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 2r0w_1_H DATA FIRST_RESID 1 DATA SEQUENCE QVTLKESGPG ILKPSQTLSL TcSLSGFSLR TSGMGWIRQP SGKGLEWLAH DATA SEQUENCE IWWDDDKNYN PSLKSQLTIS KDTSRNQVFL KVDTADTATY YcVRRAHNVF DATA SEQUENCE AYWGQGTLVT VSAAKTTAPS VYPLAPVXXX XXXSSVTLGc LVKGYFPEPV DATA SEQUENCE TLTWNSGSLS SGVHTFPAVL QSDLYTLSSS VTVTSSTWPS QSITcNVAHP DATA SEQUENCE ASSTKVDKKI EPR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 176.009 176.000 0.014 0.000 1.003 1 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 1 Q CB 0.000 28.751 28.738 0.022 0.000 1.108 2 V N 2.249 122.153 119.914 -0.016 0.000 2.357 2 V HA 0.914 5.065 4.120 0.051 0.000 0.284 2 V C -0.990 175.079 176.094 -0.042 0.000 1.018 2 V CA 0.680 62.932 62.300 -0.080 0.000 0.841 2 V CB 1.198 32.758 31.823 -0.438 0.000 0.991 2 V HN 0.349 nan 8.190 nan 0.000 0.437 3 T N 4.526 119.115 114.554 0.058 0.000 2.883 3 T HA 0.790 5.171 4.350 0.051 0.000 0.301 3 T C -1.119 173.649 174.700 0.114 0.000 1.158 3 T CA -0.807 61.344 62.100 0.084 0.000 1.007 3 T CB 1.779 70.684 68.868 0.062 0.000 1.186 3 T HN 0.577 nan 8.240 nan 0.000 0.499 4 L N 1.222 122.505 121.223 0.101 0.000 2.438 4 L HA 0.631 5.001 4.340 0.051 0.000 0.270 4 L C -0.641 176.256 176.870 0.046 0.000 0.972 4 L CA -0.768 54.108 54.840 0.060 0.000 0.831 4 L CB 2.290 44.382 42.059 0.055 0.000 1.273 4 L HN 0.670 nan 8.230 nan 0.000 0.405 5 K N 2.617 123.024 120.400 0.012 0.000 2.507 5 K HA 0.580 4.930 4.320 0.051 0.000 0.252 5 K C -1.258 175.361 176.600 0.031 0.000 0.943 5 K CA -0.890 55.417 56.287 0.033 0.000 0.808 5 K CB 2.439 34.957 32.500 0.031 0.000 1.142 5 K HN 0.324 nan 8.250 nan 0.000 0.426 6 E N 1.090 121.330 120.200 0.066 0.000 2.231 6 E HA 0.320 4.700 4.350 0.051 0.000 0.277 6 E C -0.879 175.797 176.600 0.127 0.000 0.999 6 E CA -0.404 56.073 56.400 0.129 0.000 0.827 6 E CB 1.588 31.399 29.700 0.185 0.000 1.101 6 E HN 0.400 nan 8.360 nan 0.000 0.393 7 S N 0.744 116.536 115.700 0.153 0.000 2.513 7 S HA 0.908 5.409 4.470 0.051 0.000 0.299 7 S C -0.245 174.406 174.600 0.084 0.000 1.087 7 S CA -0.884 57.377 58.200 0.102 0.000 1.012 7 S CB 1.923 65.179 63.200 0.094 0.000 1.044 7 S HN 0.605 nan 8.310 nan 0.000 0.485 8 G N 1.066 109.887 108.800 0.036 0.000 2.682 8 G HA2 0.647 4.638 3.960 0.051 0.000 0.290 8 G HA3 0.647 4.638 3.960 0.051 0.000 0.290 8 G C -2.363 172.527 174.900 -0.017 0.000 1.425 8 G CA -1.117 43.973 45.100 -0.016 0.000 0.807 8 G HN 0.497 nan 8.290 nan 0.000 0.482 9 P HA 0.137 nan 4.420 nan 0.000 0.222 9 P C 1.459 178.754 177.300 -0.008 0.000 1.153 9 P CA 1.687 64.773 63.100 -0.023 0.000 0.798 9 P CB 0.469 32.148 31.700 -0.035 0.000 0.796 10 G N 0.618 109.412 108.800 -0.010 0.000 2.527 10 G HA2 -0.240 3.750 3.960 0.051 0.000 0.218 10 G HA3 -0.240 3.750 3.960 0.051 0.000 0.218 10 G C 0.018 174.933 174.900 0.025 0.000 1.177 10 G CA 0.096 45.201 45.100 0.008 0.000 0.695 10 G HN 0.590 nan 8.290 nan 0.000 0.517 11 I N 0.600 121.187 120.570 0.029 0.000 2.787 11 I HA 0.578 4.779 4.170 0.051 0.000 0.294 11 I C -1.738 174.405 176.117 0.042 0.000 1.365 11 I CA -1.197 60.141 61.300 0.065 0.000 1.029 11 I CB 1.769 39.839 38.000 0.116 0.000 1.313 11 I HN 0.739 nan 8.210 nan 0.000 0.431 12 L N 4.081 125.329 121.223 0.042 0.000 2.710 12 L HA 0.601 4.972 4.340 0.051 0.000 0.260 12 L C -1.221 175.657 176.870 0.013 0.000 0.993 12 L CA -1.090 53.760 54.840 0.015 0.000 0.877 12 L CB 0.939 42.988 42.059 -0.017 0.000 1.461 12 L HN 0.486 nan 8.230 nan 0.000 0.413 13 K N 0.466 120.864 120.400 -0.004 0.000 2.090 13 K HA 0.658 5.009 4.320 0.051 0.000 0.250 13 K C -2.403 174.184 176.600 -0.022 0.000 1.004 13 K CA -1.516 54.761 56.287 -0.017 0.000 0.919 13 K CB 0.533 33.019 32.500 -0.025 0.000 1.045 13 K HN 0.438 nan 8.250 nan 0.000 0.471 14 P HA -0.112 nan 4.420 nan 0.000 0.269 14 P C -0.222 177.061 177.300 -0.028 0.000 1.217 14 P CA 0.371 63.455 63.100 -0.027 0.000 0.783 14 P CB 0.492 32.173 31.700 -0.032 0.000 0.898 15 S N -1.816 113.867 115.700 -0.027 0.000 3.402 15 S HA -0.282 4.219 4.470 0.051 0.000 0.329 15 S C 0.144 174.725 174.600 -0.032 0.000 1.194 15 S CA 1.201 59.383 58.200 -0.029 0.000 0.951 15 S CB -2.462 60.721 63.200 -0.028 0.000 0.975 15 S HN 0.603 nan 8.310 nan 0.000 0.574 16 Q N -0.150 119.629 119.800 -0.034 0.000 2.527 16 Q HA 0.703 5.073 4.340 0.051 0.000 0.220 16 Q C -0.539 175.432 176.000 -0.048 0.000 1.014 16 Q CA -0.833 54.947 55.803 -0.039 0.000 0.978 16 Q CB 1.066 29.782 28.738 -0.035 0.000 1.245 16 Q HN 0.356 nan 8.270 nan 0.000 0.513 17 T N 1.533 116.053 114.554 -0.056 0.000 2.809 17 T HA 0.369 4.749 4.350 0.051 0.000 0.284 17 T C -1.146 173.500 174.700 -0.089 0.000 0.992 17 T CA -0.555 61.502 62.100 -0.071 0.000 0.957 17 T CB 0.688 69.515 68.868 -0.068 0.000 0.942 17 T HN 0.238 nan 8.240 nan 0.000 0.439 18 L N 3.726 124.879 121.223 -0.117 0.000 2.305 18 L HA 0.608 4.979 4.340 0.051 0.000 0.281 18 L C -0.319 176.443 176.870 -0.179 0.000 1.085 18 L CA 0.187 54.930 54.840 -0.161 0.000 0.813 18 L CB 0.922 42.847 42.059 -0.225 0.000 1.157 18 L HN 0.556 nan 8.230 nan 0.000 0.436 19 S N 6.438 122.041 115.700 -0.162 0.000 2.640 19 S HA 0.655 5.156 4.470 0.051 0.000 0.320 19 S C -0.484 174.033 174.600 -0.138 0.000 1.097 19 S CA -0.543 57.573 58.200 -0.139 0.000 1.092 19 S CB 0.714 63.859 63.200 -0.092 0.000 0.988 19 S HN 0.530 nan 8.310 nan 0.000 0.470 20 L N 2.414 123.516 121.223 -0.202 0.000 2.330 20 L HA 0.724 5.095 4.340 0.051 0.000 0.271 20 L C 0.068 176.984 176.870 0.077 0.000 1.013 20 L CA -0.445 54.283 54.840 -0.187 0.000 0.816 20 L CB 2.168 43.856 42.059 -0.620 0.000 1.287 20 L HN 0.492 nan 8.230 nan 0.000 0.435 21 T N -0.097 114.622 114.554 0.275 0.000 2.903 21 T HA 0.395 4.776 4.350 0.051 0.000 0.299 21 T C -1.526 173.367 174.700 0.323 0.000 1.093 21 T CA -0.452 61.842 62.100 0.324 0.000 1.002 21 T CB 1.986 71.024 68.868 0.284 0.000 1.127 21 T HN 0.639 nan 8.240 nan 0.000 0.488 22 c N 2.247 120.895 118.600 0.080 0.000 2.505 22 c HA 0.645 5.246 4.570 0.051 0.000 0.342 22 c C -0.200 173.800 174.090 -0.150 0.000 1.121 22 c CA -0.479 55.813 56.329 -0.062 0.000 1.306 22 c CB -0.178 42.167 42.510 -0.275 0.000 1.897 22 c HN 0.864 nan 8.230 nan 0.000 0.446 23 S N 5.971 121.615 115.700 -0.093 0.000 2.400 23 S HA 0.484 4.985 4.470 0.051 0.000 0.295 23 S C -0.149 174.371 174.600 -0.132 0.000 1.113 23 S CA -0.373 57.764 58.200 -0.106 0.000 1.064 23 S CB 0.056 63.227 63.200 -0.049 0.000 0.990 23 S HN 0.611 nan 8.310 nan 0.000 0.502 24 L N 3.494 124.583 121.223 -0.223 0.000 2.418 24 L HA 0.610 4.981 4.340 0.051 0.000 0.265 24 L C 0.703 177.392 176.870 -0.301 0.000 1.143 24 L CA 0.409 55.044 54.840 -0.342 0.000 0.809 24 L CB 0.869 42.517 42.059 -0.685 0.000 1.124 24 L HN 0.786 nan 8.230 nan 0.000 0.456 25 S N -1.009 114.536 115.700 -0.259 0.000 2.611 25 S HA 0.662 5.163 4.470 0.051 0.000 0.268 25 S C 0.203 174.786 174.600 -0.028 0.000 1.156 25 S CA -0.285 57.807 58.200 -0.181 0.000 0.817 25 S CB 1.289 64.438 63.200 -0.085 0.000 1.122 