 V HA 0.294 4.306 4.120 -0.179 0.000 0.245 151 V C 0.949 177.083 176.094 0.066 0.000 1.046 151 V CA 0.899 63.276 62.300 0.128 0.000 1.065 151 V CB -0.795 31.109 31.823 0.135 0.000 0.703 151 V HN 0.482 nan 8.190 nan 0.000 0.464 152 G N 0.006 108.824 108.800 0.029 0.000 2.784 152 G HA2 -0.090 3.762 3.960 -0.179 0.000 0.686 152 G HA3 -0.090 3.762 3.960 -0.179 0.000 0.686 152 G C -0.338 174.580 174.900 0.029 0.000 1.156 152 G CA -0.329 44.774 45.100 0.006 0.000 0.757 152 G HN 0.263 nan 8.290 nan 0.000 0.642 156 E N 0.553 120.768 120.200 0.025 0.000 2.052 156 E HA 0.684 4.927 4.350 -0.179 0.000 0.283 156 E C 0.317 176.923 176.600 0.009 0.000 1.071 156 E CA 0.067 56.477 56.400 0.017 0.000 0.851 156 E CB 0.074 29.781 29.700 0.012 0.000 1.066 156 E HN 2.078 nan 8.360 nan 0.000 0.396 157 I N 1.123 121.691 120.570 -0.003 0.000 2.460 157 I HA 0.603 4.666 4.170 -0.179 0.000 0.298 157 I C -0.028 176.058 176.117 -0.051 0.000 0.989 157 I CA -1.242 60.042 61.300 -0.026 0.000 1.173 157 I CB 1.474 39.439 38.000 -0.059 0.000 1.338 157 I HN 0.639 nan 8.210 nan 0.000 0.456 158 D N 3.438 123.808 120.400 -0.051 0.000 2.390 158 D HA 0.534 5.067 4.640 -0.179 0.000 0.249 158 D C -0.422 175.816 176.300 -0.104 0.000 1.144 158 D CA 0.491 54.454 54.000 -0.062 0.000 0.880 158 D CB 1.467 42.238 40.800 -0.048 0.000 1.182 158 D HN 0.507 nan 8.370 nan 0.000 0.451 159 V N 3.660 123.518 119.914 -0.093 0.000 2.656 159 V HA 0.378 4.391 4.120 -0.179 0.000 0.307 159 V C -0.027 176.027 176.094 -0.067 0.000 1.051 159 V CA -0.864 61.370 62.300 -0.109 0.000 0.893 159 V CB 1.812 33.581 31.823 -0.089 0.000 0.999 159 V HN 0.440 nan 8.190 nan 0.000 0.426 160 I N 2.135 122.672 120.570 -0.055 0.000 2.321 160 I HA 0.374 4.436 4.170 -0.179 0.000 0.291 160 I C 0.644 176.756 176.117 -0.008 0.000 0.998 160 I CA -0.262 61.019 61.300 -0.031 0.000 1.227 160 I CB 1.337 39.316 38.000 -0.035 0.000 1.368 160 I HN 0.838 nan 8.210 nan 0.000 0.466 161 D N 6.396 126.791 120.400 -0.008 0.000 2.483 161 D HA 0.351 4.884 4.640 -0.179 0.000 0.220 161 D C 1.096 177.412 176.300 0.026 0.000 1.173 161 D CA -0.372 53.629 54.000 0.001 0.000 0.964 161 D CB 0.755 41.550 40.800 -0.008 0.000 1.046 161 D HN 0.411 nan 8.370 nan 0.000 0.517 162 V N 1.670 121.613 119.914 0.049 0.000 2.252 162 V HA -0.277 3.735 4.120 -0.179 0.000 0.249 162 V C 3.273 179.412 176.094 0.075 0.000 1.056 162 V CA 2.634 64.981 62.300 0.078 0.000 1.022 162 V CB -0.910 30.976 31.823 0.106 0.000 0.641 162 V HN 0.852 nan 8.190 nan 0.000 0.445 163 T N -0.298 114.294 114.554 0.063 0.000 2.759 163 T HA -0.229 4.014 4.350 -0.179 0.000 0.269 163 T C 1.893 176.618 174.700 0.041 0.000 1.042 163 T CA 2.096 64.228 62.100 0.052 0.000 1.140 163 T CB -0.548 68.349 68.868 0.048 0.000 0.864 163 T HN 0.589 nan 8.240 nan 0.000 0.455 164 R N 0.202 120.722 120.500 0.033 0.000 2.362 164 R HA 0.660 4.892 4.340 -0.179 0.000 0.227 164 R C 1.497 177.812 176.300 0.025 0.000 0.905 164 R CA 1.435 57.550 56.100 0.024 0.000 1.067 164 R CB -1.457 28.852 30.300 0.014 0.000 1.078 164 R HN 1.104 nan 8.270 nan 0.000 0.516 165 Q N -1.249 118.573 119.800 0.037 0.000 2.447 165 Q HA 0.181 4.413 4.340 -0.179 0.000 0.348 165 Q C 0.231 176.240 176.000 0.015 0.000 1.421 165 Q CA 1.470 57.295 55.803 0.038 0.000 0.978 165 Q CB -2.846 25.922 28.738 0.050 0.000 1.191 165 Q HN 2.463 nan 8.270 nan 0.000 0.371 166 A N -1.270 121.554 122.820 0.006 0.000 2.606 166 A HA 0.952 5.164 4.320 -0.179 0.000 0.293 166 A C -0.352 177.223 177.584 -0.014 0.000 1.082 166 A CA 0.469 52.502 52.037 -0.007 0.000 0.685 166 A CB 0.790 19.787 19.000 -0.006 0.000 1.284 166 A HN 1.886 nan 8.150 nan 0.000 0.408 167 D N -0.442 119.945 120.400 -0.022 0.000 2.168 167 D HA 0.676 5.208 4.640 -0.179 0.000 0.246 167 D C 0.031 176.315 176.300 -0.027 0.000 1.050 167 D CA 0.201 54.183 54.000 -0.029 0.000 0.857 167 D CB 1.096 41.875 40.800 -0.036 0.000 1.169 167 D HN 1.989 nan 8.370 nan 0.000 0.453 168 C N -1.606 117.676 119.300 -0.030 0.000 3.340 168 C HA 1.081 5.433 4.460 -0.179 0.000 0.333 168 C C -0.201 174.772 174.990 -0.028 0.000 1.464 168 C CA -0.347 58.656 59.018 -0.025 0.000 1.337 168 C CB 1.050 28.777 27.740 -0.022 0.000 1.740 168 C HN 1.096 nan 8.230 nan 0.000 0.450 169 K N 0.181 120.569 120.400 -0.019 0.000 2.316 169 K HA 0.930 5.143 4.320 -0.179 0.000 0.251 169 K C -1.110 175.488 176.600 -0.003 0.000 0.934 169 K CA -0.375 55.902 56.287 -0.016 0.000 0.802 169 K CB 1.599 34.092 32.500 -0.010 0.000 1.171 169 K HN 0.939 nan 8.250 nan 0.000 0.426 170 M N 1.463 121.065 119.600 0.003 0.000 2.531 170 M HA 0.543 4.915 4.480 -0.179 0.000 0.286 170 M C 0.198 176.525 176.300 0.043 0.000 1.232 170 M CA -1.050 54.270 55.300 0.032 0.000 0.877 170 M CB 2.374 35.012 32.600 0.063 0.000 1.726 170 M HN 0.776 nan 8.290 nan 0.000 0.463 171 K N 0.914 121.350 120.400 0.059 0.000 2.355 171 K HA 0.224 4.436 4.320 -0.179 0.000 0.270 171 K C 0.429 177.095 176.600 0.110 0.000 1.003 171 K CA -0.270 56.057 56.287 0.068 0.000 0.957 171 K CB 0.163 32.699 32.500 0.061 0.000 0.939 171 K HN 0.741 nan 8.250 nan 0.000 0.482 172 L N 2.686 123.972 121.223 0.105 0.000 2.046 172 L HA 0.043 4.276 4.340 -0.179 0.000 0.208 172 L C 2.539 179.528 176.870 0.198 0.000 1.077 172 L CA 2.897 57.829 54.840 0.153 0.000 0.747 172 L CB -0.758 41.368 42.059 0.112 0.000 0.896 172 L HN 0.924 nan 8.230 nan 0.000 0.432 173 G N -1.029 107.851 108.800 0.134 0.000 2.442 173 G HA2 -0.344 3.508 3.960 -0.179 0.000 0.219 173 G HA3 -0.344 3.508 3.960 -0.179 0.000 0.219 173 G C 1.250 176.232 174.900 0.136 0.000 1.141 173 G CA 1.150 46.320 45.100 0.117 0.000 0.763 173 G HN 0.542 nan 8.290 nan 0.000 0.554 174 D N 0.490 120.977 120.400 0.146 0.000 2.144 174 D HA -0.038 4.494 4.640 -0.179 0.000 0.200 174 D C 2.044 178.473 176.300 0.216 0.000 0.978 174 D CA 1.064 55.154 54.000 0.150 0.000 0.833 174 D CB -0.421 40.452 40.800 0.121 0.000 0.961 174 D HN 0.323 nan 8.370 nan 0.000 0.470 175 F N 0.889 120.912 119.950 0.122 0.000 2.113 175 F HA -0.039 4.380 4.527 -0.180 0.000 0.297 175 F C 2.526 178.497 175.800 0.284 0.000 1.103 175 F CA 1.338 59.445 58.000 0.179 0.000 1.248 175 F CB -0.212 38.853 39.000 0.109 0.000 0.999 175 F HN 0.080 nan 8.300 nan 0.000 0.475 176 V N 1.083 121.123 119.914 0.211 0.000 2.287 176 V HA -0.361 3.651 4.120 -0.179 0.000 0.248 176 V C 2.808 179.028 176.094 0.210 0.000 1.053 176 V CA 2.864 65.273 62.300 0.181 0.000 1.027 176 V CB -1.732 30.218 31.823 0.211 0.000 0.646 176 V HN 0.497 nan 8.190 nan 0.000 0.447 177 K N -0.337 120.158 120.400 0.158 0.000 2.032 177 K HA -0.297 3.915 4.320 -0.179 0.000 0.209 177 K C 2.056 178.721 176.600 0.108 0.000 1.048 177 K CA 2.234 58.600 56.287 0.130 0.000 0.927 177 K CB -1.405 31.157 32.500 0.103 0.000 0.712 177 K HN 0.747 nan 8.250 nan 0.000 0.441 178 Y N -0.974 119.299 120.300 -0.045 0.000 2.181 178 Y HA -0.215 4.228 4.550 -0.179 0.000 0.288 178 Y C 2.292 178.083 175.900 -0.182 0.000 1.146 178 Y CA 1.997 60.032 58.100 -0.108 0.000 1.164 178 Y CB -0.380 38.007 38.460 -0.123 0.000 0.982 178 Y HN 0.393 nan 8.280 nan 0.000 0.515 179 Y N -0.494 119.502 120.300 -0.507 0.000 2.274 179 Y HA -0.268 4.174 4.550 -0.180 0.000 0.290 179 Y C 1.021 176.556 175.900 -0.609 0.000 1.145 179 Y CA 1.850 59.543 58.100 -0.678 0.000 1.203 179 Y CB -0.458 37.596 38.460 -0.676 0.000 0.984 179 Y HN 0.252 nan 8.280 nan 0.000 0.533 180 Y N -1.074 119.128 120.300 -0.164 0.000 2.485 180 Y HA 0.226 4.669 4.550 -0.179 0.000 0.260 180 Y C 1.019 176.814 175.900 -0.175 0.000 1.173 180 Y CA -0.012 58.006 58.100 -0.137 0.000 1.252 180 Y CB 0.139 38.580 38.460 -0.031 0.000 1.123 180 Y HN -0.160 nan 8.280 nan 0.000 0.524 181 S N 0.075 115.683 115.700 -0.153 0.000 2.528 181 S HA 0.287 4.650 4.470 -0.179 0.000 0.277 181 S C 1.401 175.893 174.600 -0.179 0.000 1.297 181 S CA -0.078 58.037 58.200 -0.142 0.000 1.052 181 S CB 0.830 63.932 63.200 -0.163 0.000 0.917 181 S HN 0.547 nan 8.310 nan 0.000 0.492 182 G N 2.470 111.205 108.800 -0.109 0.000 3.124 182 G HA2 0.366 4.219 3.960 -0.179 0.000 0.212 182 G HA3 0.366 4.219 3.960 -0.179 0.000 0.212 182 G C 0.486 175.328 174.900 -0.096 0.000 1.181 182 G CA 0.282 45.320 45.100 -0.104 0.000 0.803 182 G HN 0.994 nan 8.290 nan 0.000 0.529 183 K N 0.963 121.302 120.400 -0.102 0.000 3.350 183 K HA 0.425 4.638 4.320 -0.179 0.000 0.181 183 K C 0.275 176.828 176.600 -0.078 0.000 1.064 183 K CA -0.760 55.483 56.287 -0.074 0.000 0.839 183 K CB -0.353 32.123 32.500 -0.041 0.000 0.819 183 K HN 0.373 nan 8.250 nan 0.000 0.523 184 R N 1.064 121.477 120.500 -0.144 0.000 2.480 184 R HA 0.259 4.491 4.340 -0.179 0.000 0.303 184 R C 1.656 177.963 176.300 0.011 0.000 0.985 184 R CA 0.714 56.735 56.100 -0.131 0.000 1.051 184 R CB 0.703 30.816 30.300 -0.310 0.000 0.935 184 R HN 0.712 nan 8.270 nan 0.000 0.410 185 E N 2.603 122.859 120.200 0.093 0.000 2.158 185 E HA -0.030 4.213 4.350 -0.179 0.000 0.191 185 E C 1.030 177.687 176.600 0.096 0.000 0.982 185 E CA 1.719 58.166 56.400 0.077 0.000 0.823 185 E CB -0.060 29.683 29.700 0.072 0.000 0.766 185 E HN 0.669 nan 8.360 nan 0.000 0.468 186 K N -1.538 118.966 120.400 0.173 0.000 2.378 186 K HA 0.892 5.104 4.320 -0.179 0.000 0.244 186 K C -0.205 176.527 176.600 0.219 0.000 1.039 186 K CA -0.131 56.241 56.287 0.142 0.000 0.863 186 K CB 1.112 33.660 32.500 0.080 0.000 1.326 186 K HN 1.063 nan 8.250 nan 0.000 0.460 187 V N 1.888 121.892 119.914 0.151 0.000 2.311 187 V HA 0.697 4.709 4.120 -0.179 0.000 0.275 187 V C -0.301 175.882 176.094 0.149 0.000 1.022 187 V CA -0.787 61.623 62.300 0.183 0.000 0.830 187 V CB 0.108 32.003 31.823 0.121 0.000 1.012 187 V HN 0.622 nan 8.190 nan 0.000 0.452 188 L N 4.251 125.598 121.223 0.206 0.000 2.334 188 L HA 0.676 4.908 4.340 -0.179 0.000 0.276 188 L C -0.355 176.685 176.870 0.283 0.000 1.014 188 L CA -0.859 54.046 54.840 0.108 0.000 0.815 188 L CB 2.005 43.936 42.059 -0.213 0.000 1.268 188 L HN 0.710 nan 8.230 nan 0.000 0.428 189 N N 1.371 120.172 118.700 0.169 0.000 2.352 189 N HA 0.452 5.084 4.740 -0.179 0.000 0.291 189 N C -1.539 173.964 175.510 -0.013 0.000 1.040 189 