25 S HN 1.390 nan 8.310 nan 0.000 0.466 26 G N 0.220 109.019 108.800 -0.002 0.000 2.155 26 G HA2 -0.031 3.959 3.960 0.051 0.000 0.257 26 G HA3 -0.031 3.959 3.960 0.051 0.000 0.257 26 G C -0.077 174.961 174.900 0.231 0.000 0.983 26 G CA 0.921 46.072 45.100 0.087 0.000 0.676 26 G HN 2.196 nan 8.290 nan 0.000 0.528 27 F N -2.442 117.452 119.950 -0.094 0.000 2.843 27 F HA 0.638 5.195 4.527 0.050 0.000 0.323 27 F C -0.670 175.094 175.800 -0.060 0.000 1.142 27 F CA -0.804 57.146 58.000 -0.083 0.000 0.925 27 F CB 0.357 39.290 39.000 -0.111 0.000 1.277 27 F HN 0.258 nan 8.300 nan 0.000 0.446 28 S N 2.277 117.954 115.700 -0.039 0.000 2.482 28 S HA 0.486 4.987 4.470 0.051 0.000 0.303 28 S C 0.642 175.285 174.600 0.071 0.000 1.091 28 S CA -0.685 57.447 58.200 -0.112 0.000 1.057 28 S CB 1.612 64.794 63.200 -0.030 0.000 1.031 28 S HN 1.008 nan 8.310 nan 0.000 0.485 29 L N 0.973 122.210 121.223 0.024 0.000 2.610 29 L HA 0.247 4.618 4.340 0.051 0.000 0.232 29 L C 2.104 179.097 176.870 0.204 0.000 1.149 29 L CA 0.472 55.414 54.840 0.170 0.000 0.872 29 L CB -0.255 41.879 42.059 0.125 0.000 0.992 29 L HN 0.624 nan 8.230 nan 0.000 0.447 30 R N 1.394 121.971 120.500 0.129 0.000 2.103 30 R HA -0.109 4.261 4.340 0.051 0.000 0.242 30 R C 0.836 177.231 176.300 0.157 0.000 1.142 30 R CA 1.750 57.943 56.100 0.155 0.000 0.960 30 R CB -0.458 29.888 30.300 0.078 0.000 0.858 30 R HN 0.692 nan 8.270 nan 0.000 0.439 31 T N -1.642 112.955 114.554 0.071 0.000 2.898 31 T HA 0.089 4.470 4.350 0.051 0.000 0.301 31 T C 0.212 174.753 174.700 -0.264 0.000 1.049 31 T CA -0.611 61.455 62.100 -0.056 0.000 1.095 31 T CB 1.590 70.432 68.868 -0.044 0.000 0.976 31 T HN 0.066 nan 8.240 nan 0.000 0.539 32 S N 0.843 116.237 115.700 -0.510 0.000 2.533 32 S HA 0.445 4.946 4.470 0.051 0.000 0.282 32 S C 1.639 175.666 174.600 -0.955 0.000 1.304 32 S CA 0.620 58.130 58.200 -1.150 0.000 1.063 32 S CB -0.813 61.848 63.200 -0.898 0.000 0.881 32 S HN 1.856 nan 8.310 nan 0.000 0.493 33 G N 3.604 111.555 108.800 -1.415 0.000 2.179 33 G HA2 -0.281 3.710 3.960 0.051 0.000 0.260 33 G HA3 -0.281 3.710 3.960 0.051 0.000 0.260 33 G C 0.046 174.721 174.900 -0.375 0.000 0.977 33 G CA 0.565 45.088 45.100 -0.962 0.000 0.641 33 G HN 0.734 nan 8.290 nan 0.000 0.533 34 M N 0.809 120.364 119.600 -0.076 0.000 2.227 34 M HA 0.644 5.154 4.480 0.051 0.000 0.316 34 M C 0.767 177.388 176.300 0.536 0.000 1.144 34 M CA 1.201 56.634 55.300 0.222 0.000 1.121 34 M CB 1.290 34.006 32.600 0.193 0.000 1.440 34 M HN 1.297 nan 8.290 nan 0.000 0.473 35 G N 1.419 110.040 108.800 -0.299 0.000 2.313 35 G HA2 0.385 4.376 3.960 0.051 0.000 0.296 35 G HA3 0.385 4.376 3.960 0.051 0.000 0.296 35 G C -2.601 172.121 174.900 -0.297 0.000 1.356 35 G CA -1.027 44.001 45.100 -0.119 0.000 0.833 35 G HN 0.718 nan 8.290 nan 0.000 0.552 36 W N -0.365 120.899 121.300 -0.061 0.000 2.702 36 W HA 0.812 5.499 4.660 0.044 0.000 0.331 36 W C -0.124 176.313 176.519 -0.137 0.000 1.049 36 W CA -0.695 56.603 57.345 -0.077 0.000 1.230 36 W CB 2.070 31.504 29.460 -0.043 0.000 1.408 36 W HN 0.369 nan 8.180 nan 0.000 0.492 37 I N 3.600 124.272 120.570 0.171 0.000 2.607 37 I HA 0.469 4.670 4.170 0.051 0.000 0.290 37 I C -0.131 176.124 176.117 0.229 0.000 1.129 37 I CA -1.236 60.144 61.300 0.135 0.000 1.042 37 I CB 1.977 40.004 38.000 0.044 0.000 1.242 37 I HN 0.496 nan 8.210 nan 0.000 0.421 38 R N 4.458 124.991 120.500 0.055 0.000 2.960 38 R HA 0.815 5.186 4.340 0.051 0.000 0.249 38 R C -1.123 175.167 176.300 -0.016 0.000 1.192 38 R CA -0.888 55.110 56.100 -0.171 0.000 1.035 38 R CB 2.024 31.822 30.300 -0.837 0.000 1.234 38 R HN 0.616 nan 8.270 nan 0.000 0.493 39 Q N 0.810 120.561 119.800 -0.083 0.000 2.536 39 Q HA 0.303 4.674 4.340 0.051 0.000 0.231 39 Q C -2.809 173.192 176.000 0.001 0.000 0.811 39 Q CA -1.757 54.068 55.803 0.036 0.000 0.966 39 Q CB 2.502 31.352 28.738 0.187 0.000 1.512 39 Q HN 0.486 nan 8.270 nan 0.000 0.456 40 P HA -0.004 nan 4.420 nan 0.000 0.272 40 P C -0.482 176.848 177.300 0.051 0.000 1.223 40 P CA -0.032 63.085 63.100 0.029 0.000 0.784 40 P CB 0.998 32.719 31.700 0.035 0.000 0.923 41 S N 2.501 118.239 115.700 0.062 0.000 2.784 41 S HA 0.141 4.641 4.470 0.051 0.000 0.322 41 S C 1.325 175.962 174.600 0.062 0.000 1.234 41 S CA 0.817 59.057 58.200 0.066 0.000 1.064 41 S CB -1.671 61.577 63.200 0.080 0.000 0.787 41 S HN 0.948 nan 8.310 nan 0.000 0.506 42 G N 3.816 112.650 108.800 0.057 0.000 2.249 42 G HA2 -0.245 3.745 3.960 0.051 0.000 0.273 42 G HA3 -0.245 3.745 3.960 0.051 0.000 0.273 42 G C 0.014 174.942 174.900 0.047 0.000 1.036 42 G CA 0.948 46.078 45.100 0.050 0.000 0.824 42 G HN 0.831 nan 8.290 nan 0.000 0.504 43 K N -1.547 118.883 120.400 0.049 0.000 2.250 43 K HA 0.665 5.016 4.320 0.051 0.000 0.261 43 K C 0.979 177.609 176.600 0.050 0.000 1.047 43 K CA -0.559 55.755 56.287 0.046 0.000 0.884 43 K CB 0.839 33.366 32.500 0.045 0.000 1.476 43 K HN 0.303 nan 8.250 nan 0.000 0.445 44 G N 0.393 109.223 108.800 0.051 0.000 2.621 44 G HA2 0.419 4.409 3.960 0.051 0.000 0.271 44 G HA3 0.419 4.409 3.960 0.051 0.000 0.271 44 G C -0.797 174.150 174.900 0.077 0.000 1.236 44 G CA -0.580 44.555 45.100 0.059 0.000 0.958 44 G HN 0.272 nan 8.290 nan 0.000 0.512 45 L N 0.078 121.359 121.223 0.096 0.000 2.296 45 L HA 0.431 4.802 4.340 0.051 0.000 0.286 45 L C 0.034 176.992 176.870 0.148 0.000 1.023 45 L CA -0.336 54.586 54.840 0.137 0.000 0.812 45 L CB 1.754 43.908 42.059 0.158 0.000 1.223 45 L HN 0.536 nan 8.230 nan 0.000 0.421 46 E N 2.917 123.202 120.200 0.142 0.000 2.191 46 E HA 0.149 4.530 4.350 0.051 0.000 0.263 46 E C -1.576 175.138 176.600 0.190 0.000 0.881 46 E CA -0.789 55.700 56.400 0.149 0.000 0.757 46 E CB 1.563 31.310 29.700 0.079 0.000 1.147 46 E HN 0.473 nan 8.360 nan 0.000 0.414 47 W N 6.304 127.649 121.300 0.075 0.000 2.261 47 W HA 0.234 4.921 4.660 0.046 0.000 0.323 47 W C -0.403 176.179 176.519 0.106 0.000 1.243 47 W CA -0.174 57.218 57.345 0.078 0.000 1.210 47 W CB 0.579 30.095 29.460 0.093 0.000 1.149 47 W HN 0.624 nan 8.180 nan 0.000 0.562 48 L N 3.947 124.692 121.223 -0.796 0.000 2.541 48 L HA 0.604 4.975 4.340 0.051 0.000 0.187 48 L C 0.708 176.863 176.870 -1.191 0.000 1.098 48 L CA 0.130 54.547 54.840 -0.705 0.000 0.846 48 L CB -0.752 41.148 42.059 -0.265 0.000 1.151 48 L HN 0.498 nan 8.230 nan 0.000 0.492 49 A N -1.210 120.870 122.820 -1.233 0.000 2.597 49 A HA 0.657 5.008 4.320 0.051 0.000 0.292 49 A C -1.979 175.583 177.584 -0.035 0.000 1.057 49 A CA -0.311 51.341 52.037 -0.642 0.000 0.674 49 A CB 1.229 20.087 19.000 -0.237 0.000 1.278 49 A HN 0.296 nan 8.150 nan 0.000 0.416 50 H N -0.271 118.804 119.070 0.008 0.000 2.954 50 H HA 0.733 5.319 4.556 0.050 0.000 0.361 50 H C -1.673 173.493 175.328 -0.269 0.000 1.122 50 H CA -0.277 55.750 56.048 -0.035 0.000 1.217 50 H CB 1.383 31.174 29.762 0.049 0.000 1.776 50 H HN 0.770 nan 8.280 nan 0.000 0.533 51 I N 4.611 124.805 120.570 -0.626 0.000 2.474 51 I HA 0.319 4.519 4.170 0.051 0.000 0.294 51 I C -1.023 174.810 176.117 -0.474 0.000 1.005 51 I CA -0.618 60.443 61.300 -0.400 0.000 1.113 51 I CB 0.907 38.803 38.000 -0.174 0.000 1.289 51 I HN 0.612 nan 8.210 nan 0.000 0.436 52 W N 6.623 127.975 121.300 0.086 0.000 2.415 52 W HA 0.252 4.944 4.660 0.054 0.000 0.355 52 W C 0.990 177.599 176.519 0.150 0.000 1.161 52 W CA -0.647 56.821 57.345 0.205 0.000 1.315 52 W CB 0.462 30.066 29.460 0.240 0.000 1.261 52 W HN 0.587 nan 8.180 nan 0.000 0.636 53 W N 1.246 122.800 121.300 0.422 0.000 2.325 53 W HA -0.237 4.453 4.660 0.050 0.000 0.299 53 W C 0.947 177.584 176.519 0.197 0.000 1.215 53 W CA 1.892 59.379 57.345 0.237 0.000 1.244 53 W CB -1.264 28.314 29.460 0.198 0.000 1.140 53 W HN 0.411 nan 8.180 nan 0.000 0.523 54 D N -0.426 119.488 120.400 -0.809 0.000 2.325 54 D HA -0.042 4.628 4.640 0.051 0.000 0.225 54 D C 0.634 176.758 176.300 -0.292 0.000 1.096 54 D CA 0.781 54.268 54.000 -0.854 0.000 0.844 54 D CB -0.813 39.205 40.800 -1.303 0.000 0.925 54 D HN 0.107 nan 8.370 nan 0.000 0.513 55 D N -0.100 120.251 120.400 -0.082 0.000 3.059 55 D HA -0.180 4.491 4.640 0.051 0.000 0.208 55 D C -0.758 175.571 176.300 0.047 0.000 1.079 55 D CA 0.552 54.553 54.000 0.001 0.000 0.986 55 D CB -1.301 39.487 40.800 -0.020 0.000 1.090 55 D HN 0.431 nan 8.370 nan 0.000 0.428 56 D N 0.760 121.229 120.400 0.115 0.000 2.345 56 D HA 0.354 5.025 4.640 0.051 0.000 0.247 56 D C -0.048 176.392 176.300 0.234 0.000 1.108 56 D CA 0.488 54.611 54.000 0.204 0.000 0.894 56 D CB 0.604 41.577 40.800 0.288 0.000 1.203 56 D HN 0.081 nan 8.370 nan 0.000 0.430 57 K N 2.310 122.794 120.400 0.140 0.000 2.435 57 K HA 0.530 4.881 4.320 0.051 0.000 0.251 57 K C -1.048 175.526 176.600 -0.043 0.000 0.954 57 K CA -0.977 55.285 56.287 -0.041 0.000 0.820 57 K CB 1.932 34.349 32.500 -0.137 0.000 1.292 57 K HN 0.416 nan 8.250 nan 0.000 0.436 58 N N 0.625 119.214 118.700 -0.186 0.000 2.264 58 N HA 0.438 5.209 4.740 0.051 0.000 0.288 58 N C -1.759 173.660 175.510 -0.151 0.000 1.094 58 N CA -0.610 52.475 53.050 0.059 0.000 0.817 58 N CB 1.586 40.309 38.487 0.393 0.000 1.604 58 N HN 0.384 nan 8.380 nan 0.000 0.473 59 Y N -0.316 120.147 120.300 0.273 0.000 2.576 59 Y HA 0.397 4.977 4.550 0.049 0.000 0.346 59 Y C -0.209 175.787 175.900 0.161 0.000 1.018 59 Y CA -1.140 56.996 58.100 0.061 0.000 1.050 59 Y CB 1.464 39.942 38.460 0.030 0.000 1.280 59 Y HN 0.420 nan 8.280 nan 0.000 0.474 60 N N 2.755 121.556 118.700 0.169 0.000 2.420 60 N HA 0.130 4.900 4.740 0.051 0.000 0.262 60 N C -2.038 173.578 175.510 0.177 0.000 1.144 60 N CA -1.594 51.591 53.050 0.225 0.000 0.952 60 N CB 1.354 39.904 38.487 0.105 0.000 1.081 60 N HN 0.353 nan 8.380 nan 0.000 0.480 61 P HA -0.164 nan 4.420 nan 0.000 0.217 61 P C 1.191 178.536 177.300 0.076 0.000 1.158 61 P CA 1.469 64.641 63.100 0.121 0.000 0.887 61 P CB 0.247 32.020 31.700 0.121 0.000 0.792 62 S N -0.661 115.087 115.700 0.079 0.000 2.381 62 S HA -0.175 4.326 4.470 0.051 0.000 0.230 62 S C 1.258 175.872 174.600 0.023 0.000 1.052 62 S CA 1.319 59.549 58.200 0.051 0.000 1.068 62 S CB -0.911 62.323 63.200 0.057 0.000 0.918 62 S HN 0.179 nan 8.310 nan 0.000 0.448 63 L N 0.541 121.773 121.223 0.014 0.000 3.209 63 L HA 0.347 4.718 4.340 0.051 0.000 0.279 63 L C 1.313 178.136 176.870 -0.078 0.000 1.301 63 L CA -0.188 54.637 54.840 -0.025 0.000 1.004 63 L CB 0.223 42.269 42.059 -0.020 0.000 1.402 63 L HN 0.085 nan 8.230 nan 0.000 0.577 64 K N 0.783 121.140 120.400 -0.072 0.000 2.211 64 K HA -0.125 4.225 4.320 0.051 0.000 0.203 64 K C 1.940 178.407 176.600 -0.221 0.000 1.050 64 K CA 1.692 57.890 56.287 -0.149 0.000 0.945 64 K CB 0.275 32.742 32.500 -0.054 0.000 0.732 64 K HN 0.475 nan 8.250 nan 0.000 0.451 65 S N -0.389 115.226 115.700 -0.141 0.000 2.501 65 S HA 0.000 4.501 4.470 0.051 0.000 0.220 65 S C 1.528 176.045 174.600 -0.139 0.000 0.997 65 S CA 0.099 58.221 58.200 -0.130 0.000 0.919 65 S CB 0.220 63.373 63.200 -0.078 0.000 0.778 65 S HN 0.344 nan 8.310 nan 0.000 0.523 66 Q N 0.189 119.906 119.800 -0.138 0.000 2.378 66 Q HA 0.398 4.769 4.340 0.051 0.000 0.216 66 Q C -0.097 175.821 176.000 -0.137 0.000 0.892 66 Q CA 0.090 55.826 55.803 -0.112 0.000 0.931 66 Q CB 0.331 29.024 28.738 -0.075 0.000 1.086 66 Q HN 0.489 nan 8.270 nan 0.000 0.528 67 L N 0.346 121.444 121.223 -0.207 0.000 2.344 67 L HA 0.465 4.836 4.340 0.051 0.000 0.272 67 L C -0.306 176.440 176.870 -0.208 0.000 1.035 67 L CA -0.329 54.403 54.840 -0.179 0.000 0.807 67 L CB 1.920 43.906 42.059 -0.121 0.000 1.237 67 L HN -0.184 nan 8.230 nan 0.000 0.442 68 T N 2.485 117.026 114.554 -0.020 0.000 3.634 68 T HA 0.291 4.672 4.350 0.051 0.000 0.319 68 T C -0.605 174.170 174.700 0.125 0.000 0.773 68 T CA -0.305 61.836 62.100 0.068 0.000 1.085 68 T CB 0.610 69.468 68.868 -0.017 0.000 1.025 68 T HN 0.362 nan 8.240 nan 0.000 0.483 69 I N 3.492 124.214 120.570 0.253 0.000 2.472 69 I HA 0.644 4.845 4.170 0.051 0.000 0.290 69 I C 0.266 176.471 176.117 0.146 0.000 1.016 69 I CA 0.405 61.791 61.300 0.143 0.000 1.348 69 I CB 0.642 38.684 38.000 0.071 0.000 1.417 69 I HN 0.714 nan 8.210 nan 0.000 0.521 70 S N 6.251 122.060 115.700 0.181 0.000 2.720 70 S HA 0.757 5.258 4.470 0.051 0.000 0.287 70 S C -1.066 173.692 174.600 0.263 0.000 1.168 70 S CA -0.956 57.369 58.200 0.209 0.000 0.832 70 S CB 2.103 65.433 63.200 0.217 0.000 1.166 70 S HN 0.753 nan 8.310 nan 0.000 0.493 71 K N -0.657 119.904 120.400 0.267 0.000 2.507 71 K HA 0.735 5.086 4.320 0.051 0.000 0.284 71 K C -2.252 174.500 176.600 0.253 0.000 1.038 71 K CA -0.817 55.579 56.287 0.183 0.000 0.903 71 K CB 1.499 34.042 32.500 0.073 0.000 1.531 71 K HN 0.542 nan 8.250 nan 0.000 0.430 72 D N 0.891 121.380 120.400 0.148 0.000 2.318 72 D HA 0.068 4.739 4.640 0.051 0.000 0.233 72 D C 0.290 176.629 176.300 0.065 0.000 1.348 72 D CA -0.169 53.926 54.000 0.160 0.000 0.983 72 D CB 1.543 42.520 40.800 0.294 0.000 1.416 72 D HN 0.686 nan 8.370 nan 0.000 0.558 73 T N -0.020 114.569 114.554 0.057 0.000 2.746 73 T HA -0.167 4.214 4.350 0.051 0.000 0.267 73 T C 1.696 176.402 174.700 0.010 0.000 1.039 73 T CA 1.836 63.956 62.100 0.034 0.000 1.142 73 T CB -0.098 68.805 68.868 0.057 0.000 0.866 73 T HN 0.272 nan 8.240 nan 0.000 0.444 74 S N 2.192 117.904 115.700 0.019 0.000 2.475 74 S HA 0.038 4.539 4.470 0.051 0.000 0.224 74 S C 2.133 176.731 174.600 -0.005 0.000 1.042 74 S CA 0.089 58.291 58.200 0.004 0.000 0.935 74 S CB -0.419 62.788 63.200 0.012 0.000 0.801 74 S HN 0.752 nan 8.310 nan 0.000 0.509 75 R N 1.266 121.774 120.500 0.014 0.000 2.323 75 R HA 0.214 4.585 4.340 0.051 0.000 0.198 75 R C 0.488 176.772 176.300 -0.026 0.000 0.988 75 R CA 0.636 56.743 56.100 0.011 0.000 1.041 75 R CB -0.664 29.664 30.300 0.046 0.000 0.926 75 R HN 0.289 nan 8.270 nan 0.000 0.476 76 N N 0.913 119.581 118.700 -0.053 0.000 2.814 76 N HA -0.157 4.614 4.740 0.051 0.000 0.247 76 N C -1.541 173.855 175.510 -0.189 0.000 1.089 76 N CA 0.931 53.902 53.050 -0.132 0.000 0.682 76 N CB -0.913 37.482 38.487 -0.153 0.000 0.970 