N CA -0.333 52.795 53.050 0.130 0.000 0.864 189 N CB 2.419 40.944 38.487 0.062 0.000 1.440 189 N HN 0.221 nan 8.380 nan 0.000 0.483 190 V N 5.569 125.433 119.914 -0.083 0.000 2.357 190 V HA 0.386 4.398 4.120 -0.179 0.000 0.284 190 V C 1.122 177.157 176.094 -0.099 0.000 1.018 190 V CA -0.475 61.689 62.300 -0.226 0.000 0.841 190 V CB 0.878 32.367 31.823 -0.555 0.000 0.991 190 V HN 0.737 nan 8.190 nan 0.000 0.437 191 I N 0.850 121.372 120.570 -0.080 0.000 4.439 191 I HA 0.503 4.565 4.170 -0.179 0.000 0.331 191 I C 1.324 177.402 176.117 -0.064 0.000 1.345 191 I CA 0.574 61.842 61.300 -0.054 0.000 1.193 191 I CB 0.527 38.478 38.000 -0.082 0.000 1.221 191 I HN 0.494 nan 8.210 nan 0.000 0.429 192 S N 1.811 117.494 115.700 -0.028 0.000 2.663 192 S HA 0.460 4.822 4.470 -0.179 0.000 0.243 192 S C 0.540 175.306 174.600 0.276 0.000 1.009 192 S CA -0.347 57.861 58.200 0.012 0.000 0.988 192 S CB 0.071 63.243 63.200 -0.046 0.000 0.896 192 S HN 0.349 nan 8.310 nan 0.000 0.502 193 L N 2.850 124.246 121.223 0.289 0.000 2.401 193 L HA 0.295 4.527 4.340 -0.179 0.000 0.283 193 L C -0.026 177.081 176.870 0.395 0.000 1.151 193 L CA -0.432 54.572 54.840 0.273 0.000 0.942 193 L CB 0.524 42.683 42.059 0.166 0.000 1.283 193 L HN 0.331 nan 8.230 nan 0.000 0.442 194 E N 4.293 124.627 120.200 0.224 0.000 2.217 194 E HA -0.000 4.242 4.350 -0.179 0.000 0.279 194 E C -0.167 176.435 176.600 0.002 0.000 1.068 194 E CA -0.141 56.163 56.400 -0.161 0.000 0.882 194 E CB 0.489 29.971 29.700 -0.363 0.000 1.039 194 E HN 0.457 nan 8.360 nan 0.000 0.418 195 F N 2.518 122.421 119.950 -0.078 0.000 2.683 195 F HA 0.317 4.736 4.527 -0.180 0.000 0.306 195 F C 1.312 177.094 175.800 -0.030 0.000 1.102 195 F CA 0.013 58.009 58.000 -0.006 0.000 1.244 195 F CB -0.350 38.694 39.000 0.073 0.000 1.029 195 F HN 0.371 nan 8.300 nan 0.000 0.545 196 S N -0.508 114.993 115.700 -0.332 0.000 2.402 196 S HA -0.227 4.135 4.470 -0.179 0.000 0.229 196 S C 1.381 175.929 174.600 -0.086 0.000 1.021 196 S CA 1.556 59.599 58.200 -0.261 0.000 0.974 196 S CB -0.593 62.436 63.200 -0.285 0.000 0.800 196 S HN 0.427 nan 8.310 nan 0.000 0.484 197 D N 2.107 122.479 120.400 -0.047 0.000 2.325 197 D HA 0.162 4.694 4.640 -0.179 0.000 0.234 197 D C 0.687 177.010 176.300 0.039 0.000 1.122 197 D CA 0.369 54.365 54.000 -0.007 0.000 0.850 197 D CB 0.094 40.885 40.800 -0.015 0.000 0.921 197 D HN 0.697 nan 8.370 nan 0.000 0.513 198 T N -5.722 108.883 114.554 0.086 0.000 2.905 198 T HA 0.573 4.815 4.350 -0.179 0.000 0.283 198 T C 1.505 176.286 174.700 0.136 0.000 1.031 198 T CA -0.173 62.001 62.100 0.124 0.000 1.002 198 T CB 1.328 70.302 68.868 0.176 0.000 1.200 198 T HN -0.139 nan 8.240 nan 0.000 0.560 199 R N -0.122 120.465 120.500 0.146 0.000 2.148 199 R HA 0.219 4.451 4.340 -0.179 0.000 0.227 199 R C 2.358 178.735 176.300 0.130 0.000 1.103 199 R CA 1.541 57.734 56.100 0.154 0.000 0.983 199 R CB -1.764 28.660 30.300 0.206 0.000 0.874 199 R HN 0.766 nan 8.270 nan 0.000 0.451 200 L N 0.287 121.614 121.223 0.172 0.000 2.191 200 L HA -0.144 4.089 4.340 -0.179 0.000 0.212 200 L C 2.565 179.511 176.870 0.127 0.000 1.103 200 L CA 1.696 56.557 54.840 0.034 0.000 0.769 200 L CB -0.316 41.739 42.059 -0.007 0.000 0.908 200 L HN 0.504 nan 8.230 nan 0.000 0.438 201 S N 0.922 116.784 115.700 0.270 0.000 2.400 201 S HA -0.207 4.155 4.470 -0.179 0.000 0.232 201 S C 1.288 175.906 174.600 0.030 0.000 1.025 201 S CA 1.965 60.274 58.200 0.181 0.000 0.993 201 S CB -0.468 62.761 63.200 0.048 0.000 0.808 201 S HN 0.781 nan 8.310 nan 0.000 0.478 202 N N 0.542 119.230 118.700 -0.021 0.000 2.398 202 N HA 0.184 4.816 4.740 -0.179 0.000 0.188 202 N C 1.326 176.760 175.510 -0.127 0.000 1.122 202 N CA 0.729 53.739 53.050 -0.067 0.000 0.866 202 N CB -0.109 38.351 38.487 -0.045 0.000 0.970 202 N HN 0.396 nan 8.380 nan 0.000 0.462 203 L N -0.958 120.148 121.223 -0.196 0.000 2.446 203 L HA 0.382 4.614 4.340 -0.179 0.000 0.219 203 L C 0.785 177.475 176.870 -0.300 0.000 1.116 203 L CA 0.490 55.153 54.840 -0.296 0.000 0.844 203 L CB -0.593 41.174 42.059 -0.487 0.000 0.970 203 L HN 0.129 nan 8.230 nan 0.000 0.457 204 V N 0.290 120.069 119.914 -0.226 0.000 2.540 204 V HA 0.627 4.640 4.120 -0.179 0.000 0.302 204 V C -0.726 175.276 176.094 -0.154 0.000 1.035 204 V CA -0.972 61.185 62.300 -0.238 0.000 0.873 204 V CB 1.648 33.318 31.823 -0.255 0.000 0.992 204 V HN 0.455 nan 8.190 nan 0.000 0.428 205 E N 2.321 122.413 120.200 -0.179 0.000 2.222 205 E HA 0.468 4.711 4.350 -0.179 0.000 0.267 205 E C -0.249 176.196 176.600 -0.257 0.000 0.884 205 E CA -0.284 56.008 56.400 -0.180 0.000 0.764 205 E CB 2.434 32.032 29.700 -0.170 0.000 1.169 205 E HN 0.885 nan 8.360 nan 0.000 0.413 206 T N 0.646 115.024 114.554 -0.294 0.000 2.849 206 T HA 0.452 4.694 4.350 -0.179 0.000 0.284 206 T C -2.379 171.932 174.700 -0.650 0.000 1.004 206 T CA -1.704 60.046 62.100 -0.583 0.000 1.021 206 T CB 0.835 69.469 68.868 -0.390 0.000 1.013 206 T HN 0.107 nan 8.240 nan 0.000 0.527 207 P HA 0.137 nan 4.420 nan 0.000 0.267 207 P C 0.861 177.914 177.300 -0.412 0.000 1.200 207 P CA -0.409 62.364 63.100 -0.546 0.000 0.772 207 P CB 0.496 31.940 31.700 -0.426 0.000 0.855 208 K N 2.697 122.918 120.400 -0.298 0.000 2.097 208 K HA -0.151 4.061 4.320 -0.179 0.000 0.206 208 K C 1.803 178.246 176.600 -0.263 0.000 1.049 208 K CA 1.231 57.370 56.287 -0.247 0.000 0.933 208 K CB -1.252 31.130 32.500 -0.197 0.000 0.717 208 K HN 0.463 nan 8.250 nan 0.000 0.442 209 I N 0.692 121.079 120.570 -0.304 0.000 2.208 209 I HA -0.163 3.899 4.170 -0.179 0.000 0.245 209 I C 2.129 178.010 176.117 -0.394 0.000 1.097 209 I CA 1.375 62.468 61.300 -0.344 0.000 1.363 209 I CB -0.308 37.418 38.000 -0.457 0.000 1.051 209 I HN 0.124 nan 8.210 nan 0.000 0.413 210 V N 0.887 120.500 119.914 -0.502 0.000 2.295 210 V HA -0.292 3.720 4.120 -0.179 0.000 0.246 210 V C 2.646 178.477 176.094 -0.438 0.000 1.049 210 V CA 2.209 64.055 62.300 -0.757 0.000 1.024 210 V CB -0.861 30.467 31.823 -0.826 0.000 0.648 210 V HN 0.393 nan 8.190 nan 0.000 0.447 211 R N -0.192 120.130 120.500 -0.297 0.000 2.115 211 R HA -0.109 4.124 4.340 -0.179 0.000 0.230 211 R C 2.568 178.809 176.300 -0.098 0.000 1.111 211 R CA 1.210 57.214 56.100 -0.161 0.000 0.976 211 R CB -0.290 29.921 30.300 -0.149 0.000 0.870 211 R HN 0.373 nan 8.270 nan 0.000 0.445 212 K N 0.635 120.962 120.400 -0.122 0.000 2.097 212 K HA 0.028 4.241 4.320 -0.179 0.000 0.205 212 K C 2.094 178.688 176.600 -0.010 0.000 1.050 212 K CA 0.880 57.127 56.287 -0.066 0.000 0.938 212 K CB -0.352 32.094 32.500 -0.090 0.000 0.718 212 K HN 0.240 nan 8.250 nan 0.000 0.442 213 L N 0.490 121.693 121.223 -0.033 0.000 2.162 213 L HA 0.131 4.363 4.340 -0.179 0.000 0.205 213 L C 1.495 178.505 176.870 0.234 0.000 1.086 213 L CA 0.218 55.111 54.840 0.090 0.000 0.778 213 L CB -0.284 41.810 42.059 0.059 0.000 0.928 213 L HN 0.150 nan 8.230 nan 0.000 0.446 214 S N -0.325 115.487 115.700 0.187 0.000 2.546 214 S HA -0.121 4.241 4.470 -0.179 0.000 0.290 214 S C 0.856 175.688 174.600 0.387 0.000 1.262 214 S CA -0.359 58.027 58.200 0.310 0.000 1.083 214 S CB 0.226 63.551 63.200 0.207 0.000 0.859 214 S HN 0.213 nan 8.310 nan 0.000 0.495 215 W N 4.265 125.695 121.300 0.217 0.000 2.355 215 W HA -0.082 4.470 4.660 -0.179 0.000 0.309 215 W C 2.317 178.952 176.519 0.193 0.000 1.206 215 W CA 0.680 58.120 57.345 0.159 0.000 1.284 215 W CB -1.491 28.049 29.460 0.133 0.000 1.145 215 W HN 0.620 nan 8.180 nan 0.000 0.502 216 V N 0.276 120.485 119.914 0.491 0.000 2.261 216 V HA -0.310 3.702 4.120 -0.179 0.000 0.246 216 V C 2.177 178.437 176.094 0.276 0.000 1.047 216 V CA 2.437 64.967 62.300 0.383 0.000 1.015 216 V CB -1.109 30.889 31.823 0.290 0.000 0.642 216 V HN 0.096 nan 8.190 nan 0.000 0.446 217 E N 0.799 121.128 120.200 0.215 0.000 2.097 217 E HA -0.237 4.005 4.350 -0.179 0.000 0.196 217 E C 1.901 178.571 176.600 0.117 0.000 1.000 217 E CA 2.146 58.626 56.400 0.133 0.000 0.804 217 E CB -0.197 29.559 29.700 0.092 0.000 0.740 217 E HN 0.654 nan 8.360 nan 0.000 0.454 218 N N -1.127 117.652 118.700 0.132 0.000 2.414 218 N HA 0.093 4.726 4.740 -0.179 0.000 0.177 218 N C 1.093 176.613 175.510 0.016 0.000 1.062 218 N CA 0.582 53.669 53.050 0.063 0.000 0.890 218 N CB 0.651 39.168 38.487 0.049 0.000 1.070 218 N HN 0.240 nan 8.380 nan 0.000 0.454 219 L N -1.161 120.094 121.223 0.053 0.000 3.039 219 L HA 0.293 4.526 4.340 -0.179 0.000 0.269 219 L C 0.169 177.027 176.870 -0.021 0.000 1.169 219 L CA -0.269 54.541 54.840 -0.050 0.000 0.986 219 L CB 0.828 42.785 42.059 -0.169 0.000 1.377 219 L HN 0.148 nan 8.230 nan 0.000 0.575 220 W N 5.225 126.486 121.300 -0.065 0.000 2.356 220 W HA 0.249 4.802 4.660 -0.179 0.000 0.311 220 W C -2.342 174.075 176.519 -0.170 0.000 1.328 220 W CA -1.462 55.823 57.345 -0.101 0.000 1.251 220 W CB 0.740 30.224 29.460 0.040 0.000 1.280 220 W HN -0.110 nan 8.180 nan 0.000 0.524 221 P HA 0.017 nan 4.420 nan 0.000 0.275 221 P C 0.891 178.056 177.300 -0.225 0.000 1.227 221 P CA 0.177 62.998 63.100 -0.465 0.000 0.781 221 P CB 0.880 32.180 31.700 -0.667 0.000 0.906 222 E N 1.358 121.513 120.200 -0.076 0.000 2.065 222 E HA -0.191 4.051 4.350 -0.179 0.000 0.201 222 E C -0.084 176.517 176.600 0.002 0.000 1.016 222 E CA 1.506 57.911 56.400 0.009 0.000 0.818 222 E CB 0.150 29.849 29.700 -0.002 0.000 0.749 222 E HN 0.627 nan 8.360 nan 0.000 0.453 223 E N 0.001 120.167 120.200 -0.057 0.000 2.129 223 E HA 0.317 4.559 4.350 -0.179 0.000 0.268 223 E C -0.541 176.019 176.600 -0.068 0.000 0.900 223 E CA -0.399 55.978 56.400 -0.038 0.000 0.755 223 E CB 1.241 30.921 29.700 -0.033 0.000 1.117 223 E HN 0.233 nan 8.360 nan 0.000 0.410 224 C N -0.261 119.026 119.300 -0.020 0.000 3.292 224 C HA 0.181 4.534 4.460 -0.179 0.000 0.368 224 C C 1.175 176.170 174.990 0.008 0.000 1.141 224 C CA -0.942 58.076 59.018 0.000 0.000 1.194 224 C CB 0.279 28.033 27.740 0.023 0.000 1.533 224 C HN 0.576 nan 8.230 nan 0.000 0.532 225 V N 1.375 121.197 119.914 -0.153 0.000 2.688 225 V HA 0.018 4.030 4.120 -0.179 0.000 0.256 225 V C 0.907 176.876 176.094 -0.209 0.000 1.084 225 V CA 1.738 63.877 62.300 -0.269 0.000 1.103 225 V CB -0.848 30.702 31.823 -0.456 0.000 0.688 225 V HN 0.666 nan 8.190 nan 0.000 0.480 226 F N 1.151 121.215 119.950 0.189 0.000 2.382 226 F HA 0.534 4.953 4.527 -0.179 0.000 0.331 226 F C 0.768 176.808 175.800 0.399 0.000 1.121 226 F CA -0.051 58.138 58.000 0.315 0.000 1.183 226 F CB -0.016 39.265 39.000 0.468 0.000 1.207 226 F HN 0.079 nan 8.300 nan 0.000 0.555 227 E N 2.204 122.694 120.200 0.483 0.000 2.290 227 E HA 0.212 4.454 4.350 -0.179 0.000 0.277 227 E C 0.105 176.809 176.600 0.172 0.000 1.035 227 E CA -0.888 55.682 56.400 0.284 0.000 0.873 227 E CB 0.278 30.058 29.700 0.133 0.000 1.029 227 E HN 0.657 nan 8.360 nan 0.000 0.419 228 R N 3.149 123.658 120.500 0.015 0.000 2.538 228 R HA 0.090 4.322 4.340 -0.179 0.000 0.282 228 R C -2.183 173.775 176.300 -0.570 0.000 1.009 228 R CA -1.037 54.659 56.100 -0.674 0.000 1.063 228 R CB 0.121 30.176 30.300 -0.408 0.000 0.945 228 R HN 0.350 nan 8.270 nan 0.000 0.414 229 P HA 0.081 nan 4.420 nan 0.000 0.271 229 P C -1.320 175.756 177.300 -0.373 0.000 1.220 229 P CA -0.016 62.758 63.100 -0.544 0.000 0.768 229 P CB 0.630 31.873 31.700 -0.761 0.000 0.848 230 N N 2.824 121.360 118.700 -0.274 0.000 2.706 230 N HA 0.220 4.853 4.740 -0.179 0.000 0.240 230 N C -0.188 175.216 175.510 -0.176 0.000 1.039 230 N CA -0.280 52.651 53.050 -0.199 0.000 0.888 230 N CB 1.336 39.715 38.487 -0.180 0.000 1.128 230 N HN 0.173 nan 8.380 nan 0.000 0.512 231 V N -0.755 119.108 119.914 -0.084 0.000 2.967 231 V HA 0.307 4.319 4.120 -0.179 0.000 0.364 231 V C 0.647 176.796 176.094 0.092 0.000 1.373 231 V CA -0.253 62.095 62.300 0.080 0.000 1.193 231 V CB 0.568 32.677 31.823 0.477 0.000 1.236 231 V HN 0.108 nan 8.190 nan 0.000 0.582 232 Q N 1.226 120.972 119.800 -0.090 0.000 2.373 232 Q HA 0.378 4.610 4.340 -0.179 0.000 0.210 232 Q C 0.410 176.384 176.000 -0.043 0.000 0.913 232 Q CA 0.920 56.741 55.803 0.029 0.000 0.911 232 Q CB 0.497 29.243 28.738 0.012 0.000 1.040 232 Q HN 0.661 nan 8.270 nan 0.000 0.521 233 K N 0.314 120.483 120.400 -0.386 0.000 2.604 233 K HA 0.335 4.547 4.320 -0.179 0.000 0.247 233 K C -1.633 174.598 176.600 -0.616 0.000 0.956 233 K CA -0.378 55.584 56.287 -0.541 0.000 0.896 233 K CB 1.324 33.180 32.500 -1.073 0.000 1.131 233 K HN -0.067 nan 8.250 nan 0.000 0.440 234 Y N 0.481 120.836 120.300 0.091 0.000 2.409 234 Y HA 0.314 4.758 4.550 -0.177 0.000 0.339 234 Y C 0.046 176.322 175.900 0.626 0.000 1.033 234 Y CA -0.933 57.356 58.100 0.314 0.000 1.094 234 Y CB 1.609 40.175 38.460 0.177 0.000 1.210 234 Y HN 0.502 nan 8.280 nan 0.000 0.456 235 C N 5.762 125.506 119.300 0.740 0.000 2.273 235 C HA 0.739 5.092 4.460 -0.179 0.000 0.328 235 C C -0.908 174.196 174.990 0.190 0.000 1.275 235 C CA -0.847 58.411 59.018 0.399 0.000 1.704 235 C CB -1.623 26.236 27.740 0.197 0.000 2.326 235 C HN 0.685 nan 8.230 nan 0.000 0.517 236 L N 7.275 128.539 121.223 0.067 0.000 2.296 236 L HA 0.627 4.859 4.340 -0.179 0.000 0.286 236 L C 0.104 176.954 176.870 -0.034 0.000 1.023 236 L CA 0.188 55.041 54.840 0.021 0.000 0.812 236 L CB 1.399 43.473 42.059 0.025 0.000 1.223 236 L HN 0.615 nan 8.230 nan 0.000 0.421 237 M N 2.836 122.436 119.600 -0.000 0.000 2.022 237 M HA 0.413 4.785 4.480 -0.179 0.000 0.298 237 M C -0.926 175.529 176.300 0.258 0.000 0.909 237 M CA -0.090 55.257 55.300 0.078 0.000 0.914 237 M CB 1.629 34.281 32.600 0.086 0.000 1.486 237 M HN 0.455 nan 8.290 nan 0.000 0.415 238 S N 1.979 117.829 115.700 0.250 0.000 2.478 238 S HA 0.574 4.936 4.470 -0.179 0.000 0.312 238 S C -0.048 174.707 174.600 0.258 0.000 1.094 238 S CA -0.769 57.569 58.200 0.230 0.000 1.081 238 S CB 2.026 65.272 63.200 0.077 0.000 1.007 238 S HN 0.427 nan 8.310 nan 0.000 0.475 239 V N 3.291 123.344 119.914 0.232 0.000 3.003 239 V HA 0.285 4.297 4.120 -0.179 0.000 0.305 239 V C 1.085 177.184 176.094 0.008 0.000 1.078 239 V CA -0.627 61.692 62.300 0.032 0.000 1.083 239 V CB 0.705 32.546 31.823 0.029 0.000 1.039 239 V HN 0.829 nan 8.190 nan 0.000 0.481 240 R N 2.282 122.742 120.500 -0.066 0.000 2.566 240 R HA -0.061 4.171 4.340 -0.179 0.000 0.273 240 R C 0.238 176.541 176.300 0.005 0.000 0.981 240 R CA 0.679 56.758 56.100 -0.036 0.000 1.091 240 R CB -0.195 30.062 30.300 -0.070 0.000 0.924 240 R HN 0.895 nan 8.270 nan 0.000 0.411 241 D N 0.784 121.200 120.400 0.027 0.000 3.076 241 D HA -0.160 4.372 4.640 -0.179 0.000 0.218 241 D C -0.756 175.600 176.300 0.092 0.000 1.156 241 D CA 1.219 55.251 54.000 0.053 0.000 0.921 241 D CB -1.186 39.633 40.800 0.032 0.000 1.113 241 D HN 0.437 nan 8.370 nan 0.000 0.418 242 S N -0.392 115.365 115.700 0.094 0.000 2.562 242 S HA 0.315 4.678 4.470 -0.179 0.000 0.281 242 S C -0.311 174.391 174.600 0.169 0.000 1.333 242 S CA -0.095 58.173 58.200 0.114 0.000 1.052 242 S CB 0.828 64.076 63.200 0.080 0.000 0.884 242 S HN 0.313 nan 8.310 nan 0.000 0.506 243 Y N 1.776 122.087 120.300 0.019 0.000 2.396 243 Y HA 0.356 4.794 4.550 -0.187 0.000 0.332 243 Y C -0.720 175.187 175.900 0.012 0.000 1.034 243 Y CA -0.544 57.568 58.100 0.019 0.000 1.057 243 Y CB 1.313 39.802 38.460 0.048 0.000 1.220 243 Y HN 0.544 nan 8.280 nan 0.000 0.440 244 T N 5.687 119.884 114.554 -0.596 0.000 2.779 244 T HA 0.201 4.443 4.350 -0.179 0.000 0.280 244 T C -0.777 173.428 174.700 -0.825 0.000 0.987 244 T CA -0.579 61.226 62.100 -0.491 0.000 0.966 244 T CB 1.020 69.731 68.868 -0.261 0.000 0.933 244 T HN 0.566 nan 8.240 nan 0.000 0.442 245 D N 0.948 121.076 120.400 -0.453 0.000 2.371 245 D HA 0.197 4.729 4.640 -0.179 0.000 0.242 245 D C -0.103 176.168 176.300 -0.049 0.000 1.218 245 D CA -0.828 53.047 54.000 -0.208 0.000 0.945 245 D CB 0.400 41.388 40.800 0.313 0.000 1.137 245 D HN 0.346 nan 8.370 nan 0.000 0.464 246 F N 1.990 121.989 119.950 0.082 0.000 2.612 246 F HA 0.078 4.493 4.527 -0.187 0.000 0.389 246 F C 1.085 177.008 175.800 0.206 0.000 1.055 246 F CA 0.807 58.776 58.000 -0.052 0.000 1.232 246 F CB 0.072 38.866 39.000 -0.344 0.000 1.044 246 F HN 0.243 nan 8.300 nan 0.000 0.560 247 H N 2.262 121.361 119.070 0.048 0.000 3.008 247 H HA 0.611 5.056 4.556 -0.184 0.000 0.354 247 H C -1.457 173.713 175.328 -0.264 0.000 1.252 247 H CA -1.227 54.851 56.048 0.049 0.000 1.117 247 H CB 1.249 31.005 29.762 -0.010 0.000 1.857 247 H HN 0.462 nan 8.280 nan 0.000 0.547 248 I N 1.769 122.300 120.570 -0.066 0.000 2.412 248 I HA 0.101 4.163 4.170 -0.179 0.000 0.296 248 I C -0.260 175.975 176.117 0.198 0.000 0.987 248 I CA -0.695 60.565 61.300 -0.066 0.000 1.180 248 I CB 1.452 39.359 38.000 -0.155 0.000 1.340 248 I HN 0.434 nan 8.210 nan 0.000 0.455 249 D N 5.649 126.191 120.400 0.236 0.000 2.399 249 D HA 0.101 4.634 4.640 -0.179 0.000 0.241 249 D C -0.183 176.140 176.300 0.039 0.000 1.133 249 D CA 0.068 54.181 54.000 0.188 0.000 0.890 249 D CB 0.506 41.333 40.800 0.044 0.000 1.201 249 D HN 0.218 nan 8.370 nan 0.000 0.432 250 F N -0.800 119.248 119.950 0.165 0.000 2.629 250 F HA 0.260 4.677 4.527 -0.183 0.000 0.369 250 F C 1.575 177.486 175.800 0.184 0.000 1.125 250 F CA -0.425 57.674 58.000 0.166 0.000 1.330 250 F CB -0.195 38.914 39.000 0.182 0.000 1.071 250 F HN 0.474 nan 8.300 nan 0.000 0.595 251 G N 1.241 110.208 108.800 0.277 0.000 2.187 251 G HA2 0.049 3.901 3.960 -0.179 0.000 0.261 251 G HA3 0.049 3.901 3.960 -0.179 0.000 0.261 251 G C 1.083 175.877 174.900 -0.177 0.000 1.000 251 G CA 0.540 45.664 45.100 0.040 0.000 0.718 251 G HN 2.551 nan 8.290 nan 0.000 0.519 252 G N -1.287 107.442 108.800 -0.118 0.000 2.225 252 G HA2 0.026 3.879 3.960 -0.179 0.000 0.267 252 G HA3 0.026 3.879 3.960 -0.179 0.000 0.267 252 G C 0.804 175.565 174.900 -0.232 0.000 1.024 252 G CA 1.431 46.446 45.100 -0.143 0.000 0.784 252 G HN 2.406 nan 8.290 nan 0.000 0.507 253 T N -1.234 113.148 114.554 -0.287 0.000 2.900 253 T HA 0.570 4.813 4.350 -0.179 0.000 0.307 253 T C 0.775 175.247 174.700 -0.379 0.000 1.065 253 T CA 0.335 62.208 62.100 -0.377 0.000 1.105 253 T CB 1.642 70.272 68.868 -0.396 0.000 0.979 253 T HN 0.463 nan 8.240 nan 0.000 0.544 254 S N 0.277 115.645 115.700 -0.554 0.000 2.693 254 S HA 0.692 5.054 4.470 -0.179 0.000 0.276 254 S C -0.368 173.982 174.600 -0.417 0.000 1.192 254 S CA -0.852 57.023 58.200 -0.542 0.000 0.994 254 S CB 1.542 64.337 63.200 -0.675 0.000 1.012 254 S HN 0.827 nan 8.310 nan 0.000 0.550 255 V N 2.361 122.219 119.914 -0.094 0.000 2.971 255 V HA 0.732 4.744 4.120 -0.179 0.000 0.309 255 V C -1.912 174.225 176.094 0.073 0.000 1.130 255 V CA -0.757 61.510 62.300 -0.054 0.000 0.964 255 V CB 1.875 33.503 31.823 -0.325 0.000 1.029 255 V HN 0.965 nan 8.190 nan 0.000 0.427 256 W N 4.794 125.967 121.300 -0.212 0.000 2.761 256 W HA 0.765 5.319 4.660 -0.177 0.000 0.340 256 W C -2.547 173.617 176.519 -0.592 0.000 1.072 256 W CA -1.162 55.890 57.345 -0.488 0.000 1.215 256 W CB 1.246 30.394 29.460 -0.520 0.000 1.420 256 W HN 0.514 nan 8.180 nan 0.000 0.519 257 Y N 1.643 121.864 120.300 -0.131 0.000 2.386 257 Y HA 0.252 4.693 4.550 -0.181 0.000 0.334 257 Y C -0.722 175.254 175.900 0.126 0.000 1.002 257 Y CA -0.978 57.066 58.100 -0.093 0.000 1.068 257 Y CB 1.843 40.247 38.460 -0.093 0.000 1.203 257 Y HN 0.595 nan 8.280 nan 0.000 0.443 258 H N 1.977 121.263 119.070 0.361 0.000 2.511 258 H HA 0.675 5.124 4.556 -0.179 0.000 0.328 258 H C -1.420 174.051 175.328 0.239 0.000 1.044 258 H CA -0.669 55.566 56.048 0.312 0.000 1.212 258 H CB 1.090 31.104 29.762 0.420 0.000 1.428 258 H HN 0.460 nan 8.280 nan 0.000 0.483 259 V N 7.814 127.576 119.914 -0.254 0.000 2.368 259 V HA -0.013 4.000 4.120 -0.179 0.000 0.266 259 V C 0.941 176.923 176.094 -0.187 0.000 1.045 259 V CA -0.209 62.004 62.300 -0.145 0.000 0.899 259 V CB 0.746 32.517 31.823 -0.086 0.000 1.006 259 V HN 0.760 nan 8.190 nan 0.000 0.470 260 L N 5.770 126.999 121.223 0.011 0.000 2.127 260 L HA 0.333 4.566 4.340 -0.179 0.000 0.203 260 L C 1.132 178.049 176.870 0.079 0.000 1.080 260 L CA 1.728 56.644 54.840 0.126 0.000 0.768 260 L CB -0.392 41.795 42.059 0.213 0.000 0.924 260 L HN 0.645 nan 8.230 nan 0.000 0.444 261 K N -1.086 119.340 120.400 0.044 0.000 2.468 