76 N HN 0.749 nan 8.380 nan 0.000 0.554 77 Q N -0.909 118.769 119.800 -0.204 0.000 2.416 77 Q HA 0.732 5.103 4.340 0.051 0.000 0.281 77 Q C -0.938 174.703 176.000 -0.598 0.000 1.067 77 Q CA -0.940 54.632 55.803 -0.385 0.000 0.809 77 Q CB 2.581 31.079 28.738 -0.399 0.000 1.418 77 Q HN 0.050 nan 8.270 nan 0.000 0.411 78 V N 1.808 121.311 119.914 -0.684 0.000 2.709 78 V HA 0.596 4.747 4.120 0.051 0.000 0.308 78 V C -1.298 174.524 176.094 -0.454 0.000 1.062 78 V CA -0.682 61.315 62.300 -0.504 0.000 0.901 78 V CB 1.277 33.003 31.823 -0.161 0.000 1.003 78 V HN 0.568 nan 8.190 nan 0.000 0.425 79 F N 4.507 124.589 119.950 0.219 0.000 2.546 79 F HA 0.847 5.405 4.527 0.051 0.000 0.320 79 F C -0.384 175.411 175.800 -0.009 0.000 1.076 79 F CA -0.955 57.124 58.000 0.131 0.000 0.928 79 F CB 1.872 40.892 39.000 0.034 0.000 1.189 79 F HN 0.341 nan 8.300 nan 0.000 0.465 80 L N 2.336 123.467 121.223 -0.154 0.000 2.401 80 L HA 0.695 5.065 4.340 0.051 0.000 0.266 80 L C -1.428 175.256 176.870 -0.309 0.000 0.991 80 L CA -0.621 53.990 54.840 -0.381 0.000 0.818 80 L CB 2.121 43.568 42.059 -1.020 0.000 1.321 80 L HN 0.640 nan 8.230 nan 0.000 0.413 81 K N 3.367 123.649 120.400 -0.197 0.000 2.443 81 K HA 0.941 5.292 4.320 0.051 0.000 0.251 81 K C -1.583 174.927 176.600 -0.149 0.000 0.972 81 K CA -0.727 55.456 56.287 -0.173 0.000 0.833 81 K CB 2.775 35.205 32.500 -0.117 0.000 1.317 81 K HN 0.624 nan 8.250 nan 0.000 0.441 82 V N -2.764 117.131 119.914 -0.032 0.000 3.218 82 V HA 0.572 4.723 4.120 0.051 0.000 0.266 82 V C -1.959 174.128 176.094 -0.012 0.000 1.831 82 V CA -0.897 61.391 62.300 -0.019 0.000 0.997 82 V CB 1.940 33.748 31.823 -0.025 0.000 1.324 82 V HN 0.874 nan 8.190 nan 0.000 0.469 83 D N -0.857 119.544 120.400 0.002 0.000 2.768 83 D HA 0.475 5.145 4.640 0.051 0.000 0.327 83 D C 1.036 177.345 176.300 0.015 0.000 1.302 83 D CA 0.526 54.526 54.000 0.001 0.000 0.897 83 D CB 1.900 42.697 40.800 -0.005 0.000 1.420 83 D HN 1.081 nan 8.370 nan 0.000 0.494 84 T N -1.422 113.136 114.554 0.007 0.000 2.929 84 T HA 0.004 4.385 4.350 0.051 0.000 0.271 84 T C 1.602 176.324 174.700 0.037 0.000 1.085 84 T CA 1.418 63.528 62.100 0.017 0.000 1.125 84 T CB -0.176 68.687 68.868 -0.009 0.000 0.874 84 T HN 0.342 nan 8.240 nan 0.000 0.494 85 A N 1.588 124.427 122.820 0.032 0.000 2.123 85 A HA 0.066 4.417 4.320 0.051 0.000 0.214 85 A C 1.966 179.584 177.584 0.056 0.000 1.152 85 A CA 0.814 52.874 52.037 0.038 0.000 0.728 85 A CB -0.259 18.756 19.000 0.026 0.000 0.814 85 A HN 0.444 nan 8.150 nan 0.000 0.464 86 D N 0.096 120.540 120.400 0.073 0.000 2.355 86 D HA -0.003 4.667 4.640 0.051 0.000 0.218 86 D C 0.069 176.487 176.300 0.196 0.000 1.004 86 D CA 0.539 54.617 54.000 0.129 0.000 0.880 86 D CB -0.189 40.680 40.800 0.116 0.000 0.911 86 D HN 0.196 nan 8.370 nan 0.000 0.528 87 T N 1.521 116.160 114.554 0.142 0.000 2.867 87 T HA 0.392 4.773 4.350 0.051 0.000 0.297 87 T C 0.234 175.025 174.700 0.152 0.000 0.989 87 T CA 0.115 62.312 62.100 0.163 0.000 1.159 87 T CB 0.782 69.730 68.868 0.134 0.000 0.928 87 T HN 0.171 nan 8.240 nan 0.000 0.538 88 A N 3.243 126.183 122.820 0.200 0.000 2.522 88 A HA 0.582 4.933 4.320 0.051 0.000 0.291 88 A C -0.296 177.368 177.584 0.135 0.000 1.039 88 A CA -1.060 51.027 52.037 0.084 0.000 0.643 88 A CB 0.633 19.558 19.000 -0.126 0.000 1.310 88 A HN 0.558 nan 8.150 nan 0.000 0.436 89 T N 1.426 115.979 114.554 -0.001 0.000 2.832 89 T HA 0.537 4.918 4.350 0.051 0.000 0.296 89 T C -1.187 173.387 174.700 -0.210 0.000 0.968 89 T CA 0.765 62.829 62.100 -0.061 0.000 1.107 89 T CB -0.137 68.619 68.868 -0.187 0.000 0.916 89 T HN 0.332 nan 8.240 nan 0.000 0.517 90 Y N 2.336 122.534 120.300 -0.170 0.000 2.334 90 Y HA 0.435 5.019 4.550 0.058 0.000 0.336 90 Y C -0.385 175.495 175.900 -0.033 0.000 0.960 90 Y CA -1.228 56.879 58.100 0.011 0.000 1.164 90 Y CB 0.690 39.237 38.460 0.145 0.000 1.155 90 Y HN 0.579 nan 8.280 nan 0.000 0.478 91 Y N 1.948 122.445 120.300 0.329 0.000 2.361 91 Y HA 0.516 5.086 4.550 0.033 0.000 0.332 91 Y C 0.365 176.238 175.900 -0.046 0.000 1.101 91 Y CA -1.301 56.915 58.100 0.193 0.000 1.137 91 Y CB 1.131 39.768 38.460 0.295 0.000 1.207 91 Y HN 0.670 nan 8.280 nan 0.000 0.463 92 c N 2.758 121.200 118.600 -0.264 0.000 2.355 92 c HA 0.963 5.563 4.570 0.051 0.000 0.332 92 c C -0.164 173.666 174.090 -0.433 0.000 1.255 92 c CA -0.934 54.931 56.329 -0.773 0.000 1.792 92 c CB -0.160 41.431 42.510 -1.531 0.000 2.300 92 c HN 0.801 nan 8.230 nan 0.000 0.515 93 V N 1.620 121.246 119.914 -0.480 0.000 3.001 93 V HA 0.731 4.882 4.120 0.051 0.000 0.314 93 V C -0.383 175.613 176.094 -0.163 0.000 1.099 93 V CA -0.892 61.142 62.300 -0.443 0.000 0.989 93 V CB 1.589 32.808 31.823 -1.006 0.000 1.040 93 V HN 1.258 nan 8.190 nan 0.000 0.434 94 R N 1.859 122.337 120.500 -0.036 0.000 2.540 94 R HA 0.843 5.214 4.340 0.051 0.000 0.287 94 R C -0.537 175.863 176.300 0.166 0.000 0.980 94 R CA -0.725 55.402 56.100 0.046 0.000 0.966 94 R CB 1.483 31.697 30.300 -0.143 0.000 1.106 94 R HN 1.011 nan 8.270 nan 0.000 0.480 95 R N 2.359 122.974 120.500 0.192 0.000 2.633 95 R HA 0.399 4.769 4.340 0.051 0.000 0.256 95 R C -1.943 174.501 176.300 0.240 0.000 1.131 95 R CA -0.372 55.792 56.100 0.107 0.000 0.994 95 R CB 1.738 31.985 30.300 -0.090 0.000 1.261 95 R HN 0.784 nan 8.270 nan 0.000 0.446 96 A N 1.644 124.563 122.820 0.165 0.000 2.282 96 A HA 0.364 4.714 4.320 0.051 0.000 0.319 96 A C -0.210 177.495 177.584 0.202 0.000 1.121 96 A CA -0.412 51.747 52.037 0.203 0.000 0.836 96 A CB 0.455 19.456 19.000 0.002 0.000 1.146 96 A HN 0.988 nan 8.150 nan 0.000 0.494 97 H N -0.726 118.398 119.070 0.089 0.000 2.507 97 H HA 0.315 4.901 4.556 0.051 0.000 0.294 97 H C -0.237 175.014 175.328 -0.129 0.000 1.064 97 H CA -0.029 55.930 56.048 -0.148 0.000 1.138 97 H CB -0.724 28.680 29.762 -0.597 0.000 1.515 97 H HN 0.675 nan 8.280 nan 0.000 0.547 98 N N -1.036 117.614 118.700 -0.082 0.000 2.262 98 N HA 0.411 5.181 4.740 0.051 0.000 0.295 98 N C -1.505 173.971 175.510 -0.056 0.000 1.161 98 N CA -1.225 51.793 53.050 -0.053 0.000 0.767 98 N CB 2.339 40.761 38.487 -0.109 0.000 1.499 98 N HN -0.044 nan 8.380 nan 0.000 0.476 99 V N 2.095 121.984 119.914 -0.043 0.000 2.370 99 V HA 0.153 4.304 4.120 0.051 0.000 0.257 99 V C -0.394 175.674 176.094 -0.044 0.000 1.064 99 V CA -0.223 62.052 62.300 -0.042 0.000 0.975 99 V CB -1.021 30.781 31.823 -0.035 0.000 1.067 99 V HN 0.615 nan 8.190 nan 0.000 0.485 100 F N 3.679 123.609 119.950 -0.033 0.000 2.678 100 F HA 0.258 4.819 4.527 0.057 0.000 0.358 100 F C 1.544 177.380 175.800 0.060 0.000 1.256 100 F CA -0.166 57.791 58.000 -0.072 0.000 1.278 100 F CB 0.143 39.073 39.000 -0.116 0.000 1.681 100 F HN 0.628 nan 8.300 nan 0.000 0.661 101 A N 1.648 124.525 122.820 0.096 0.000 1.855 101 A HA -0.051 4.300 4.320 0.051 0.000 0.213 101 A C 0.179 177.737 177.584 -0.043 0.000 1.195 101 A CA 0.764 52.758 52.037 -0.071 0.000 0.610 101 A CB -0.381 18.409 19.000 -0.350 0.000 0.837 101 A HN 0.478 nan 8.150 nan 0.000 0.444 102 Y N -1.162 119.203 120.300 0.108 0.000 2.367 102 Y HA 0.391 4.971 4.550 0.050 0.000 0.342 102 Y C -0.798 175.157 175.900 0.092 0.000 0.979 102 Y CA -0.610 57.550 58.100 0.100 0.000 1.161 102 Y CB 0.578 39.013 38.460 -0.040 0.000 1.155 102 Y HN 0.337 nan 8.280 nan 0.000 0.503 103 W N 1.654 123.011 121.300 0.095 0.000 2.606 103 W HA 0.640 5.334 4.660 0.056 0.000 0.332 103 W C 0.457 177.028 176.519 0.086 0.000 1.052 103 W CA -1.254 56.113 57.345 0.037 0.000 1.223 103 W CB 1.297 30.705 29.460 -0.086 0.000 1.383 103 W HN 0.646 nan 8.180 nan 0.000 0.524 104 G N 0.734 109.715 108.800 0.303 0.000 2.634 104 G HA2 0.186 4.177 3.960 0.051 0.000 0.255 104 G HA3 0.186 4.177 3.960 0.051 0.000 0.255 104 G C 0.667 175.770 174.900 0.339 0.000 1.205 104 G CA -0.321 44.929 45.100 0.250 0.000 0.884 104 G HN 0.683 nan 8.290 nan 0.000 0.549 105 Q N -0.509 119.435 119.800 0.240 0.000 2.291 105 Q HA 0.330 4.701 4.340 0.051 0.000 0.205 105 Q C 1.091 177.259 176.000 0.281 0.000 0.970 105 Q CA 1.069 57.014 55.803 0.237 0.000 0.876 105 Q CB -0.068 28.755 28.738 0.142 0.000 0.935 105 Q HN 1.616 nan 8.270 nan 0.000 0.455 106 G N -1.029 107.899 108.800 0.213 0.000 2.592 106 G HA2 0.005 3.995 3.960 0.051 0.000 0.684 106 G HA3 0.005 3.995 3.960 0.051 0.000 0.684 106 G C -0.875 174.028 174.900 0.004 0.000 1.291 106 G CA -0.409 44.680 45.100 -0.018 0.000 0.891 106 G HN 0.444 nan 8.290 nan 0.000 0.544 107 T N -1.103 113.440 114.554 -0.018 0.000 3.012 107 T HA 0.539 4.920 4.350 0.051 0.000 0.330 107 T C -1.452 173.284 174.700 0.061 0.000 1.321 107 T CA -0.199 61.925 62.100 0.040 0.000 1.067 107 T CB 1.354 70.269 68.868 0.079 0.000 1.235 107 T HN 1.720 nan 8.240 nan 0.000 0.479 108 L N 5.743 126.996 121.223 0.050 0.000 2.264 108 L HA 0.758 5.129 4.340 0.051 0.000 0.289 108 L C -0.929 175.983 176.870 0.070 0.000 1.044 108 L CA -0.177 54.708 54.840 0.075 0.000 0.807 108 L CB 0.934 43.022 42.059 0.048 0.000 1.192 108 L HN 0.492 nan 8.230 nan 0.000 0.425 109 V N 3.956 123.936 119.914 0.111 0.000 2.459 109 V HA 0.561 4.712 4.120 0.051 0.000 0.295 109 V C 0.102 176.266 176.094 0.117 0.000 1.029 109 V CA -0.477 61.849 62.300 0.042 0.000 0.874 109 V CB 1.632 33.376 31.823 -0.132 0.000 0.985 109 V HN 0.839 nan 8.190 nan 0.000 0.438 110 T N 4.060 118.674 114.554 0.101 0.000 2.847 110 T HA 0.504 4.885 4.350 0.051 0.000 0.291 110 T C -0.804 173.976 174.700 0.133 0.000 0.998 110 T CA -0.439 61.749 62.100 0.146 0.000 0.967 110 T CB 1.200 70.178 68.868 0.184 0.000 0.954 110 T HN 0.319 nan 8.240 nan 0.000 0.441 111 V N 5.261 125.240 119.914 0.108 0.000 2.322 111 V HA 0.537 4.688 4.120 0.051 0.000 0.258 111 V C 0.499 176.622 176.094 0.050 0.000 1.074 111 V CA -0.344 61.995 62.300 0.064 0.000 0.909 111 V CB 0.233 32.080 31.823 0.041 0.000 1.090 111 V HN 0.950 nan 8.190 nan 0.000 0.486 112 S N 3.489 119.217 115.700 0.046 0.000 2.548 112 S HA 0.740 5.241 4.470 0.051 0.000 0.286 112 S C 0.659 175.188 174.600 -0.118 0.000 1.098 112 S CA 0.133 58.303 58.200 -0.049 0.000 0.930 112 S CB 2.138 65.328 63.200 -0.017 0.000 1.070 112 S HN 0.755 nan 8.310 nan 0.000 0.480 113 A N 2.560 125.264 122.820 -0.193 0.000 2.308 113 A HA 0.684 5.035 4.320 0.051 0.000 0.217 113 A C 1.010 178.433 177.584 -0.270 0.000 1.216 113 A CA 0.381 52.314 52.037 -0.172 0.000 0.864 113 A CB -0.646 18.275 19.000 -0.131 0.000 0.902 113 A HN 1.169 nan 8.150 nan 0.000 0.499 114 A N 0.634 123.126 122.820 -0.546 0.000 2.406 114 A HA 0.493 4.843 4.320 0.051 0.000 0.243 114 A C 0.264 177.611 177.584 -0.396 0.000 1.082 114 A CA -0.038 51.565 52.037 -0.723 0.000 0.786 114 A CB 0.163 18.151 19.000 -1.686 0.000 1.029 114 A HN 0.495 nan 8.150 nan 0.000 0.495 115 K N 0.437 120.747 120.400 -0.151 0.000 2.166 115 K HA 0.490 4.840 4.320 0.051 0.000 0.245 115 K C -0.515 176.231 176.600 0.244 0.000 0.967 115 K CA -0.633 55.695 56.287 0.068 0.000 0.863 115 K CB 1.143 33.665 32.500 0.037 0.000 1.107 115 K HN 0.578 nan 8.250 nan 0.000 0.436 116 T N 2.189 116.915 114.554 0.286 0.000 2.866 116 T HA 0.020 4.400 4.350 0.051 0.000 0.293 116 T C -0.280 174.577 174.700 0.263 0.000 1.005 116 T CA 0.434 62.726 62.100 0.320 0.000 1.162 116 T CB -0.095 68.893 68.868 0.200 0.000 0.968 116 T HN 0.452 nan 8.240 nan 0.000 0.530 117 T N 2.716 117.460 114.554 0.317 0.000 2.921 117 T HA 0.611 4.992 4.350 0.051 0.000 0.297 117 T C -0.052 174.757 174.700 0.181 0.000 1.013 117 T CA -0.702 61.522 62.100 0.208 0.000 0.990 117 T CB 1.576 70.537 68.868 0.156 0.000 1.023 117 T HN 0.733 nan 8.240 nan 0.000 0.447 118 A N 5.001 127.901 122.820 0.133 0.000 2.354 118 A HA 0.743 5.093 4.320 0.051 0.000 0.269 118 A C -2.171 175.410 177.584 -0.004 0.000 1.109 118 A CA -1.362 50.727 52.037 0.086 0.000 0.800 118 A CB -0.099 18.962 19.000 0.101 0.000 1.045 118 A HN 0.535 nan 8.150 nan 0.000 0.489 119 P HA 0.287 nan 4.420 nan 0.000 0.277 119 P C -0.507 176.729 177.300 -0.108 0.000 1.271 119 P CA -0.339 62.736 63.100 -0.042 0.000 0.795 119 P CB 0.857 32.499 31.700 -0.097 0.000 1.101 120 S N -0.373 115.217 115.700 -0.183 0.000 2.449 120 S HA 0.388 4.889 4.470 0.051 0.000 0.310 120 S C -0.286 173.915 174.600 -0.665 0.000 1.096 120 S CA -0.608 57.331 58.200 -0.435 0.000 1.095 120 S CB 0.797 63.693 63.200 -0.508 0.000 1.007 120 S HN 0.158 nan 8.310 nan 0.000 0.474 121 V N 4.752 124.316 119.914 -0.582 0.000 2.370 121 V HA 0.446 4.596 4.120 0.051 0.000 0.279 121 V C -1.302 174.567 176.094 -0.374 0.000 1.029 121 V CA -0.554 61.509 62.300 -0.395 0.000 0.870 121 V CB 0.203 31.900 31.823 -0.209 0.000 0.984 121 V HN 0.763 nan 8.190 nan 0.000 0.451 122 Y N 6.114 126.420 120.300 0.009 0.000 2.409 122 Y HA 0.594 5.174 4.550 0.050 0.000 0.343 122 Y C -2.278 173.640 175.900 0.030 0.000 0.973 122 Y CA -3.202 54.912 58.100 0.022 0.000 1.064 122 Y CB 2.155 40.633 38.460 0.031 0.000 1.207 122 Y HN 0.419 nan 8.280 nan 0.000 0.452 123 P HA 0.364 nan 4.420 nan 0.000 0.281 123 P C -1.042 176.348 177.300 0.150 0.000 1.249 123 P CA -0.358 62.838 63.100 0.161 0.000 0.810 123 P CB 1.696 33.487 31.700 0.151 0.000 1.008 124 L N 1.559 122.866 121.223 0.140 0.000 2.401 124 L HA 0.587 4.957 4.340 0.051 0.000 0.263 124 L C 0.311 177.209 176.870 0.046 0.000 1.004 124 L CA -0.749 54.147 54.840 0.094 0.000 0.881 124 L CB 1.400 43.516 42.059 0.096 0.000 1.219 124 L HN 0.358 nan 8.230 nan 0.000 0.441 125 A N 4.305 127.158 122.820 0.055 0.000 2.295 125 A HA 0.946 5.297 4.320 0.051 0.000 0.318 125 A C -2.463 175.142 177.584 0.034 0.000 1.134 125 A CA -1.371 50.684 52.037 0.030 0.000 0.827 125 A CB 0.549 19.667 19.000 0.196 0.000 1.136 125 A HN 0.385 nan 8.150 nan 0.000 0.493 126 P HA 0.396 nan 4.420 nan 0.000 0.276 126 P C 0.202 177.552 177.300 0.083 0.000 1.252 126 P CA -0.484 62.636 63.100 0.034 0.000 0.802 126 P CB 0.455 32.165 31.700 0.017 0.000 1.035 135 S N 1.810 117.517 115.700 0.011 0.000 2.578 135 S HA 0.758 5.259 4.470 0.051 0.000 0.301 135 S C -0.507 174.095 174.600 0.003 0.000 1.091 135 S CA -0.642 57.561 