261 K HA 0.701 4.913 4.320 -0.179 0.000 0.252 261 K C 0.239 176.855 176.600 0.028 0.000 0.932 261 K CA -0.284 56.032 56.287 0.048 0.000 0.794 261 K CB 0.599 33.143 32.500 0.073 0.000 1.241 261 K HN 0.739 nan 8.250 nan 0.000 0.428 262 G N 0.152 108.966 108.800 0.024 0.000 2.488 262 G HA2 -0.018 3.835 3.960 -0.179 0.000 0.237 262 G HA3 -0.018 3.835 3.960 -0.179 0.000 0.237 262 G C -0.256 174.646 174.900 0.004 0.000 1.209 262 G CA 0.332 45.441 45.100 0.015 0.000 0.929 262 G HN 1.362 nan 8.290 nan 0.000 0.578 263 E N -0.325 119.875 120.200 0.000 0.000 2.372 263 E HA 0.633 4.876 4.350 -0.179 0.000 0.279 263 E C -1.139 175.450 176.600 -0.019 0.000 0.946 263 E CA -0.789 55.609 56.400 -0.004 0.000 0.769 263 E CB 1.409 31.109 29.700 0.001 0.000 1.230 263 E HN 0.546 nan 8.360 nan 0.000 0.442 264 K N 2.981 123.373 120.400 -0.015 0.000 2.371 264 K HA 0.547 4.759 4.320 -0.179 0.000 0.251 264 K C -0.984 175.578 176.600 -0.064 0.000 0.934 264 K CA -0.716 55.523 56.287 -0.081 0.000 0.798 264 K CB 1.771 34.205 32.500 -0.110 0.000 1.204 264 K HN 0.408 nan 8.250 nan 0.000 0.427 265 I N 3.182 123.625 120.570 -0.212 0.000 2.382 265 I HA 0.306 4.368 4.170 -0.179 0.000 0.286 265 I C -0.916 174.837 176.117 -0.606 0.000 1.002 265 I CA -0.692 60.433 61.300 -0.292 0.000 1.135 265 I CB 0.724 38.554 38.000 -0.284 0.000 1.288 265 I HN 0.338 nan 8.210 nan 0.000 0.448 266 F N 5.533 125.191 119.950 -0.487 0.000 2.404 266 F HA 0.411 4.830 4.527 -0.179 0.000 0.339 266 F C -0.322 175.123 175.800 -0.591 0.000 1.105 266 F CA -0.405 57.345 58.000 -0.417 0.000 1.087 266 F CB 0.784 39.670 39.000 -0.189 0.000 1.143 266 F HN 0.238 nan 8.300 nan 0.000 0.491 267 Y N 3.921 124.281 120.300 0.101 0.000 2.342 267 Y HA 0.584 5.028 4.550 -0.178 0.000 0.338 267 Y C -0.542 175.559 175.900 0.336 0.000 0.965 267 Y CA -0.830 57.331 58.100 0.102 0.000 1.159 267 Y CB 0.812 39.324 38.460 0.086 0.000 1.157 267 Y HN 0.310 nan 8.280 nan 0.000 0.486 268 L N 5.418 126.932 121.223 0.484 0.000 2.333 268 L HA 0.640 4.872 4.340 -0.179 0.000 0.280 268 L C -0.740 176.501 176.870 0.618 0.000 1.004 268 L CA -0.513 54.676 54.840 0.582 0.000 0.820 268 L CB 1.748 44.123 42.059 0.526 0.000 1.247 268 L HN 0.544 nan 8.230 nan 0.000 0.416 269 I N 3.062 123.910 120.570 0.463 0.000 2.466 269 I HA 0.390 4.452 4.170 -0.179 0.000 0.289 269 I C 0.020 175.974 176.117 -0.271 0.000 1.026 269 I CA -0.581 60.805 61.300 0.144 0.000 1.078 269 I CB 1.948 39.969 38.000 0.034 0.000 1.249 269 I HN 0.580 nan 8.210 nan 0.000 0.429 270 R N 7.998 128.140 120.500 -0.597 0.000 2.537 270 R HA 0.196 4.429 4.340 -0.179 0.000 0.280 270 R C -2.042 173.799 176.300 -0.765 0.000 1.058 270 R CA -1.057 54.245 56.100 -1.331 0.000 1.057 270 R CB 0.718 30.565 30.300 -0.756 0.000 0.973 270 R HN 0.253 nan 8.270 nan 0.000 0.438 271 P HA 0.054 nan 4.420 nan 0.000 0.218 271 P C -0.402 176.741 177.300 -0.263 0.000 1.793 271 P CA -0.255 62.589 63.100 -0.426 0.000 0.941 271 P CB -0.081 31.386 31.700 -0.388 0.000 1.919 272 T N -1.830 112.592 114.554 -0.220 0.000 2.795 272 T HA 0.064 4.306 4.350 -0.179 0.000 0.314 272 T C 1.449 176.105 174.700 -0.073 0.000 1.069 272 T CA -0.176 61.851 62.100 -0.122 0.000 1.071 272 T CB 0.410 69.220 68.868 -0.097 0.000 0.988 272 T HN -0.073 nan 8.240 nan 0.000 0.543 273 N N 1.095 119.771 118.700 -0.041 0.000 2.094 273 N HA -0.109 4.524 4.740 -0.179 0.000 0.191 273 N C 2.225 177.735 175.510 0.000 0.000 1.023 273 N CA 1.687 54.729 53.050 -0.013 0.000 0.857 273 N CB -1.092 37.392 38.487 -0.004 0.000 1.013 273 N HN 0.834 nan 8.380 nan 0.000 0.426 274 A N 1.189 124.004 122.820 -0.009 0.000 1.865 274 A HA -0.155 4.057 4.320 -0.179 0.000 0.217 274 A C 2.038 179.634 177.584 0.020 0.000 1.191 274 A CA 1.614 53.651 52.037 -0.001 0.000 0.623 274 A CB -0.610 18.378 19.000 -0.020 0.000 0.826 274 A HN 0.261 nan 8.150 nan 0.000 0.444 275 N N 0.105 118.804 118.700 -0.002 0.000 2.166 275 N HA -0.077 4.555 4.740 -0.179 0.000 0.186 275 N C 1.643 177.242 175.510 0.149 0.000 1.019 275 N CA 1.257 54.336 53.050 0.047 0.000 0.856 275 N CB -0.525 37.936 38.487 -0.043 0.000 0.993 275 N HN 0.515 nan 8.380 nan 0.000 0.426 276 L N 0.432 121.696 121.223 0.069 0.000 2.046 276 L HA -0.134 4.098 4.340 -0.179 0.000 0.208 276 L C 2.136 179.107 176.870 0.167 0.000 1.077 276 L CA 1.087 55.992 54.840 0.108 0.000 0.747 276 L CB -0.757 41.323 42.059 0.035 0.000 0.896 276 L HN 0.158 nan 8.230 nan 0.000 0.432 277 T N 0.337 114.960 114.554 0.116 0.000 2.674 277 T HA -0.172 4.070 4.350 -0.179 0.000 0.265 277 T C 1.974 176.763 174.700 0.148 0.000 1.039 277 T CA 1.281 63.444 62.100 0.104 0.000 1.150 277 T CB -0.312 68.595 68.868 0.065 0.000 0.864 277 T HN 0.172 nan 8.240 nan 0.000 0.427 278 L N -0.082 121.256 121.223 0.191 0.000 2.079 278 L HA -0.081 4.151 4.340 -0.179 0.000 0.210 278 L C 2.277 179.417 176.870 0.450 0.000 1.081 278 L CA 1.377 56.388 54.840 0.284 0.000 0.752 278 L CB -0.570 41.627 42.059 0.230 0.000 0.896 278 L HN 0.204 nan 8.230 nan 0.000 0.433 279 F N 0.855 120.939 119.950 0.223 0.000 2.113 279 F HA -0.227 4.218 4.527 -0.137 0.000 0.297 279 F C 2.561 178.385 175.800 0.041 0.000 1.103 279 F CA 1.932 59.853 58.000 -0.133 0.000 1.248 279 F CB -0.170 38.663 39.000 -0.279 0.000 0.999 279 F HN 0.059 nan 8.300 nan 0.000 0.475 280 E N -0.651 119.564 120.200 0.024 0.000 2.077 280 E HA -0.283 3.960 4.350 -0.179 0.000 0.193 280 E C 2.476 179.017 176.600 -0.097 0.000 0.989 280 E CA 1.477 57.824 56.400 -0.088 0.000 0.800 280 E CB -0.550 29.169 29.700 0.031 0.000 0.746 280 E HN 0.557 nan 8.360 nan 0.000 0.452 281 C N 0.106 119.413 119.300 0.012 0.000 2.413 281 C HA -0.161 4.191 4.460 -0.179 0.000 0.277 281 C C 2.398 177.406 174.990 0.030 0.000 1.228 281 C CA 1.301 60.339 59.018 0.033 0.000 1.731 281 C CB -1.569 26.227 27.740 0.093 0.000 2.042 281 C HN 0.836 nan 8.230 nan 0.000 0.468 282 W N 0.916 122.145 121.300 -0.117 0.000 2.363 282 W HA -0.062 4.580 4.660 -0.031 0.000 0.296 282 W C 2.711 179.067 176.519 -0.272 0.000 1.212 282 W CA 1.875 59.140 57.345 -0.134 0.000 1.260 282 W CB -0.579 28.845 29.460 -0.060 0.000 1.131 282 W HN 0.302 nan 8.180 nan 0.000 0.530 283 S N -0.427 114.986 115.700 -0.478 0.000 2.387 283 S HA -0.140 4.222 4.470 -0.179 0.000 0.226 283 S C 1.857 176.163 174.600 -0.489 0.000 1.026 283 S CA 1.537 59.305 58.200 -0.720 0.000 0.972 283 S CB -0.637 62.094 63.200 -0.781 0.000 0.814 283 S HN 0.341 nan 8.310 nan 0.000 0.477 284 S N 0.048 115.554 115.700 -0.322 0.000 2.605 284 S HA 0.283 4.645 4.470 -0.179 0.000 0.217 284 S C 0.553 175.037 174.600 -0.193 0.000 0.958 284 S CA -0.343 57.726 58.200 -0.219 0.000 0.919 284 S CB 0.090 63.203 63.200 -0.144 0.000 0.780 284 S HN 0.252 nan 8.310 nan 0.000 0.507 285 S N 1.496 117.050 115.700 -0.243 0.000 2.592 285 S HA 0.612 4.974 4.470 -0.179 0.000 0.271 285 S C 0.440 174.923 174.600 -0.195 0.000 1.326 285 S CA -0.088 58.000 58.200 -0.187 0.000 1.024 285 S CB 0.499 63.593 63.200 -0.177 0.000 0.921 285 S HN 0.731 nan 8.310 nan 0.000 0.527 286 S N 1.994 117.618 115.700 -0.127 0.000 2.565 286 S HA 0.485 4.847 4.470 -0.179 0.000 0.276 286 S C 0.993 175.533 174.600 -0.101 0.000 1.326 286 S CA 0.182 58.318 58.200 -0.107 0.000 1.045 286 S CB -0.775 62.384 63.200 -0.069 0.000 0.918 286 S HN 1.981 nan 8.310 nan 0.000 0.505 287 N N 0.167 118.811 118.700 -0.093 0.000 2.735 287 N HA -0.214 4.418 4.740 -0.179 0.000 0.248 287 N C 1.157 176.609 175.510 -0.095 0.000 1.083 287 N CA 1.688 54.698 53.050 -0.067 0.000 0.703 287 N CB -2.342 36.130 38.487 -0.025 0.000 1.005 287 N HN 1.015 nan 8.380 nan 0.000 0.550 288 Q N 0.455 120.122 119.800 -0.223 0.000 2.135 288 Q HA -0.236 3.996 4.340 -0.179 0.000 0.204 288 Q C 1.184 177.050 176.000 -0.224 0.000 0.981 288 Q CA 2.191 57.722 55.803 -0.454 0.000 0.856 288 Q CB -0.291 27.978 28.738 -0.781 0.000 0.902 288 Q HN 1.013 nan 8.270 nan 0.000 0.425 289 N N -0.130 118.519 118.700 -0.085 0.000 2.375 289 N HA 0.033 4.666 4.740 -0.179 0.000 0.220 289 N C 0.593 176.189 175.510 0.143 0.000 1.170 289 N CA 0.916 54.022 53.050 0.092 0.000 0.833 289 N CB 0.182 38.705 38.487 0.060 0.000 1.069 289 N HN 0.506 nan 8.380 nan 0.000 0.479 290 E N -0.006 120.280 120.200 0.143 0.000 2.465 290 E HA 0.277 4.520 4.350 -0.179 0.000 0.209 290 E C 0.379 177.107 176.600 0.214 0.000 0.951 290 E CA 0.143 56.629 56.400 0.144 0.000 0.997 290 E CB -0.063 29.688 29.700 0.085 0.000 1.025 290 E HN 0.441 nan 8.360 nan 0.000 0.500 291 M N 0.112 119.903 119.600 0.318 0.000 2.205 291 M HA 0.539 4.912 4.480 -0.179 0.000 0.344 291 M C -0.838 175.779 176.300 0.528 0.000 1.085 291 M CA -0.999 54.534 55.300 0.389 0.000 1.001 291 M CB 1.813 34.658 32.600 0.408 0.000 1.626 291 M HN 0.212 nan 8.290 nan 0.000 0.442 292 F N 3.012 123.109 119.950 0.245 0.000 2.434 292 F HA 0.173 4.593 4.527 -0.178 0.000 0.358 292 F C 0.620 176.449 175.800 0.048 0.000 1.136 292 F CA -0.432 57.706 58.000 0.230 0.000 1.157 292 F CB 0.389 39.474 39.000 0.142 0.000 1.167 292 F HN 0.593 nan 8.300 nan 0.000 0.539 293 F N 4.699 124.178 119.950 -0.784 0.000 2.250 293 F HA -0.025 4.390 4.527 -0.186 0.000 0.301 293 F C 2.067 177.232 175.800 -1.059 0.000 1.077 293 F CA 1.854 59.135 58.000 -1.198 0.000 1.348 293 F CB -0.537 37.300 39.000 -1.937 0.000 1.040 293 F HN 0.538 nan 8.300 nan 0.000 0.509 294 G N -0.554 107.456 108.800 -1.316 0.000 2.535 294 G HA2 -0.234 3.618 3.960 -0.179 0.000 0.218 294 G HA3 -0.234 3.618 3.960 -0.179 0.000 0.218 294 G C 1.270 176.050 174.900 -0.200 0.000 1.122 294 G CA 0.936 45.675 45.100 -0.602 0.000 0.769 294 G HN 0.315 nan 8.290 nan 0.000 0.549 295 D N 0.142 120.477 120.400 -0.108 0.000 2.234 295 D HA -0.022 4.511 4.640 -0.179 0.000 0.205 295 D C 2.482 178.649 176.300 -0.222 0.000 0.962 295 D CA 0.581 54.535 54.000 -0.075 0.000 0.855 295 D CB -0.047 40.771 40.800 0.030 0.000 0.951 295 D HN 0.359 nan 8.370 nan 0.000 0.500 296 Q N 0.232 119.778 119.800 -0.423 0.000 2.432 296 Q HA 0.038 4.270 4.340 -0.179 0.000 0.205 296 Q C 0.602 176.342 176.000 -0.434 0.000 0.945 296 Q CA 0.213 55.764 55.803 -0.419 0.000 0.924 296 Q CB 0.796 29.221 