58.200 0.004 0.000 1.032 135 S CB 1.925 65.118 63.200 -0.012 0.000 1.064 135 S HN 0.708 nan 8.310 nan 0.000 0.508 136 V N 2.442 122.355 119.914 -0.002 0.000 2.483 136 V HA 0.587 4.738 4.120 0.051 0.000 0.295 136 V C -0.482 175.539 176.094 -0.121 0.000 1.035 136 V CA -0.108 62.177 62.300 -0.024 0.000 0.896 136 V CB 1.824 33.681 31.823 0.056 0.000 0.986 136 V HN 0.968 nan 8.190 nan 0.000 0.447 137 T N 8.028 122.498 114.554 -0.140 0.000 2.794 137 T HA 0.644 5.025 4.350 0.051 0.000 0.280 137 T C -0.452 174.080 174.700 -0.280 0.000 0.987 137 T CA -0.245 61.739 62.100 -0.194 0.000 0.993 137 T CB 1.010 69.819 68.868 -0.099 0.000 0.939 137 T HN 0.505 nan 8.240 nan 0.000 0.449 138 L N 1.470 122.463 121.223 -0.384 0.000 2.301 138 L HA 0.952 5.322 4.340 0.051 0.000 0.264 138 L C 0.561 177.326 176.870 -0.175 0.000 1.016 138 L CA -1.138 53.480 54.840 -0.370 0.000 0.821 138 L CB 2.070 43.772 42.059 -0.596 0.000 1.346 138 L HN 0.783 nan 8.230 nan 0.000 0.429 139 G N -0.824 108.013 108.800 0.062 0.000 2.694 139 G HA2 0.571 4.562 3.960 0.051 0.000 0.290 139 G HA3 0.571 4.562 3.960 0.051 0.000 0.290 139 G C -2.137 173.041 174.900 0.462 0.000 1.386 139 G CA -0.345 44.944 45.100 0.314 0.000 0.872 139 G HN 0.578 nan 8.290 nan 0.000 0.475 140 c N 0.016 118.860 118.600 0.406 0.000 2.455 140 c HA 0.768 5.368 4.570 0.051 0.000 0.320 140 c C -0.728 173.444 174.090 0.137 0.000 1.226 140 c CA -0.602 55.814 56.329 0.144 0.000 1.569 140 c CB 0.683 43.102 42.510 -0.153 0.000 2.200 140 c HN 0.730 nan 8.230 nan 0.000 0.491 141 L N 5.841 127.140 121.223 0.127 0.000 2.325 141 L HA 0.775 5.146 4.340 0.051 0.000 0.281 141 L C -0.903 176.022 176.870 0.092 0.000 1.004 141 L CA 0.045 54.973 54.840 0.147 0.000 0.823 141 L CB 1.574 43.761 42.059 0.212 0.000 1.236 141 L HN 0.463 nan 8.230 nan 0.000 0.415 142 V N 5.570 125.533 119.914 0.081 0.000 2.376 142 V HA 0.534 4.684 4.120 0.051 0.000 0.287 142 V C -0.253 175.940 176.094 0.165 0.000 1.015 142 V CA -0.671 61.651 62.300 0.036 0.000 0.834 142 V CB 1.319 33.130 31.823 -0.020 0.000 1.001 142 V HN 0.769 nan 8.190 nan 0.000 0.428 143 K N 3.174 123.641 120.400 0.112 0.000 2.371 143 K HA 0.652 5.003 4.320 0.051 0.000 0.251 143 K C 0.472 177.145 176.600 0.121 0.000 0.934 143 K CA -0.017 56.355 56.287 0.143 0.000 0.798 143 K CB 1.929 34.529 32.500 0.166 0.000 1.204 143 K HN 0.996 nan 8.250 nan 0.000 0.427 144 G N 3.793 112.630 108.800 0.063 0.000 2.363 144 G HA2 -0.265 3.726 3.960 0.051 0.000 0.286 144 G HA3 -0.265 3.726 3.960 0.051 0.000 0.286 144 G C -0.977 173.959 174.900 0.059 0.000 0.975 144 G CA 0.982 46.090 45.100 0.014 0.000 1.309 144 G HN 0.619 nan 8.290 nan 0.000 0.491 145 Y N -0.997 119.299 120.300 -0.006 0.000 2.462 145 Y HA 0.849 5.428 4.550 0.048 0.000 0.346 145 Y C -0.665 175.319 175.900 0.140 0.000 0.976 145 Y CA -3.111 54.925 58.100 -0.106 0.000 1.044 145 Y CB 1.556 39.736 38.460 -0.467 0.000 1.230 145 Y HN 0.454 nan 8.280 nan 0.000 0.455 146 F N 5.535 125.572 119.950 0.144 0.000 2.608 146 F HA 0.788 5.343 4.527 0.047 0.000 0.309 146 F C -2.973 173.050 175.800 0.371 0.000 1.103 146 F CA -2.276 55.877 58.000 0.256 0.000 0.954 146 F CB 2.700 41.774 39.000 0.124 0.000 1.267 146 F HN 0.438 nan 8.300 nan 0.000 0.444 147 P HA 0.289 nan 4.420 nan 0.000 0.325 147 P C -1.179 176.088 177.300 -0.056 0.000 1.298 147 P CA -0.340 62.213 63.100 -0.911 0.000 0.771 147 P CB 1.280 32.286 31.700 -1.157 0.000 1.389 148 E N -0.013 120.060 120.200 -0.211 0.000 2.392 148 E HA 0.289 4.669 4.350 0.051 0.000 0.259 148 E C -1.777 174.781 176.600 -0.070 0.000 1.108 148 E CA -1.052 55.292 56.400 -0.093 0.000 0.916 148 E CB -0.271 29.239 29.700 -0.316 0.000 0.989 148 E HN 0.451 nan 8.360 nan 0.000 0.432 149 P HA 0.253 nan 4.420 nan 0.000 0.290 149 P C -1.057 176.231 177.300 -0.021 0.000 1.307 149 P CA -0.699 62.400 63.100 -0.002 0.000 0.948 149 P CB 1.280 32.950 31.700 -0.050 0.000 1.312 150 V N -2.221 117.608 119.914 -0.141 0.000 2.834 150 V HA 0.884 5.034 4.120 0.051 0.000 0.313 150 V C 0.014 176.019 176.094 -0.148 0.000 1.060 150 V CA -0.455 61.702 62.300 -0.239 0.000 0.989 150 V CB 0.966 32.458 31.823 -0.551 0.000 1.041 150 V HN 0.834 nan 8.190 nan 0.000 0.459 151 T N 1.595 116.068 114.554 -0.135 0.000 2.912 151 T HA 0.788 5.169 4.350 0.051 0.000 0.288 151 T C -0.831 173.791 174.700 -0.130 0.000 1.030 151 T CA -0.665 61.372 62.100 -0.106 0.000 1.020 151 T CB 1.694 70.510 68.868 -0.087 0.000 1.056 151 T HN 1.112 nan 8.240 nan 0.000 0.480 152 L N 2.078 123.228 121.223 -0.121 0.000 2.455 152 L HA 0.774 5.144 4.340 0.051 0.000 0.264 152 L C -0.425 176.346 176.870 -0.165 0.000 0.968 152 L CA -0.310 54.422 54.840 -0.180 0.000 0.827 152 L CB 2.264 44.210 42.059 -0.189 0.000 1.317 152 L HN 1.225 nan 8.230 nan 0.000 0.407 153 T N -1.003 113.413 114.554 -0.231 0.000 2.831 153 T HA 0.632 5.012 4.350 0.051 0.000 0.287 153 T C -1.524 173.002 174.700 -0.291 0.000 1.070 153 T CA -0.639 61.375 62.100 -0.144 0.000 1.010 153 T CB 1.324 70.159 68.868 -0.054 0.000 1.264 153 T HN 0.521 nan 8.240 nan 0.000 0.532 154 W N 0.829 122.117 121.300 -0.020 0.000 2.683 154 W HA 0.547 5.236 4.660 0.047 0.000 0.329 154 W C -0.154 176.360 176.519 -0.007 0.000 1.037 154 W CA -0.436 56.900 57.345 -0.015 0.000 1.232 154 W CB 1.027 30.472 29.460 -0.024 0.000 1.390 154 W HN 0.818 nan 8.180 nan 0.000 0.465 155 N N 1.841 120.675 118.700 0.224 0.000 2.716 155 N HA -0.241 4.529 4.740 0.051 0.000 0.250 155 N C 0.104 175.664 175.510 0.082 0.000 1.033 155 N CA 1.731 54.863 53.050 0.136 0.000 0.727 155 N CB -1.715 36.859 38.487 0.144 0.000 0.950 155 N HN 0.517 nan 8.380 nan 0.000 0.541 156 S N -2.954 112.774 115.700 0.048 0.000 3.682 156 S HA -0.116 4.384 4.470 0.051 0.000 0.354 156 S C 1.434 176.054 174.600 0.032 0.000 1.034 156 S CA 1.661 59.873 58.200 0.020 0.000 1.084 156 S CB -1.626 61.582 63.200 0.014 0.000 0.903 156 S HN 1.626 nan 8.310 nan 0.000 0.470 157 G N -0.042 108.791 108.800 0.056 0.000 2.253 157 G HA2 -0.382 3.609 3.960 0.051 0.000 0.251 157 G HA3 -0.382 3.609 3.960 0.051 0.000 0.251 157 G C 1.059 175.989 174.900 0.050 0.000 0.998 157 G CA 0.969 46.100 45.100 0.052 0.000 0.621 157 G HN 1.756 nan 8.290 nan 0.000 0.524 158 S N -0.899 114.832 115.700 0.051 0.000 2.442 158 S HA 0.316 4.816 4.470 0.051 0.000 0.236 158 S C 0.956 175.582 174.600 0.043 0.000 1.007 158 S CA 1.371 59.596 58.200 0.042 0.000 0.965 158 S CB 0.212 63.437 63.200 0.042 0.000 0.773 158 S HN 1.046 nan 8.310 nan 0.000 0.504 159 L N 0.758 122.023 121.223 0.069 0.000 2.317 159 L HA 0.658 5.029 4.340 0.051 0.000 0.281 159 L C 0.253 177.153 176.870 0.050 0.000 1.024 159 L CA 0.088 54.958 54.840 0.049 0.000 0.810 159 L CB 1.946 44.050 42.059 0.075 0.000 1.240 159 L HN 0.162 nan 8.230 nan 0.000 0.427 160 S N -0.260 115.434 115.700 -0.010 0.000 3.352 160 S HA 0.112 4.612 4.470 0.051 0.000 0.242 160 S C 0.122 174.676 174.600 -0.076 0.000 1.075 160 S CA -0.191 57.999 58.200 -0.017 0.000 1.026 160 S CB 0.075 63.271 63.200 -0.007 0.000 