28.738 -0.521 0.000 1.016 296 Q HN 0.209 nan 8.270 nan 0.000 0.503 297 V N -3.079 116.530 119.914 -0.509 0.000 2.881 297 V HA 0.251 4.263 4.120 -0.179 0.000 0.316 297 V C 0.536 176.480 176.094 -0.250 0.000 1.070 297 V CA -0.722 61.334 62.300 -0.406 0.000 0.976 297 V CB 1.755 33.268 31.823 -0.515 0.000 1.038 297 V HN -0.105 nan 8.190 nan 0.000 0.446 298 D N 2.183 122.472 120.400 -0.186 0.000 2.127 298 D HA -0.031 4.501 4.640 -0.179 0.000 0.190 298 D C 0.827 177.040 176.300 -0.145 0.000 1.000 298 D CA 2.859 56.781 54.000 -0.131 0.000 0.839 298 D CB 0.037 40.780 40.800 -0.094 0.000 0.955 298 D HN 1.069 nan 8.370 nan 0.000 0.446 299 K N -1.332 118.953 120.400 -0.192 0.000 2.468 299 K HA 0.644 4.857 4.320 -0.179 0.000 0.252 299 K C -1.417 174.954 176.600 -0.382 0.000 0.932 299 K CA -0.511 55.595 56.287 -0.302 0.000 0.794 299 K CB 1.298 33.594 32.500 -0.339 0.000 1.241 299 K HN 0.246 nan 8.250 nan 0.000 0.428 300 C N 3.293 122.400 119.300 -0.321 0.000 2.364 300 C HA 0.862 5.214 4.460 -0.179 0.000 0.324 300 C C -1.214 173.747 174.990 -0.048 0.000 1.234 300 C CA -0.948 58.019 59.018 -0.085 0.000 1.417 300 C CB -0.945 26.943 27.740 0.246 0.000 2.101 300 C HN 0.771 nan 8.230 nan 0.000 0.466 301 Y N 3.903 124.381 120.300 0.297 0.000 2.387 301 Y HA 0.558 5.000 4.550 -0.179 0.000 0.330 301 Y C 0.367 176.308 175.900 0.068 0.000 1.133 301 Y CA -0.492 57.740 58.100 0.220 0.000 1.152 301 Y CB 0.998 39.583 38.460 0.208 0.000 1.215 301 Y HN 0.641 nan 8.280 nan 0.000 0.466 302 K N 1.420 121.888 120.400 0.113 0.000 2.292 302 K HA 0.743 4.955 4.320 -0.179 0.000 0.257 302 K C -1.693 174.894 176.600 -0.021 0.000 0.940 302 K CA -0.581 55.624 56.287 -0.137 0.000 0.811 302 K CB 1.687 33.984 32.500 -0.338 0.000 1.120 302 K HN 0.731 nan 8.250 nan 0.000 0.428 303 C N 3.269 122.526 119.300 -0.071 0.000 2.383 303 C HA 0.446 4.799 4.460 -0.179 0.000 0.330 303 C C -0.269 174.716 174.990 -0.009 0.000 1.168 303 C CA -0.396 58.613 59.018 -0.015 0.000 1.374 303 C CB 0.597 28.328 27.740 -0.016 0.000 2.014 303 C HN 0.962 nan 8.230 nan 0.000 0.439 304 S N 4.105 119.803 115.700 -0.004 0.000 2.545 304 S HA 0.650 5.013 4.470 -0.179 0.000 0.275 304 S C -0.512 174.107 174.600 0.032 0.000 1.299 304 S CA -0.246 57.962 58.200 0.012 0.000 1.048 304 S CB 0.624 63.831 63.200 0.011 0.000 0.938 304 S HN 0.758 nan 8.310 nan 0.000 0.496 305 V N 6.425 126.374 119.914 0.058 0.000 2.349 305 V HA 0.425 4.438 4.120 -0.179 0.000 0.284 305 V C 0.128 176.231 176.094 0.015 0.000 1.014 305 V CA -0.748 61.575 62.300 0.037 0.000 0.826 305 V CB 0.998 32.862 31.823 0.067 0.000 1.009 305 V HN 0.869 nan 8.190 nan 0.000 0.431 306 K N 2.116 122.514 120.400 -0.004 0.000 2.240 306 K HA 0.534 4.746 4.320 -0.179 0.000 0.237 306 K C -0.025 176.552 176.600 -0.037 0.000 1.027 306 K CA -0.953 55.328 56.287 -0.010 0.000 0.937 306 K CB 1.031 33.533 32.500 0.002 0.000 1.171 306 K HN 0.567 nan 8.250 nan 0.000 0.479 307 Q N 0.003 119.789 119.800 -0.023 0.000 2.308 307 Q HA -0.025 4.207 4.340 -0.179 0.000 0.313 307 Q C 0.747 176.724 176.000 -0.038 0.000 1.075 307 Q CA 1.498 57.284 55.803 -0.028 0.000 0.995 307 Q CB 0.102 28.848 28.738 0.014 0.000 1.107 307 Q HN 0.890 nan 8.270 nan 0.000 0.380 308 G N 2.159 110.895 108.800 -0.106 0.000 2.179 308 G HA2 -0.302 3.551 3.960 -0.179 0.000 0.260 308 G HA3 -0.302 3.551 3.960 -0.179 0.000 0.260 308 G C -0.036 174.861 174.900 -0.006 0.000 0.977 308 G CA 0.038 45.137 45.100 -0.001 0.000 0.641 308 G HN 0.565 nan 8.290 nan 0.000 0.533 309 Q N 0.218 119.940 119.800 -0.131 0.000 2.227 309 Q HA 0.626 4.859 4.340 -0.179 0.000 0.245 309 Q C -0.598 175.382 176.000 -0.033 0.000 0.926 309 Q CA 0.020 55.805 55.803 -0.030 0.000 0.895 309 Q CB 1.448 30.176 28.738 -0.017 0.000 1.230 309 Q HN 0.201 nan 8.270 nan 0.000 0.450 310 T N 1.953 116.561 114.554 0.090 0.000 2.881 310 T HA 0.418 4.660 4.350 -0.179 0.000 0.291 310 T C -1.298 173.396 174.700 -0.009 0.000 0.990 310 T CA -0.598 61.562 62.100 0.100 0.000 0.976 310 T CB 0.840 69.831 68.868 0.205 0.000 0.970 310 T HN 0.297 nan 8.240 nan 0.000 0.438 311 L N 3.885 125.032 121.223 -0.127 0.000 2.307 311 L HA 0.743 4.975 4.340 -0.179 0.000 0.284 311 L C -1.647 175.052 176.870 -0.284 0.000 1.023 311 L CA -0.634 54.109 54.840 -0.161 0.000 0.810 311 L CB 0.456 42.327 42.059 -0.313 0.000 1.231 311 L HN 0.566 nan 8.230 nan 0.000 0.423 312 F N 5.925 125.881 119.950 0.011 0.000 2.426 312 F HA 0.530 4.949 4.527 -0.180 0.000 0.348 312 F C -0.019 175.794 175.800 0.021 0.000 1.124 312 F CA -0.508 57.564 58.000 0.121 0.000 1.008 312 F CB 1.166 40.280 39.000 0.190 0.000 1.139 312 F HN 0.232 nan 8.300 nan 0.000 0.452 313 I N 5.684 126.286 120.570 0.055 0.000 2.339 313 I HA 0.347 4.409 4.170 -0.179 0.000 0.290 313 I C -2.300 173.643 176.117 -0.290 0.000 0.994 313 I CA -2.186 58.981 61.300 -0.221 0.000 1.191 313 I CB 1.543 39.344 38.000 -0.331 0.000 1.343 313 I HN 0.289 nan 8.210 nan 0.000 0.458 314 P HA 0.139 nan 4.420 nan 0.000 0.276 314 P C -0.537 176.554 177.300 -0.348 0.000 1.261 314 P CA -0.484 62.028 63.100 -0.981 0.000 0.800 314 P CB 0.224 31.227 31.700 -1.162 0.000 1.066 315 T N 0.973 115.337 114.554 -0.318 0.000 2.765 315 T HA 0.207 4.450 4.350 -0.179 0.000 0.275 315 T C 1.458 176.155 174.700 -0.006 0.000 1.007 315 T CA 1.659 63.659 62.100 -0.167 0.000 1.175 315 T CB -1.127 67.621 68.868 -0.200 0.000 0.993 315 T HN 0.872 nan 8.240 nan 0.000 0.510 316 G N 2.673 111.459 108.800 -0.024 0.000 2.253 316 G HA2 -0.248 3.604 3.960 -0.179 0.000 0.251 316 G HA3 -0.248 3.604 3.960 -0.179 0.000 0.251 316 G C 0.103 174.967 174.900 -0.061 0.000 0.998 316 G CA -0.309 44.757 45.100 -0.057 0.000 0.621 316 G HN 0.729 nan 8.290 nan 0.000 0.524 317 W N 1.416 122.642 121.300 -0.122 0.000 2.417 317 W HA 0.503 5.057 4.660 -0.178 0.000 0.332 317 W C 1.090 177.607 176.519 -0.004 0.000 1.413 317 W CA -0.058 57.248 57.345 -0.065 0.000 1.299 317 W CB 0.088 29.504 29.460 -0.073 0.000 1.304 317 W HN 0.188 nan 8.180 nan 0.000 0.565 318 I N 6.732 127.319 120.570 0.028 0.000 2.416 318 I HA 0.085 4.147 4.170 -0.179 0.000 0.288 318 I C 0.513 176.766 176.117 0.226 0.000 1.051 318 I CA -0.122 61.115 61.300 -0.104 0.000 1.375 318 I CB 0.237 38.041 38.000 -0.327 0.000 1.407 318 I HN 0.359 nan 8.210 nan 0.000 0.516 319 H N 5.027 124.087 119.070 -0.018 0.000 2.894 319 H HA 0.837 5.288 4.556 -0.174 0.000 0.367 319 H C -1.588 173.592 175.328 -0.247 0.000 1.144 319 H CA -1.227 54.843 56.048 0.037 0.000 1.180 319 H CB 1.296 31.111 29.762 0.089 0.000 1.758 319 H HN 0.586 nan 8.280 nan 0.000 0.541 320 A N 2.052 124.679 122.820 -0.322 0.000 2.350 320 A HA 0.707 4.919 4.320 -0.179 0.000 0.318 320 A C -0.878 176.561 177.584 -0.243 0.000 1.132 320 A CA -0.709 50.978 52.037 -0.583 0.000 0.811 320 A CB 1.718 19.936 19.000 -1.303 0.000 1.313 320 A HN 0.451 nan 8.150 nan 0.000 0.454 321 V N 1.203 120.894 119.914 -0.373 0.000 2.623 321 V HA 0.481 4.493 4.120 -0.179 0.000 0.304 321 V C -1.003 174.995 176.094 -0.159 0.000 1.054 321 V CA -0.386 61.647 62.300 -0.446 0.000 0.882 321 V CB 1.259 32.650 31.823 -0.720 0.000 1.002 321 V HN 0.857 nan 8.190 nan 0.000 0.424 322 L N 3.958 125.200 121.223 0.032 0.000 2.317 322 L HA 0.796 5.028 4.340 -0.179 0.000 0.281 322 L C 0.205 177.073 176.870 -0.005 0.000 1.024 322 L CA 0.497 55.454 54.840 0.195 0.000 0.810 322 L CB 2.245 44.551 42.059 0.413 0.000 1.240 322 L HN 0.716 nan 8.230 nan 0.000 0.427 323 T N 6.769 121.337 114.554 0.023 0.000 2.947 323 T HA 0.350 4.592 4.350 -0.179 0.000 0.337 323 T C -2.044 172.668 174.700 0.020 0.000 1.139 323 T CA -0.801 61.294 62.100 -0.009 0.000 0.992 323 T CB 0.983 69.845 68.868 -0.010 0.000 1.043 323 T HN 0.551 nan 8.240 nan 0.000 0.498 324 P HA 0.078 nan 4.420 nan 0.000 0.227 324 P C 0.105 177.406 177.300 0.002 0.000 1.161 324 P CA 0.364 63.477 63.100 0.022 0.000 0.788 324 P CB 0.506 32.224 31.700 0.030 0.000 0.822 325 V N 0.599 120.510 119.914 -0.006 0.000 2.841 325 V HA 0.205 4.218 4.120 -0.179 0.000 0.310 325 V C -0.598 175.484 176.094 -0.021 0.000 1.090 325 V CA -0.970 61.317 62.300 -0.020 0.000 0.930 325 V CB 1.929 33.744 31.823 -0.013 0.000 1.014 325 V HN -0.197 nan 8.190 nan 0.000 0.425 326 D N 1.986 122.352 120.400 -0.055 0.000 2.752 326 D HA -0.009 4.523 4.640 -0.179 0.000 0.225 326 D C -0.151 176.180 176.300 0.052 0.000 1.104 326 D CA 0.690 54.663 54.000 -0.046 0.000 0.832 326 D CB 0.363 41.050 40.800 -0.187 0.000 1.161 326 D HN 0.666 nan 8.370 nan 0.000 0.505 327 C N 3.704 123.072 119.300 0.114 0.000 2.634 327 C HA 0.760 5.112 4.460 -0.179 0.000 0.313 327 C C -1.207 173.832 174.990 0.081 0.000 1.198 327 C CA -0.801 58.262 59.018 0.076 0.000 1.605 327 C CB 0.834 28.587 27.740 0.023 0.000 2.196 327 C HN 0.565 nan 8.230 nan 0.000 0.486 328 L N 5.178 126.408 121.223 0.011 0.000 2.409 328 L HA 0.908 5.140 4.340 -0.179 0.000 0.272 328 L C -0.365 176.421 176.870 -0.141 0.000 0.980 328 L CA 0.105 54.897 54.840 -0.079 0.000 0.826 328 L CB 1.416 43.430 42.059 -0.076 0.000 1.268 328 L HN 1.030 nan 8.230 nan 0.000 0.407 329 A N 3.926 126.614 122.820 -0.219 0.000 2.556 329 A HA 0.865 5.077 4.320 -0.179 0.000 0.294 329 A C -1.716 175.711 177.584 -0.262 0.000 1.091 329 A CA -0.469 51.475 52.037 -0.156 0.000 0.704 329 A CB 1.049 20.049 19.000 -0.001 0.000 1.300 329 A HN 0.569 nan 8.150 nan 0.000 0.406 330 F N -0.095 120.010 119.950 0.258 0.000 2.546 330 F HA 0.757 5.177 4.527 -0.179 0.000 0.320 330 F C 0.865 176.621 175.800 -0.074 0.000 1.076 330 F CA 0.101 58.244 58.000 0.238 0.000 0.928 330 F CB 2.962 42.189 39.000 0.379 0.000 1.189 330 F HN 0.951 nan 8.300 nan 0.000 0.465 331 G N -0.064 108.583 108.800 -0.255 0.000 2.600 331 G HA2 0.653 4.505 3.960 -0.179 0.000 0.293 331 G HA3 0.653 4.505 3.960 -0.179 0.000 0.293 331 G C -1.555 172.677 174.900 -1.114 0.000 1.408 331 G CA -0.432 43.858 45.100 -1.351 0.000 0.782 331 G HN 0.981 nan 8.290 nan 0.000 0.482 332 G N -0.900 107.114 108.800 -1.310 0.000 2.601 332 G HA2 0.570 4.422 3.960 -0.179 0.000 0.291 332 G HA3 0.570 4.422 3.960 -0.179 0.000 0.291 332 G C -1.818 173.088 174.900 0.011 0.000 1.456 332 G CA -0.775 44.187 45.100 -0.230 0.000 0.804 332 G HN 0.613 nan 8.290 nan 0.000 0.499 333 N N -0.483 118.407 118.700 0.317 0.000 2.269 333 N HA 0.777 5.409 4.740 -0.179 0.000 0.304 333 N C -1.392 174.408 175.510 0.484 0.000 1.072 333 N CA -0.422 52.797 53.050 0.283 0.000 0.802 333 N CB 2.601 41.137 38.487 0.083 0.000 1.348 333 N HN 0.595 nan 8.380 nan 0.000 0.484 334 F N -0.805 119.246 119.950 0.168 0.000 2.654 334 F HA 0.590 5.010 4.527 -0.178 0.000 0.308 334 F C -1.822 173.998 175.800 0.032 0.000 1.108 334 F CA -1.138 56.970 58.000 0.181 0.000 0.957 334 F CB 1.017 40.149 39.000 0.220 0.000 1.309 334 F HN 0.110 nan 8.300 nan 0.000 0.446 335 L N 2.468 123.669 121.223 -0.037 0.000 2.334 335 L HA 0.769 5.001 4.340 -0.179 0.000 0.270 335 L C -0.615 175.901 176.870 -0.591 0.000 1.018 335 L CA -0.818 53.690 54.840 -0.554 0.000 0.811 335 L CB 1.974 43.627 42.059 -0.677 0.000 1.271 335 L HN 1.018 nan 8.230 nan 0.000 0.443 336 H N -2.392 116.069 119.070 -1.014 0.000 2.918 336 H HA 0.365 4.814 4.556 -0.179 0.000 0.303 336 H C -0.642 174.377 175.328 -0.515 0.000 1.380 336 H CA -0.855 54.796 56.048 -0.662 0.000 1.134 336 H CB 1.024 30.765 29.762 -0.036 0.000 1.842 336 H HN 0.232 nan 8.280 nan 0.000 0.533 337 S N 0.036 115.901 115.700 0.275 0.000 2.556 337 S HA 0.061 4.423 4.470 -0.179 0.000 0.216 337 S C 1.168 176.006 174.600 0.397 0.000 0.970 337 S CA -0.088 58.389 58.200 0.462 0.000 0.912 337 S CB -0.060 63.519 63.200 0.632 0.000 0.790 337 S HN 0.410 nan 8.310 nan 0.000 0.504 338 L N 1.757 123.194 121.223 0.356 0.000 2.156 338 L HA 0.231 4.463 4.340 -0.179 0.000 0.208 338 L C 0.999 177.954 176.870 0.142 0.000 1.095 338 L CA 1.267 56.159 54.840 0.087 0.000 0.770 338 L CB -0.439 41.663 42.059 0.072 0.000 0.914 338 L HN 0.237 nan 8.230 nan 0.000 0.439 339 N N -0.782 117.997 118.700 0.133 0.000 2.716 339 N HA 0.166 4.798 4.740 -0.179 0.000 0.245 339 N C 0.920 176.443 175.510 0.022 0.000 1.495 339 N CA 0.080 53.181 53.050 0.085 0.000 0.759 339 N CB 0.671 39.187 38.487 0.049 0.000 1.261 339 N HN 0.029 nan 8.380 nan 0.000 0.515 340 I N 0.372 121.000 120.570 0.098 0.000 2.286 340 I HA -0.226 3.836 4.170 -0.179 0.000 0.248 340 I C 2.314 178.471 176.117 0.067 0.000 1.115 340 I CA 1.105 62.453 61.300 0.079 0.000 1.392 340 I CB 0.130 38.241 38.000 0.185 0.000 1.065 340 I HN 0.480 nan 8.210 nan 0.000 0.418 341 E N 0.673 120.930 120.200 0.096 0.000 2.058 341 E HA -0.315 3.927 4.350 -0.179 0.000 0.194 341 E C 2.211 178.844 176.600 0.055 0.000 0.997 341 E CA 1.656 58.099 56.400 0.073 0.000 0.801 341 E CB -0.058 29.724 29.700 0.137 0.000 0.746 341 E HN 0.230 nan 8.360 nan 0.000 0.450 342 M N 0.921 120.544 119.600 0.039 0.000 2.149 342 M HA -0.204 4.168 4.480 -0.179 0.000 0.261 342 M C 1.928 178.217 176.300 -0.019 0.000 1.064 342 M CA 1.723 57.021 55.300 -0.002 0.000 1.102 342 M CB -0.135 32.449 32.600 -0.026 0.000 1.369 342 M HN 0.087 nan 8.290 nan 0.000 0.408 343 Q N -0.590 119.188 119.800 -0.037 0.000 2.050 343 Q HA -0.167 4.065 4.340 -0.179 0.000 0.202 343 Q C 2.077 178.150 176.000 0.122 0.000 0.980 343 Q CA 1.877 57.669 55.803 -0.017 0.000 0.840 343 Q CB -0.331 28.360 28.738 -0.078 0.000 0.898 343 Q HN 0.516 nan 8.270 nan 0.000 0.424 344 L N 0.424 121.764 121.223 0.195 0.000 2.046 344 L HA -0.216 4.016 4.340 -0.179 0.000 0.208 344 L C 2.306 179.287 176.870 0.185 0.000 1.077 344 L CA 1.256 56.260 54.840 0.275 0.000 0.747 344 L CB -0.354 41.819 42.059 0.190 0.000 0.896 344 L HN 0.120 nan 8.230 nan 0.000 0.432 345 K N 0.134 120.591 120.400 0.095 0.000 2.063 345 K HA -0.166 4.046 4.320 -0.179 0.000 0.208 345 K C 2.272 178.899 176.600 0.045 0.000 1.048 345 K CA 1.454 57.778 56.287 0.061 0.000 0.928 345 K CB -0.316 32.203 32.500 0.031 0.000 0.713 345 K HN 0.298 nan 8.250 nan 0.000 0.442 346 A N 0.624 123.457 122.820 0.021 0.000 1.902 346 A HA -0.214 3.998 4.320 -0.179 0.000 0.217 346 A C 2.076 179.659 177.584 -0.001 0.000 1.181 346 A CA 1.396 53.432 52.037 -0.001 0.000 0.623 346 A CB -0.784 18.194 19.000 -0.037 0.000 0.818 346 A HN 0.441 nan 8.150 nan 0.000 0.443 347 Y N 0.792 120.979 120.300 -0.188 0.000 2.181 347 Y HA -0.108 4.337 4.550 -0.175 0.000 0.288 347 Y C 2.659 178.507 175.900 -0.086 0.000 1.146 347 Y CA 2.592 60.514 58.100 -0.297 0.000 1.164 347 Y CB -0.674 37.335 38.460 -0.752 0.000 0.982 347 Y HN 0.430 nan 8.280 nan 0.000 0.515 348 E N 0.475 120.647 120.200 -0.047 0.000 2.268 348 E HA -0.104 4.139 4.350 -0.179 0.000 0.195 348 E C 1.977 178.538 176.600 -0.064 0.000 0.995 348 E CA 1.520 57.885 56.400 -0.057 0.000 0.836 348 E CB -0.985 28.765 29.700 0.084 0.000 0.763 348 E HN 0.726 nan 8.360 nan 0.000 0.491 349 I N 0.049 120.600 120.570 -0.031 0.000 2.277 349 I HA -0.130 3.933 4.170 -0.179 0.000 0.243 349 I C 2.754 178.863 176.117 -0.014 0.000 1.094 349 I CA 1.411 62.719 61.300 0.013 0.000 1.393 349 I CB 0.017 38.069 38.000 0.087 0.000 1.078 349 I HN 0.372 nan 8.210 nan 0.000 0.417 350 E N 1.531 121.703 120.200 -0.046 0.000 2.160 350 E HA -0.297 3.945 4.350 -0.179 0.000 0.195 350 E C 2.334 178.855 176.600 -0.132 0.000 0.991 350 E CA 1.857 58.220 56.400 -0.061 0.000 0.810 350 E CB 0.085 29.745 29.700 -0.066 0.000 0.742 350 E HN 0.445 nan 8.360 nan 0.000 0.466 351 K N 1.032 121.299 120.400 -0.222 0.000 2.076 351 K HA -0.036 4.176 4.320 -0.179 0.000 0.204 351 K C 2.000 178.543 176.600 -0.095 0.000 1.051 351 K CA 1.237 57.404 56.287 -0.200 0.000 0.949 351 K CB -0.573 31.769 32.500 -0.264 0.000 0.726 351 K HN 0.091 nan 8.250 nan 0.000 0.443 352 R N -0.164 120.296 120.500 -0.067 0.000 2.189 352 R HA 0.159 4.391 4.340 -0.179 0.000 0.218 352 R C 2.094 178.367 176.300 -0.045 0.000 1.074 352 R CA 0.902 56.979 56.100 -0.037 0.000 0.991 352 R CB -0.449 29.841 30.300 -0.018 0.000 0.883 352 R HN 0.376 nan 8.270 nan 0.000 0.457 353 L N -1.358 119.833 121.223 -0.053 0.000 2.157 353 L HA 0.139 4.372 4.340 -0.179 0.000 0.201 353 L C 0.988 177.823 176.870 -0.058 0.000 1.221 353 L CA 0.316 55.118 54.840 -0.064 0.000 0.915 353 L CB -0.242 41.777 42.059 -0.066 0.000 1.013 353 L HN -0.019 nan 8.230 nan 0.000 0.522 360 R N 0.123 120.611 120.500 -0.019 0.000 2.744 360 R HA 0.715 4.947 4.340 -0.179 0.000 0.279 360 R C -0.538 175.892 176.300 0.215 0.000 0.977 360 R CA -0.393 55.811 56.100 0.174 0.000 0.906 360 R CB 0.376 30.777 30.300 0.169 0.000 1.197 360 R HN 1.185 nan 8.270 nan 0.000 0.463 361 F N 5.411 125.600 119.950 0.400 0.000 2.519 361 F HA 0.318 4.736 4.527 -0.181 0.000 0.375 361 F C -1.548 174.428 175.800 0.293 0.000 1.084 361 F CA -1.753 56.529 58.000 0.469 0.000 1.147 361 F CB 1.118 40.465 39.000 0.578 0.000 1.088 361 F HN 0.434 nan 8.300 nan 0.000 0.555 362 P HA -0.000 nan 4.420 nan 0.000 0.271 362 P C -0.695 176.694 177.300 0.149 0.000 1.220 362 P CA 0.079 63.206 63.100 0.045 0.000 0.768 362 P CB 0.622 32.264 31.700 -0.098 0.000 0.848 363 N N 0.760 119.604 118.700 0.240 0.000 2.735 363 N HA -0.238 4.394 4.740 -0.179 0.000 0.248 363 N C 0.565 176.310 175.510 0.392 0.000 1.083 363 N CA 0.485 53.686 53.050 0.252 0.000 0.703 363 N CB -1.825 36.808 38.487 0.244 0.000 1.005 363 N HN 0.495 nan 8.380 nan 0.000 0.550 364 F N 1.304 121.459 119.950 0.342 0.000 2.091 364 F HA -0.228 4.194 4.527 -0.174 0.000 0.299 364 F C 2.143 177.930 175.800 -0.023 0.000 1.103 364 F CA 2.123 60.227 58.000 0.174 0.000 1.228 364 F CB 0.042 38.967 39.000 -0.125 0.000 0.984 364 F HN 0.178 nan 8.300 nan 0.000 0.477 365 E N -0.646 119.511 120.200 -0.072 0.000 2.106 365 E HA -0.161 4.081 4.350 -0.179 0.000 0.192 365 E C 2.091 178.691 176.600 -0.001 0.000 0.984 365 E CA 1.657 57.899 56.400 -0.264 0.000 0.806 365 E CB -0.359 29.056 29.700 -0.475 0.000 0.750 365 E HN 0.429 nan 8.360 nan 0.000 0.458 366 T N 1.704 116.274 114.554 0.027 0.000 2.652 366 T HA -0.202 4.040 4.350 -0.179 0.000 0.267 366 T C 1.967 176.682 174.700 0.024 0.000 1.039 366 T CA 1.202 63.257 62.100 -0.076 0.000 1.153 366 T CB -0.271 68.390 68.868 -0.345 0.000 0.863 366 T HN 0.078 nan 8.240 nan 0.000 0.428 367 I N 0.824 121.553 120.570 0.266 0.000 2.286 367 I HA -0.115 3.947 4.170 -0.179 0.000 0.248 367 I C 2.383 178.491 176.117 -0.015 0.000 1.115 367 I CA 0.678 62.185 61.300 0.345 0.000 1.392 367 I CB -0.592 37.738 38.000 0.549 0.000 1.065 367 I HN 0.298 nan 8.210 nan 0.000 0.418 368 C N -0.140 119.063 119.300 -0.162 0.000 2.413 368 C HA -0.225 4.127 4.460 -0.179 0.000 0.276 368 C C 2.498 177.508 174.990 0.034 0.000 1.236 368 C CA 1.068 59.964 59.018 -0.203 0.000 1.735 368 C CB -1.808 25.861 27.740 -0.119 0.000 2.031 368 C HN 0.722 nan 8.230 nan 0.000 0.474 369 W N -0.590 120.751 121.300 0.068 0.000 2.335 369 W HA -0.164 4.388 4.660 -0.179 0.000 0.311 369 W C 2.502 178.910 176.519 -0.184 0.000 1.213 369 W CA 1.328 58.566 57.345 -0.178 0.000 1.274 369 W CB -0.820 28.394 29.460 -0.409 0.000 1.148 369 W HN 0.396 nan 8.180 nan 0.000 0.498 370 Y N -0.655 119.699 120.300 0.090 0.000 2.181 370 Y HA -0.252 4.190 4.550 -0.180 0.000 0.288 370 Y C 2.358 178.201 175.900 -0.097 0.000 1.146 370 Y CA 0.957 59.036 58.100 -0.034 0.000 1.164 370 Y CB -0.934 37.461 38.460 -0.108 0.000 0.982 370 Y HN -0.276 nan 8.280 nan 0.000 0.515 371 V N -0.293 119.556 119.914 -0.108 0.000 2.407 371 V HA -0.268 3.744 4.120 -0.179 0.000 0.248 371 V C 2.494 178.537 176.094 -0.085 0.000 1.055 371 V CA 1.871 63.958 62.300 -0.355 0.000 1.049 371 V CB -1.359 29.774 31.823 -1.150 0.000 0.662 371 V HN 0.601 nan 8.190 nan 0.000 0.455 372 G N 0.113 108.964 108.800 0.085 0.000 2.459 372 G HA2 -0.351 3.501 3.960 -0.179 0.000 0.217 372 G HA3 -0.351 3.501 3.960 -0.179 0.000 0.217 372 G C 1.808 176.811 174.900 0.172 0.000 1.183 372 G CA 1.436 46.692 45.100 0.260 0.000 0.776 372 G HN 0.444 nan 8.290 nan 0.000 0.552 373 K N 0.185 120.675 120.400 0.150 0.000 2.044 373 K HA -0.237 3.976 4.320 -0.179 0.000 0.210 373 K C 2.382 179.030 176.600 0.080 0.000 1.049 373 K CA 2.104 58.458 56.287 0.111 0.000 0.927 373 K CB -0.988 31.583 32.500 0.119 0.000 0.713 373 K HN 0.724 nan 8.250 nan 0.000 0.443 374 H N -0.291 118.770 119.070 -0.015 0.000 2.353 374 H HA 0.105 4.553 4.556 -0.180 