1.009 160 S HN 0.521 nan 8.310 nan 0.000 0.429 161 S N 1.512 117.164 115.700 -0.081 0.000 2.533 161 S HA 0.462 4.963 4.470 0.051 0.000 0.282 161 S C 1.146 175.649 174.600 -0.162 0.000 1.304 161 S CA 0.719 58.854 58.200 -0.107 0.000 1.063 161 S CB 0.575 63.730 63.200 -0.076 0.000 0.881 161 S HN 1.150 nan 8.310 nan 0.000 0.493 162 G N 1.640 110.312 108.800 -0.213 0.000 2.160 162 G HA2 -0.209 3.781 3.960 0.051 0.000 0.244 162 G HA3 -0.209 3.781 3.960 0.051 0.000 0.244 162 G C -0.114 174.564 174.900 -0.370 0.000 1.022 162 G CA -0.067 44.871 45.100 -0.271 0.000 0.741 162 G HN 0.704 nan 8.290 nan 0.000 0.508 163 V N 1.824 121.502 119.914 -0.393 0.000 2.435 163 V HA 0.596 4.746 4.120 0.051 0.000 0.290 163 V C -0.113 175.720 176.094 -0.435 0.000 1.030 163 V CA -0.931 61.180 62.300 -0.314 0.000 0.881 163 V CB 1.653 33.413 31.823 -0.105 0.000 0.983 163 V HN 0.358 nan 8.190 nan 0.000 0.445 164 H N 2.224 121.249 119.070 -0.076 0.000 2.800 164 H HA 0.409 4.995 4.556 0.051 0.000 0.322 164 H C -0.472 174.666 175.328 -0.318 0.000 0.979 164 H CA -0.371 55.511 56.048 -0.277 0.000 1.277 164 H CB 1.962 31.498 29.762 -0.377 0.000 1.484 164 H HN 0.526 nan 8.280 nan 0.000 0.512 165 T N 5.004 119.454 114.554 -0.174 0.000 2.756 165 T HA 0.305 4.685 4.350 0.051 0.000 0.290 165 T C 0.199 174.798 174.700 -0.168 0.000 0.985 165 T CA -0.450 61.623 62.100 -0.046 0.000 0.955 165 T CB 0.106 68.993 68.868 0.032 0.000 0.930 165 T HN 0.172 nan 8.240 nan 0.000 0.451 166 F N 3.802 123.821 119.950 0.115 0.000 2.375 166 F HA 0.392 4.943 4.527 0.040 0.000 0.333 166 F C -1.632 174.217 175.800 0.081 0.000 1.104 166 F CA -2.438 55.616 58.000 0.091 0.000 1.149 166 F CB 0.131 39.181 39.000 0.083 0.000 1.190 166 F HN 0.340 nan 8.300 nan 0.000 0.533 167 P HA 0.046 nan 4.420 nan 0.000 0.263 167 P C -0.780 176.637 177.300 0.194 0.000 1.175 167 P CA -0.025 63.177 63.100 0.169 0.000 0.761 167 P CB 0.290 32.075 31.700 0.142 0.000 0.794 168 A N 3.117 126.035 122.820 0.164 0.000 2.425 168 A HA 0.499 4.850 4.320 0.051 0.000 0.242 168 A C 0.210 177.923 177.584 0.215 0.000 1.077 168 A CA -0.025 52.128 52.037 0.193 0.000 0.781 168 A CB 0.038 19.137 19.000 0.165 0.000 1.020 168 A HN 0.485 nan 8.150 nan 0.000 0.494 169 V N -0.164 119.889 119.914 0.232 0.000 3.114 169 V HA 0.670 4.821 4.120 0.051 0.000 0.308 169 V C -0.403 175.749 176.094 0.097 0.000 1.168 169 V CA -1.068 61.339 62.300 0.177 0.000 1.015 169 V CB 1.415 33.293 31.823 0.092 0.000 1.050 169 V HN 0.795 nan 8.190 nan 0.000 0.433 170 L N 3.021 124.229 121.223 -0.025 0.000 2.349 170 L HA 0.516 4.887 4.340 0.051 0.000 0.275 170 L C 0.063 176.858 176.870 -0.125 0.000 1.115 170 L CA 0.089 54.806 54.840 -0.205 0.000 0.820 170 L CB 1.161 43.080 42.059 -0.234 0.000 1.135 170 L HN 0.938 nan 8.230 nan 0.000 0.445 171 Q N 4.115 123.823 119.800 -0.155 0.000 2.303 171 Q HA 0.317 4.688 4.340 0.051 0.000 0.267 171 Q C -0.310 175.616 176.000 -0.123 0.000 1.011 171 Q CA -0.230 55.513 55.803 -0.100 0.000 0.740 171 Q CB 1.803 30.503 28.738 -0.063 0.000 1.250 171 Q HN 0.882 nan 8.270 nan 0.000 0.458 172 S N 3.955 119.593 115.700 -0.105 0.000 4.150 172 S HA -0.270 4.231 4.470 0.051 0.000 0.575 172 S C -0.010 174.490 174.600 -0.167 0.000 1.878 172 S CA 1.961 60.093 58.200 -0.113 0.000 4.245 172 S CB -1.152 61.992 63.200 -0.094 0.000 0.231 172 S HN 0.891 nan 8.310 nan 0.000 0.469 173 D N 1.791 122.073 120.400 -0.197 0.000 2.571 173 D HA 0.496 5.167 4.640 0.051 0.000 0.239 173 D C -0.441 175.675 176.300 -0.308 0.000 1.267 173 D CA 0.023 53.857 54.000 -0.276 0.000 0.823 173 D CB 0.142 40.770 40.800 -0.287 0.000 1.056 173 D HN 0.267 nan 8.370 nan 0.000 0.494 174 L N 0.008 121.075 121.223 -0.260 0.000 2.333 174 L HA 0.509 4.880 4.340 0.051 0.000 0.269 174 L C -0.691 175.958 176.870 -0.370 0.000 1.010 174 L CA -1.245 53.463 54.840 -0.220 0.000 0.818 174 L CB 1.142 43.136 42.059 -0.108 0.000 1.306 174 L HN -0.118 nan 8.230 nan 0.000 0.430 175 Y N 0.009 120.074 120.300 -0.392 0.000 2.323 175 Y HA 0.404 4.979 4.550 0.041 0.000 0.331 175 Y C 0.403 175.911 175.900 -0.653 0.000 1.092 175 Y CA -0.221 57.517 58.100 -0.603 0.000 1.150 175 Y CB 1.864 39.791 38.460 -0.889 0.000 1.200 175 Y HN 0.423 nan 8.280 nan 0.000 0.472 176 T N 5.435 119.941 114.554 -0.080 0.000 2.863 176 T HA 0.684 5.065 4.350 0.051 0.000 0.285 176 T C -1.201 173.618 174.700 0.199 0.000 1.009 176 T CA -0.649 61.502 62.100 0.085 0.000 0.989 176 T CB 1.130 70.037 68.868 0.066 0.000 1.004 176 T HN 0.464 nan 8.240 nan 0.000 0.455 177 L N 0.491 121.890 121.223 0.294 0.000 2.403 177 L HA 1.012 5.383 4.340 0.051 0.000 0.253 177 L C -0.684 176.312 176.870 0.210 0.000 1.045 177 L CA -0.892 54.100 54.840 0.252 0.000 0.845 177 L CB 1.723 43.950 42.059 0.279 0.000 1.447 177 L HN 0.688 nan 8.230 nan 0.000 0.411 178 S N -0.087 115.758 115.700 0.241 0.000 2.618 178 S HA 0.935 5.435 4.470 0.051 0.000 0.277 178 S C -0.723 174.106 174.600 0.382 0.000 1.138 178 S CA -0.305 58.046 58.200 0.252 0.000 0.844 178 S CB 1.424 64.729 63.200 0.176 0.000 1.127 178 S HN 1.244 nan 8.310 nan 0.000 0.474 179 S N 0.282 116.206 115.700 0.373 0.000 2.556 179 S HA 0.834 5.335 4.470 0.051 0.000 0.271 179 S C -1.187 173.732 174.600 0.532 0.000 1.135 179 S CA -0.248 58.227 58.200 0.457 0.000 0.858 179 S CB 1.476 64.900 63.200 0.373 0.000 1.114 179 S HN 1.659 nan 8.310 nan 0.000 0.468 180 S N 1.528 117.500 115.700 0.452 0.000 2.570 180 S HA 0.868 5.368 4.470 0.051 0.000 0.286 180 S C -1.186 173.342 174.600 -0.121 0.000 1.099 180 S CA -0.697 57.638 58.200 0.225 0.000 0.913 180 S CB 1.504 64.850 63.200 0.243 0.000 1.085 180 S HN 1.235 nan 8.310 nan 0.000 0.480 181 V N 1.349 120.973 119.914 -0.483 0.000 2.841 181 V HA 0.799 4.950 4.120 0.051 0.000 0.310 181 V C -1.202 174.613 176.094 -0.466 0.000 1.090 181 V CA -0.022 61.844 62.300 -0.723 0.000 0.930 181 V CB 2.188 33.099 31.823 -1.521 0.000 1.014 181 V HN 1.154 nan 8.190 nan 0.000 0.425 182 T N 5.794 120.147 114.554 -0.335 0.000 2.848 182 T HA 0.770 5.151 4.350 0.051 0.000 0.285 182 T C -0.673 173.915 174.700 -0.187 0.000 0.995 182 T CA -0.244 61.724 62.100 -0.219 0.000 0.970 182 T CB 1.442 70.234 68.868 -0.127 0.000 0.976 182 T HN 1.251 nan 8.240 nan 0.000 0.441 183 V N -0.004 119.825 119.914 -0.142 0.000 3.182 183 V HA 0.813 4.963 4.120 0.051 0.000 0.308 183 V C 0.121 176.197 176.094 -0.030 0.000 1.240 183 V CA -1.083 61.168 62.300 -0.082 0.000 1.063 183 V CB 1.450 33.232 31.823 -0.069 0.000 1.076 183 V HN 0.758 nan 8.190 nan 0.000 0.446 184 T N 0.650 115.202 114.554 -0.004 0.000 2.900 184 T HA 0.247 4.628 4.350 0.051 0.000 0.307 184 T C 1.408 176.138 174.700 0.051 0.000 1.065 184 T CA 0.541 62.651 62.100 0.017 0.000 1.105 184 T CB 0.899 69.775 68.868 0.014 0.000 0.979 184 T HN 1.326 nan 8.240 nan 0.000 0.544 185 S N 2.511 118.244 115.700 0.056 0.000 2.399 185 S HA -0.058 4.442 4.470 0.051 0.000 0.231 185 S C 1.468 176.115 174.600 0.080 0.000 1.022 185 S CA 0.537 58.790 58.200 0.089 0.000 0.983 185 S CB -0.176 