0.000 0.300 374 H C 2.040 177.306 175.328 -0.102 0.000 1.090 374 H CA 2.407 58.422 56.048 -0.056 0.000 1.327 374 H CB -0.238 29.475 29.762 -0.081 0.000 1.383 374 H HN 0.379 nan 8.280 nan 0.000 0.508 375 I N -0.231 120.251 120.570 -0.147 0.000 2.226 375 I HA -0.218 3.844 4.170 -0.179 0.000 0.245 375 I C 2.308 178.181 176.117 -0.408 0.000 1.100 375 I CA 0.961 62.046 61.300 -0.358 0.000 1.374 375 I CB -0.227 37.624 38.000 -0.248 0.000 1.057 375 I HN 0.323 nan 8.210 nan 0.000 0.413 376 L N 1.637 122.802 121.223 -0.098 0.000 2.042 376 L HA -0.252 3.980 4.340 -0.179 0.000 0.210 376 L C 2.316 179.184 176.870 -0.002 0.000 1.076 376 L CA 2.769 57.645 54.840 0.060 0.000 0.749 376 L CB -1.366 40.755 42.059 0.102 0.000 0.893 376 L HN 0.370 nan 8.230 nan 0.000 0.432 377 D N -0.347 119.997 120.400 -0.093 0.000 2.144 377 D HA -0.183 4.350 4.640 -0.179 0.000 0.199 377 D C 1.947 178.155 176.300 -0.154 0.000 0.984 377 D CA 1.765 55.702 54.000 -0.106 0.000 0.834 377 D CB -0.511 40.216 40.800 -0.122 0.000 0.955 377 D HN 0.354 nan 8.370 nan 0.000 0.465 378 I N 0.190 120.574 120.570 -0.311 0.000 2.179 378 I HA -0.105 3.958 4.170 -0.179 0.000 0.242 378 I C 2.433 178.471 176.117 -0.132 0.000 1.088 378 I CA 0.949 62.066 61.300 -0.305 0.000 1.357 378 I CB -1.370 36.348 38.000 -0.470 0.000 1.051 378 I HN 0.161 nan 8.210 nan 0.000 0.409 379 F N 1.381 121.285 119.950 -0.076 0.000 2.095 379 F HA -0.165 4.254 4.527 -0.180 0.000 0.298 379 F C 2.784 178.561 175.800 -0.038 0.000 1.104 379 F CA 1.198 59.169 58.000 -0.048 0.000 1.232 379 F CB -1.092 37.887 39.000 -0.034 0.000 0.987 379 F HN 0.068 nan 8.300 nan 0.000 0.475 380 R N -0.158 120.434 120.500 0.154 0.000 2.083 380 R HA -0.134 4.098 4.340 -0.179 0.000 0.237 380 R C 2.555 178.879 176.300 0.040 0.000 1.137 380 R CA 1.367 57.513 56.100 0.076 0.000 0.951 380 R CB -1.298 29.030 30.300 0.045 0.000 0.851 380 R HN 0.415 nan 8.270 nan 0.000 0.434 381 G N 0.893 109.702 108.800 0.015 0.000 2.422 381 G HA2 -0.213 3.639 3.960 -0.179 0.000 0.218 381 G HA3 -0.213 3.639 3.960 -0.179 0.000 0.218 381 G C 1.471 176.374 174.900 0.005 0.000 1.146 381 G CA 0.386 45.485 45.100 -0.002 0.000 0.769 381 G HN 0.140 nan 8.290 nan 0.000 0.547 382 L N -0.391 120.845 121.223 0.022 0.000 2.072 382 L HA 0.066 4.298 4.340 -0.179 0.000 0.205 382 L C 2.896 179.775 176.870 0.016 0.000 1.079 382 L CA 1.040 55.891 54.840 0.018 0.000 0.752 382 L CB -0.310 41.779 42.059 0.051 0.000 0.906 382 L HN 0.173 nan 8.230 nan 0.000 0.436 383 R N 0.537 121.059 120.500 0.038 0.000 2.066 383 R HA -0.176 4.056 4.340 -0.179 0.000 0.232 383 R C 2.074 178.381 176.300 0.012 0.000 1.131 383 R CA 1.604 57.718 56.100 0.025 0.000 0.955 383 R CB -0.095 30.222 30.300 0.028 0.000 0.851 383 R HN 0.370 nan 8.270 nan 0.000 0.432 384 E N -0.051 120.157 120.200 0.012 0.000 2.153 384 E HA -0.129 4.113 4.350 -0.179 0.000 0.194 384 E C 1.235 177.833 176.600 -0.002 0.000 0.988 384 E CA 0.685 57.088 56.400 0.005 0.000 0.811 384 E CB -0.023 29.681 29.700 0.006 0.000 0.746 384 E HN 0.377 nan 8.360 nan 0.000 0.466 385 N N 0.091 118.787 118.700 -0.008 0.000 2.461 385 N HA -0.047 4.585 4.740 -0.179 0.000 0.188 385 N C 0.446 175.939 175.510 -0.029 0.000 1.134 385 N CA 0.843 53.882 53.050 -0.018 0.000 0.878 385 N CB 0.329 38.802 38.487 -0.023 0.000 0.972 385 N HN 0.115 nan 8.380 nan 0.000 0.456 386 R N -1.006 119.480 120.500 -0.022 0.000 3.525 386 R HA -0.210 4.023 4.340 -0.179 0.000 0.276 386 R C 0.386 176.639 176.300 -0.078 0.000 1.116 386 R CA 1.820 57.904 56.100 -0.027 0.000 0.745 386 R CB -3.092 27.199 30.300 -0.015 0.000 1.185 386 R HN 0.686 nan 8.270 nan 0.000 0.454 387 R N 1.188 121.623 120.500 -0.108 0.000 2.832 387 R HA 0.766 4.999 4.340 -0.179 0.000 0.271 387 R C 0.122 176.305 176.300 -0.194 0.000 0.996 387 R CA -0.066 55.877 56.100 -0.261 0.000 0.977 387 R CB 0.540 30.717 30.300 -0.204 0.000 1.168 387 R HN 1.094 nan 8.270 nan 0.000 0.482 388 H N 1.252 120.331 119.070 0.014 0.000 2.463 388 H HA 0.533 4.982 4.556 -0.180 0.000 0.332 388 H C -2.267 173.079 175.328 0.029 0.000 1.127 388 H CA -2.293 53.763 56.048 0.014 0.000 1.238 388 H CB 1.540 31.300 29.762 -0.003 0.000 1.478 388 H HN 0.580 nan 8.280 nan 0.000 0.499 389 P HA 0.154 nan 4.420 nan 0.000 0.272 389 P C -0.082 177.260 177.300 0.071 0.000 1.223 389 P CA -0.524 62.656 63.100 0.133 0.000 0.784 389 P CB 0.627 32.513 31.700 0.310 0.000 0.923 390 A N 1.453 124.246 122.820 -0.046 0.000 2.483 390 A HA 0.101 4.313 4.320 -0.179 0.000 0.238 390 A C 1.869 179.356 177.584 -0.161 0.000 1.070 390 A CA 0.452 52.426 52.037 -0.104 0.000 0.770 390 A CB -0.327 18.564 19.000 -0.181 0.000 1.008 390 A HN 0.627 nan 8.150 nan 0.000 0.497 391 S N 0.776 116.459 115.700 -0.029 0.000 2.383 391 S HA -0.240 4.122 4.470 -0.179 0.000 0.229 391 S C 1.764 176.397 174.600 0.056 0.000 1.030 391 S CA 2.322 60.537 58.200 0.024 0.000 1.002 391 S CB -0.766 62.468 63.200 0.056 0.000 0.829 391 S HN 1.062 nan 8.310 nan 0.000 0.467 392 Y N 0.252 120.615 120.300 0.104 0.000 2.352 392 Y HA 0.181 4.623 4.550 -0.180 0.000 0.292 392 Y C 2.093 178.102 175.900 0.183 0.000 1.136 392 Y CA 0.715 58.887 58.100 0.120 0.000 1.227 392 Y CB -0.547 37.968 38.460 0.092 0.000 0.991 392 Y HN 0.229 nan 8.280 nan 0.000 0.545 393 L N 0.175 121.136 121.223 -0.437 0.000 2.131 393 L HA -0.071 4.161 4.340 -0.179 0.000 0.206 393 L C 2.262 179.246 176.870 0.189 0.000 1.087 393 L CA 1.069 55.810 54.840 -0.165 0.000 0.767 393 L CB -0.462 41.373 42.059 -0.374 0.000 0.917 393 L HN 0.334 nan 8.230 nan 0.000 0.441 394 V N -0.634 119.391 119.914 0.185 0.000 2.295 394 V HA -0.331 3.682 4.120 -0.179 0.000 0.246 394 V C 2.430 178.613 176.094 0.148 0.000 1.049 394 V CA 2.131 64.539 62.300 0.180 0.000 1.024 394 V CB -0.963 30.884 31.823 0.040 0.000 0.648 394 V HN 0.545 nan 8.190 nan 0.000 0.447 395 H N 0.593 119.703 119.070 0.067 0.000 2.353 395 H HA -0.074 4.374 4.556 -0.180 0.000 0.300 395 H C 2.231 177.600 175.328 0.068 0.000 1.090 395 H CA 1.885 57.968 56.048 0.057 0.000 1.327 395 H CB -0.463 29.341 29.762 0.070 0.000 1.383 395 H HN 0.379 nan 8.280 nan 0.000 0.508 396 G N -0.838 108.104 108.800 0.237 0.000 2.402 396 G HA2 -0.214 3.638 3.960 -0.179 0.000 0.216 396 G HA3 -0.214 3.638 3.960 -0.179 0.000 0.216 396 G C 1.949 176.888 174.900 0.064 0.000 1.162 396 G CA 0.536 45.740 45.100 0.175 0.000 0.777 396 G HN 0.558 nan 8.290 nan 0.000 0.539 397 G N 0.560 109.432 108.800 0.121 0.000 2.422 397 G HA2 -0.157 3.696 3.960 -0.179 0.000 0.218 397 G HA3 -0.157 3.696 3.960 -0.179 0.000 0.218 397 G C 1.801 176.688 174.900 -0.022 0.000 1.146 397 G CA 1.141 46.308 45.100 0.112 0.000 0.769 397 G HN 0.464 nan 8.290 nan 0.000 0.547 398 K N 0.420 120.787 120.400 -0.055 0.000 2.026 398 K HA 0.019 4.231 4.320 -0.179 0.000 0.208 398 K C 2.974 179.445 176.600 -0.215 0.000 1.048 398 K CA 1.112 57.313 56.287 -0.143 0.000 0.929 398 K CB -0.240 32.150 32.500 -0.183 0.000 0.713 398 K HN 0.258 nan 8.250 nan 0.000 0.439 399 A N 1.368 124.043 122.820 -0.242 0.000 1.933 399 A HA -0.139 4.073 4.320 -0.179 0.000 0.218 399 A C 2.091 179.473 177.584 -0.337 0.000 1.175 399 A CA 1.111 52.998 52.037 -0.250 0.000 0.628 399 A CB -0.578 18.314 19.000 -0.179 0.000 0.814 399 A HN 0.217 nan 8.150 nan 0.000 0.444 400 L N -0.525 120.470 121.223 -0.380 0.000 2.046 400 L HA -0.199 4.033 4.340 -0.179 0.000 0.208 400 L C 2.396 178.637 176.870 -1.049 0.000 1.077 400 L CA 1.899 56.305 54.840 -0.724 0.000 0.747 400 L CB -0.476 41.213 42.059 -0.617 0.000 0.896 400 L HN 0.439 nan 8.230 nan 0.000 0.432 401 N N -0.019 118.332 118.700 -0.581 0.000 2.244 401 N HA -0.155 4.477 4.740 -0.179 0.000 0.183 401 N C 1.867 177.196 175.510 -0.301 0.000 1.016 401 N CA 0.954 53.792 53.050 -0.352 0.000 0.866 401 N CB -0.118 38.307 38.487 -0.102 0.000 0.980 401 N HN 0.236 nan 8.380 nan 0.000 0.430 402 L N -0.307 120.724 121.223 -0.319 0.000 2.046 402 L HA -0.139 4.094 4.340 -0.179 0.000 0.208 402 L C 2.260 178.891 176.870 -0.398 0.000 1.077 402 L CA 1.327 56.003 54.840 -0.274 0.000 0.747 402 L CB -0.524 41.401 42.059 -0.224 0.000 0.896 402 L HN 0.181 nan 8.230 nan 0.000 0.432 403 A N -0.307 122.124 122.820 -0.648 0.000 1.898 403 A HA -0.185 4.028 4.320 -0.179 0.000 0.216 403 A C 2.004 178.827 177.584 -1.267 0.000 1.181 403 A CA 1.156 52.547 52.037 -1.076 0.000 0.620 403 A CB -0.626 17.583 19.000 -1.319 0.000 0.819 403 A HN 0.266 nan 8.150 nan 0.000 0.442 404 F N 0.364 119.728 119.950 -0.976 0.000 2.126 404 F HA -0.150 4.270 4.527 -0.180 0.000 0.299 404 F C 2.529 178.215 175.800 -0.190 0.000 1.096 404 F CA 1.296 58.903 58.000 -0.655 0.000 1.255 404 F CB -0.871 37.855 39.000 -0.457 0.000 0.997 404 F HN 0.201 nan 8.300 nan 0.000 0.479 405 R N -0.184 120.317 120.500 0.002 0.000 2.075 405 R HA -0.061 4.172 4.340 -0.179 0.000 0.232 405 R C 2.404 178.717 176.300 0.021 0.000 1.126 405 R CA 1.208 57.332 56.100 0.040 0.000 0.963 405 R CB -0.773 29.526 30.300 -0.002 0.000 0.858 405 R HN 0.247 nan 8.270 nan 0.000 0.435 406 A N 0.604 123.363 122.820 -0.101 0.000 1.933 406 A HA -0.151 4.062 4.320 -0.179 0.000 0.218 406 A C 1.508 179.150 177.584 0.097 0.000 1.175 406 A CA 0.942 52.956 52.037 -0.038 0.000 0.628 406 A CB -0.591 18.342 19.000 -0.111 0.000 0.814 406 A HN 0.381 nan 8.150 nan 0.000 0.444 407 W N 0.474 121.736 121.300 -0.064 0.000 2.519 407 W HA 0.010 4.562 4.660 -0.181 0.000 0.266 407 W C 2.071 178.646 176.519 0.093 0.000 1.253 407 W CA 1.584 58.789 57.345 -0.235 0.000 1.274 407 W CB -1.248 28.097 29.460 -0.192 0.000 1.114 407 W HN 0.546 nan 8.180 nan 0.000 0.596 408 T N -1.639 113.136 114.554 0.369 0.000 3.054 408 T HA 0.173 4.415 4.350 -0.179 0.000 0.255 408 T C 0.862 175.682 174.700 0.199 0.000 1.035 408 T CA -0.515 61.766 62.100 0.301 0.000 0.941 408 T CB -0.018 69.034 68.868 0.306 0.000 1.026 408 T HN 0.062 nan 8.240 nan 0.000 0.533 409 R N 1.403 122.008 120.500 0.176 0.000 2.738 409 R HA 0.347 4.580 4.340 -0.179 0.000 0.268 409 R C 1.453 177.833 176.300 0.134 0.000 1.062 409 R CA -0.564 55.614 56.100 0.130 0.000 1.158 409 R CB 0.856 31.218 30.300 0.104 0.000 1.046 409 R HN 0.099 nan 8.270 nan 0.000 0.493 410 K N 1.322 121.783 120.400 0.101 0.000 2.044 410 K HA -0.271 3.941 4.320 -0.179 0.000 0.210 410 K C 2.290 178.949 176.600 0.099 0.000 1.049 410 K CA 2.351 58.693 56.287 0.090 0.000 0.927 410 K CB -0.385 32.155 32.500 0.067 0.000 0.713 410 K HN 0.769 nan 8.250 nan 0.000 0.443 411 E N 0.013 120.273 120.200 0.099 0.000 2.268 411 E HA -0.045 4.197 4.350 -0.179 0.000 0.195 411 E C 1.607 178.286 176.600 0.131 0.000 0.995 411 E CA 1.279 57.738 56.400 0.098 0.000 0.836 411 E CB -0.412 29.340 29.700 0.086 0.000 0.763 411 E HN 0.625 nan 8.360 nan 0.000 0.491 412 A N -0.711 122.218 122.820 0.183 0.000 2.140 412 A HA 0.435 4.647 4.320 -0.179 0.000 0.209 412 A C 2.109 179.898 177.584 0.341 0.000 1.181 412 A CA 0.663 52.870 52.037 0.282 0.000 0.824 412 A CB 0.020 19.234 19.000 0.357 0.000 0.879 412 A HN 0.393 nan 8.150 nan 0.000 0.480 413 L N 1.201 122.578 121.223 0.256 0.000 2.013 413 L HA -0.095 4.137 4.340 -0.179 0.000 0.212 413 L C -0.719 176.257 176.870 0.176 0.000 1.073 413 L CA 2.690 57.672 54.840 0.237 0.000 0.753 413 L CB -0.968 41.187 42.059 0.161 0.000 0.890 413 L HN 0.213 nan 8.230 nan 0.000 0.432 414 P HA -0.160 nan 4.420 nan 0.000 0.219 414 P C 0.581 177.897 177.300 0.027 0.000 1.146 414 P CA 1.589 64.728 63.100 0.065 0.000 0.808 414 P CB -0.148 31.581 31.700 0.049 0.000 0.779 415 D N -1.933 118.462 120.400 -0.009 0.000 2.347 415 D HA -0.056 4.476 4.640 -0.179 0.000 0.213 415 D C 1.481 177.542 176.300 -0.399 0.000 0.985 415 D CA 0.856 54.735 54.000 -0.203 0.000 0.879 415 D CB -0.123 40.510 40.800 -0.278 0.000 0.919 415 D HN 0.427 nan 8.370 nan 0.000 0.526 416 H N -0.121 119.004 119.070 0.092 0.000 3.457 416 H HA 0.054 4.501 4.556 -0.180 0.000 0.255 416 H C 1.754 177.148 175.328 0.110 0.000 1.082 416 H CA 0.252 56.357 56.048 0.094 0.000 1.189 416 H CB 0.755 30.617 29.762 0.168 0.000 1.511 416 H HN 0.316 nan 8.280 nan 0.000 0.527 417 E N 1.444 121.753 120.200 0.183 0.000 2.118 417 E HA -0.188 4.054 4.350 -0.179 0.000 0.195 417 E C 0.651 177.303 176.600 0.086 0.000 0.992 417 E CA 1.542 58.005 56.400 0.105 0.000 0.804 417 E CB -0.118 29.625 29.700 0.073 0.000 0.741 417 E HN 0.138 nan 8.360 nan 0.000 0.458 418 D N 0.541 121.003 120.400 0.104 0.000 2.309 418 D HA -0.086 4.447 4.640 -0.179 0.000 0.212 418 D C 1.456 177.906 176.300 0.249 0.000 0.968 418 D CA 0.905 54.993 54.000 0.146 0.000 0.882 418 D CB 0.016 40.890 40.800 0.123 0.000 0.918 418 D HN 0.221 nan 8.370 nan 0.000 0.503 419 E N -0.474 119.822 120.200 0.160 0.000 2.452 419 E HA 0.151 4.393 4.350 -0.179 0.000 0.197 419 E C 0.949 177.504 176.600 -0.075 0.000 1.022 419 E CA -0.231 56.200 56.400 0.051 0.000 0.890 419 E CB 0.439 30.172 29.700 0.054 0.000 0.918 419 E HN 0.382 nan 8.360 nan 0.000 0.496 420 I N 2.814 123.340 120.570 -0.074 0.000 2.452 420 I HA 0.196 4.259 4.170 -0.179 0.000 0.287 420 I C -2.359 173.643 176.117 -0.191 0.000 1.079 420 I CA -2.290 58.742 61.300 -0.447 0.000 1.387 420 I CB 0.838 38.457 38.000 -0.635 0.000 1.404 420 I HN -0.003 nan 8.210 nan 0.000 0.522 421 P HA 0.040 nan 4.420 nan 0.000 0.271 421 P C 0.369 177.609 177.300 -0.100 0.000 1.218 421 P CA -0.218 62.877 63.100 -0.007 0.000 0.780 421 P CB 0.643 32.176 31.700 -0.278 0.000 0.901 422 E N 0.893 121.076 120.200 -0.027 0.000 2.265 422 E HA -0.102 4.140 4.350 -0.179 0.000 0.196 422 E C 1.368 177.927 176.600 -0.068 0.000 0.996 422 E CA 1.520 57.880 56.400 -0.066 0.000 0.832 422 E CB -0.723 28.944 29.700 -0.057 0.000 0.756 422 E HN 0.578 nan 8.360 nan 0.000 0.491 423 T N -1.972 112.560 114.554 -0.036 0.000 3.148 423 T HA 0.124 4.367 4.350 -0.179 0.000 0.253 423 T C 0.794 175.461 174.700 -0.054 0.000 1.134 423 T CA -0.119 61.968 62.100 -0.021 0.000 1.051 423 T CB 0.086 68.979 68.868 0.040 0.000 0.959 423 T HN -0.221 nan 8.240 nan 0.000 0.525 424 V N 1.860 121.690 119.914 -0.140 0.000 2.347 424 V HA 0.669 4.682 4.120 -0.179 0.000 0.280 424 V C 0.706 176.666 176.094 -0.222 0.000 1.021 424 V CA -1.082 61.097 62.300 -0.201 0.000 0.847 424 V CB 0.672 32.279 31.823 -0.358 0.000 0.990 424 V HN 0.524 nan 8.190 nan 0.000 0.444 425 R N 2.386 122.799 120.500 -0.145 0.000 2.608 425 R HA 0.328 4.560 4.340 -0.179 0.000 0.277 425 R C 1.137 177.356 176.300 -0.135 0.000 1.341 425 R CA 0.403 56.428 56.100 -0.125 0.000 1.199 425 R CB -0.572 29.689 30.300 -0.066 0.000 1.156 425 R HN 0.858 nan 8.270 nan 0.000 0.558 426 T N 1.486 115.902 114.554 -0.230 0.000 2.594 426 T HA -0.288 3.955 4.350 -0.179 0.000 0.266 426 T C 2.528 177.213 174.700 -0.024 0.000 1.070 426 T CA 2.763 64.732 62.100 -0.218 0.000 1.166 426 T CB -0.254 68.422 68.868 -0.319 0.000 0.862 426 T HN 0.740 nan 8.240 nan 0.000 0.436 427 V N 0.593 120.497 119.914 -0.017 0.000 2.358 427 V HA -0.154 3.859 4.120 -0.179 0.000 0.246 427 V C 2.312 178.423 176.094 0.030 0.000 1.047 427 V CA 2.756 65.070 62.300 0.024 0.000 1.035 427 V CB -1.155 30.676 31.823 0.013 0.000 0.658 427 V HN 0.454 nan 8.190 nan 0.000 0.452 428 Q N -0.718 119.088 119.800 0.009 0.000 2.079 428 Q HA -0.164 4.068 4.340 -0.179 0.000 0.200 428 Q C 2.360 178.383 176.000 0.038 0.000 0.974 428 Q CA 1.889 57.702 55.803 0.017 0.000 0.840 428 Q CB -0.401 28.338 28.738 0.001 0.000 0.898 428 Q HN 0.932 nan 8.270 nan 0.000 0.430 429 L N 0.111 121.359 121.223 0.041 0.000 2.027 429 L HA 0.014 4.246 4.340 -0.179 0.000 0.206 429 L C 2.256 179.207 176.870 0.134 0.000 1.074 429 L CA 1.936 56.824 54.840 0.080 0.000 0.745 429 L CB -0.651 41.445 42.059 0.062 0.000 0.898 429 L HN 0.427 nan 8.230 nan 0.000 0.433 430 I N 0.156 120.815 120.570 0.149 0.000 2.163 430 I HA -0.358 3.705 4.170 -0.179 0.000 0.243 430 I C 2.907 179.090 176.117 0.109 0.000 1.085 430 I CA 2.068 63.472 61.300 0.174 0.000 1.347 430 I CB -0.826 37.276 38.000 0.171 0.000 1.044 430 I HN 0.359 nan 8.210 nan 0.000 0.408 431 K N 0.174 120.621 120.400 0.078 0.000 2.032 431 K HA -0.236 3.976 4.320 -0.179 0.000 0.209 431 K C 1.717 178.347 176.600 0.050 0.000 1.048 431 K CA 2.180 58.498 56.287 0.052 0.000 0.927 431 K CB -1.116 31.407 32.500 0.038 0.000 0.712 431 K HN 0.364 nan 8.250 nan 0.000 0.441 432 D N 0.331 120.767 120.400 0.061 0.000 2.097 432 D HA -0.044 4.489 4.640 -0.179 0.000 0.197 432 D C 2.037 178.385 176.300 0.079 0.000 0.984 432 D CA 0.964 55.001 54.000 0.062 0.000 0.826 432 D CB -0.172 40.668 40.800 0.065 0.000 0.973 432 D HN 0.344 nan 8.370 nan 0.000 0.460 433 L N 0.801 122.093 121.223 0.115 0.000 2.042 433 L HA -0.203 4.029 4.340 -0.179 0.000 0.210 433 L C 2.483 179.387 176.870 0.056 0.000 1.076 433 L CA 1.254 56.180 54.840 0.143 0.000 0.749 433 L CB -0.296 41.879 42.059 0.194 0.000 0.893 433 L HN -0.017 nan 8.230 nan 0.000 0.432 434 A N -0.417 122.426 122.820 0.038 0.000 1.902 434 A HA -0.262 3.950 4.320 -0.179 0.000 0.217 434 A C 2.407 179.972 177.584 -0.032 0.000 1.181 434 A CA 1.798 53.831 52.037 -0.006 0.000 0.623 434 A CB -0.574 18.431 19.000 0.008 0.000 0.818 434 A HN 0.348 nan 8.150 nan 0.000 0.443 435 R N -0.632 119.859 120.500 -0.014 0.000 2.075 435 R HA -0.125 4.108 4.340 -0.179 0.000 0.232 435 R C 1.974 178.238 176.300 -0.059 0.000 1.126 435 R CA 1.444 57.530 56.100 -0.025 0.000 0.963 435 R CB -0.187 30.111 30.300 -0.003 0.000 0.858 435 R HN 0.480 nan 8.270 nan 0.000 0.435 436 E N 0.576 120.735 120.200 -0.068 0.000 2.077 436 E HA -0.199 4.044 4.350 -0.179 0.000 0.193 436 E C 2.045 178.450 176.600 -0.326 0.000 0.989 436 E CA 1.167 57.477 56.400 -0.149 0.000 0.800 436 E CB -0.189 29.464 29.700 -0.078 0.000 0.746 436 E HN 0.440 nan 8.360 nan 0.000 0.452 437 I N 0.634 121.001 120.570 -0.338 0.000 2.252 437 I HA -0.275 3.787 4.170 -0.179 0.000 0.245 437 I C 2.981 178.966 176.117 -0.220 0.000 1.102 437 I CA 1.539 62.614 61.300 -0.374 0.000 1.385 437 I CB -0.337 37.507 38.000 -0.260 0.000 1.064 437 I HN 0.034 nan 8.210 nan 0.000 0.414 438 R N 0.966 121.381 120.500 -0.141 0.000 2.096 438 R HA -0.085 4.147 4.340 -0.179 0.000 0.235 438 R C 1.956 178.206 176.300 -0.084 0.000 1.127 438 R CA 1.471 57.517 56.100 -0.091 0.000 0.968 438 R CB -1.733 28.535 30.300 -0.055 0.000 0.861 438 R HN 0.374 nan 8.270 nan 0.000 0.440 439 L N 0.276 121.444 121.223 -0.093 0.000 2.093 439 L HA -0.116 4.116 4.340 -0.179 0.000 0.208 439 L C 2.544 179.365 176.870 -0.081 0.000 1.085 439 L CA 1.024 55.822 54.840 -0.070 0.000 0.755 439 L CB -0.278 41.746 42.059 -0.059 0.000 0.904 439 L HN 0.221 nan 8.230 nan 0.000 0.435 440 V N -0.496 119.340 119.914 -0.130 0.000 2.453 440 V HA -0.208 3.805 4.120 -0.179 0.000 0.247 440 V C 2.162 178.195 176.094 -0.102 0.000 1.048 440 V CA 1.625 63.854 62.300 -0.118 0.000 1.049 440 V CB -0.319 31.394 31.823 -0.184 0.000 0.672 440 V HN 0.456 nan 8.190 nan 0.000 0.457 441 E N -0.429 119.705 120.200 -0.109 0.000 2.340 441 E HA -0.017 4.225 4.350 -0.179 0.000 0.194 441 E C 0.565 177.106 176.600 -0.098 0.000 0.996 441 E CA -0.020 56.321 56.400 -0.098 0.000 0.869 441 E CB 0.150 29.795 29.700 -0.092 0.000 0.835 441 E HN 0.561 nan 8.360 nan 0.000 0.493 442 D N 1.767 122.118 120.400 -0.082 0.000 2.401 442 D HA -0.058 4.474 4.640 -0.179 0.000 0.254 442 D C 1.516 177.731 176.300 -0.141 0.000 1.192 442 D CA -0.113 53.841 54.000 -0.078 0.000 0.885 442 D CB 0.607 41.403 40.800 -0.007 0.000 1.147 442 D HN 0.025 nan 8.370 nan 0.000 0.478 443 I N 1.350 121.741 120.570 -0.298 0.000 2.916 443 I HA -0.102 3.960 4.170 -0.179 0.000 0.267 443 I C 0.249 176.062 176.117 -0.507 0.000 1.263 443 I CA 1.005 62.032 61.300 -0.455 0.000 1.471 443 I CB -0.890 36.745 38.000 -0.608 0.000 1.089 443 I HN 0.256 nan 8.210 nan 0.000 0.468 444 F N 1.725 121.664 119.950 -0.018 0.000 2.695 444 F HA 0.305 4.724 4.527 -0.179 0.000 0.303 444 F C 0.755 176.547 175.800 -0.013 0.000 1.091 444 F CA -0.560 57.431 58.000 -0.014 0.000 1.300 444 F CB -0.254 38.739 39.000 -0.013 0.000 1.071 444 F HN 0.055 nan 8.300 nan 0.000 0.578 445 Q N 0.000 119.856 119.800 0.093 0.000 2.315 445 Q HA 0.000 4.232 4.340 -0.179 0.000 0.214 445 Q CA 0.000 55.836 55.803 0.054 0.000 1.022 445 Q CB 0.000 28.763 28.738 0.041 0.000 1.108 445 Q HN 0.000 nan 8.270 nan 0.000 0.481