63.066 63.200 0.071 0.000 0.803 185 S HN 0.632 nan 8.310 nan 0.000 0.480 186 S N 1.595 117.325 115.700 0.050 0.000 4.085 186 S HA 0.342 4.843 4.470 0.051 0.000 0.189 186 S C 0.451 175.077 174.600 0.044 0.000 1.392 186 S CA -0.025 58.196 58.200 0.035 0.000 0.972 186 S CB -0.523 62.690 63.200 0.022 0.000 1.482 186 S HN 0.604 nan 8.310 nan 0.000 0.446 187 T N -0.962 113.635 114.554 0.072 0.000 3.739 187 T HA 0.078 4.458 4.350 0.051 0.000 0.306 187 T C -0.882 173.913 174.700 0.158 0.000 0.912 187 T CA -0.447 61.710 62.100 0.094 0.000 1.117 187 T CB 0.014 68.937 68.868 0.092 0.000 1.129 187 T HN 0.569 nan 8.240 nan 0.000 0.514 188 W N 4.511 125.804 121.300 -0.012 0.000 2.736 188 W HA 0.570 5.262 4.660 0.054 0.000 0.335 188 W C -2.392 174.126 176.519 -0.002 0.000 1.059 188 W CA -2.097 55.245 57.345 -0.006 0.000 1.226 188 W CB 1.721 31.172 29.460 -0.014 0.000 1.416 188 W HN -0.139 nan 8.180 nan 0.000 0.505 189 P HA 0.005 nan 4.420 nan 0.000 0.249 189 P C 0.840 177.808 177.300 -0.554 0.000 1.544 189 P CA 0.512 62.802 63.100 -1.350 0.000 0.932 189 P CB 0.003 30.780 31.700 -1.538 0.000 1.524 190 S N -1.728 113.820 115.700 -0.254 0.000 2.387 190 S HA -0.059 4.442 4.470 0.051 0.000 0.226 190 S C 1.147 175.703 174.600 -0.073 0.000 1.026 190 S CA 0.470 58.593 58.200 -0.128 0.000 0.972 190 S CB -0.486 62.678 63.200 -0.060 0.000 0.814 190 S HN 0.107 nan 8.310 nan 0.000 0.477 191 Q N 1.460 121.247 119.800 -0.021 0.000 2.194 191 Q HA 0.590 4.960 4.340 0.051 0.000 0.245 191 Q C -0.323 175.728 176.000 0.086 0.000 0.993 191 Q CA -0.376 55.451 55.803 0.040 0.000 0.930 191 Q CB 1.513 30.300 28.738 0.082 0.000 1.238 191 Q HN 0.512 nan 8.270 nan 0.000 0.486 192 S N -0.362 115.413 115.700 0.124 0.000 2.501 192 S HA 0.741 5.241 4.470 0.051 0.000 0.301 192 S C -0.331 174.417 174.600 0.248 0.000 1.096 192 S CA -0.733 57.576 58.200 0.181 0.000 1.063 192 S CB 0.587 63.854 63.200 0.113 0.000 1.042 192 S HN 0.472 nan 8.310 nan 0.000 0.494 193 I N 2.750 123.523 120.570 0.339 0.000 2.466 193 I HA 0.262 4.462 4.170 0.051 0.000 0.279 193 I C -0.379 175.934 176.117 0.327 0.000 1.033 193 I CA -0.323 61.166 61.300 0.315 0.000 1.123 193 I CB 1.837 39.976 38.000 0.231 0.000 1.237 193 I HN 0.615 nan 8.210 nan 0.000 0.460 194 T N 4.667 119.384 114.554 0.270 0.000 2.795 194 T HA 0.188 4.569 4.350 0.051 0.000 0.282 194 T C -0.486 174.280 174.700 0.111 0.000 0.980 194 T CA -0.250 61.954 62.100 0.174 0.000 1.012 194 T CB 1.323 70.249 68.868 0.097 0.000 0.936 194 T HN 0.617 nan 8.240 nan 0.000 0.457 195 c N 5.350 123.885 118.600 -0.108 0.000 2.273 195 c HA 0.569 5.169 4.570 0.051 0.000 0.328 195 c C -0.221 173.672 174.090 -0.328 0.000 1.275 195 c CA -0.906 55.108 56.329 -0.524 0.000 1.704 195 c CB -1.636 40.448 42.510 -0.710 0.000 2.326 195 c HN 0.929 nan 8.230 nan 0.000 0.517 196 N N 3.810 122.314 118.700 -0.327 0.000 2.392 196 N HA 0.716 5.487 4.740 0.051 0.000 0.283 196 N C -1.333 174.048 175.510 -0.216 0.000 1.003 196 N CA -0.516 52.413 53.050 -0.201 0.000 0.892 196 N CB 1.899 40.309 38.487 -0.129 0.000 1.193 196 N HN 0.467 nan 8.380 nan 0.000 0.487 197 V N 0.621 120.432 119.914 -0.172 0.000 2.808 197 V HA 0.859 5.010 4.120 0.051 0.000 0.308 197 V C -0.771 175.245 176.094 -0.130 0.000 1.099 197 V CA -0.782 61.416 62.300 -0.171 0.000 0.920 197 V CB 1.734 33.441 31.823 -0.194 0.000 1.014 197 V HN 0.814 nan 8.190 nan 0.000 0.425 198 A N 2.122 124.867 122.820 -0.125 0.000 2.413 198 A HA 0.855 5.206 4.320 0.051 0.000 0.307 198 A C -0.757 176.783 177.584 -0.073 0.000 1.087 198 A CA -0.456 51.525 52.037 -0.092 0.000 0.750 198 A CB 1.498 20.444 19.000 -0.090 0.000 1.296 198 A HN 1.049 nan 8.150 nan 0.000 0.423 199 H N 2.862 121.836 119.070 -0.161 0.000 2.562 199 H HA 0.221 4.806 4.556 0.049 0.000 0.230 199 H C -2.275 172.992 175.328 -0.102 0.000 1.415 199 H CA -1.488 54.456 56.048 -0.173 0.000 1.454 199 H CB 1.208 30.848 29.762 -0.203 0.000 1.716 199 H HN 0.376 nan 8.280 nan 0.000 0.538 200 P HA -0.272 nan 4.420 nan 0.000 0.222 200 P C 1.520 178.634 177.300 -0.310 0.000 1.159 200 P CA 2.574 65.530 63.100 -0.239 0.000 0.920 200 P CB 0.009 31.596 31.700 -0.189 0.000 0.793 201 A N -0.323 122.197 122.820 -0.500 0.000 1.978 201 A HA -0.188 4.162 4.320 0.051 0.000 0.220 201 A C 2.119 179.568 177.584 -0.224 0.000 1.170 201 A CA 2.404 54.231 52.037 -0.349 0.000 0.636 201 A CB -1.347 17.448 19.000 -0.342 0.000 0.810 201 A HN 0.418 nan 8.150 nan 0.000 0.448 202 S N -2.391 113.162 115.700 -0.244 0.000 2.557 202 S HA 0.320 4.820 4.470 0.051 0.000 0.223 202 S C 0.612 175.204 174.600 -0.014 0.000 0.969 202 S CA 0.706 58.906 58.200 -0.000 0.000 0.927 202 S CB -0.166 63.151 63.200 0.195 0.000 0.806 202 S HN 0.802 nan 8.310 nan 0.000 0.489 203 S N 0.332 115.989 115.700 -0.072 0.000 3.382 203 S HA -0.142 4.359 4.470 0.051 0.000 0.293 203 S C 0.200 174.782 174.600 -0.031 0.000 1.262 203 S CA 1.086 59.255 58.200 -0.052 0.000 0.969 203 S CB -2.401 60.780 63.200 -0.031 0.000 1.136 203 S HN 0.753 nan 8.310 nan 0.000 0.635 204 T N 2.067 116.612 114.554 -0.014 0.000 2.780 204 T HA 0.475 4.856 4.350 0.051 0.000 0.294 204 T C -0.035 174.651 174.700 -0.025 0.000 0.949 204 T CA -0.040 62.062 62.100 0.003 0.000 1.074 204 T CB 1.116 70.016 68.868 0.053 0.000 0.910 204 T HN 0.294 nan 8.240 nan 0.000 0.501 205 K N 3.008 123.388 120.400 -0.034 0.000 2.545 205 K HA 0.604 4.955 4.320 0.051 0.000 0.252 205 K C -1.552 175.018 176.600 -0.050 0.000 0.948 205 K CA -0.560 55.698 56.287 -0.048 0.000 0.827 205 K CB 1.196 33.669 32.500 -0.044 0.000 1.128 205 K HN 0.355 nan 8.250 nan 0.000 0.429 206 V N 3.111 122.984 119.914 -0.068 0.000 2.604 206 V HA 0.411 4.562 4.120 0.051 0.000 0.305 206 V C -1.061 174.987 176.094 -0.077 0.000 1.043 206 V CA -0.910 61.349 62.300 -0.068 0.000 0.888 206 V CB 2.036 33.808 31.823 -0.086 0.000 0.995 206 V HN 0.751 nan 8.190 nan 0.000 0.429 207 D N 3.432 123.799 120.400 -0.056 0.000 2.440 207 D HA 0.390 5.061 4.640 0.051 0.000 0.239 207 D C -0.503 175.777 176.300 -0.034 0.000 1.084 207 D CA -0.537 53.431 54.000 -0.054 0.000 0.843 207 D CB 2.167 42.949 40.800 -0.030 0.000 1.097 207 D HN 0.356 nan 8.370 nan 0.000 0.531 208 K N 2.214 122.585 120.400 -0.047 0.000 2.473 208 K HA 0.169 4.519 4.320 0.051 0.000 0.246 208 K C -0.286 176.341 176.600 0.045 0.000 1.011 208 K CA -0.646 55.638 56.287 -0.004 0.000 0.984 208 K CB 0.640 33.128 32.500 -0.020 0.000 1.250 208 K HN 0.084 nan 8.250 nan 0.000 0.454 209 K N 3.656 124.105 120.400 0.081 0.000 2.436 209 K HA 0.111 4.461 4.320 0.051 0.000 0.275 209 K C -0.431 176.281 176.600 0.186 0.000 0.999 209 K CA -0.260 56.112 56.287 0.142 0.000 0.980 209 K CB 0.417 32.993 32.500 0.127 0.000 0.919 209 K HN 0.457 nan 8.250 nan 0.000 0.484 210 I N 3.158 123.893 120.570 0.274 0.000 2.488 210 I HA 0.203 4.404 4.170 0.051 0.000 0.299 210 I C -0.040 176.334 176.117 0.429 0.000 0.984 210 I CA 0.086 61.576 61.300 0.316 0.000 1.250 210 I CB 1.632 39.794 38.000 0.270 0.000 1.389 210 I HN 0.600 nan 8.210 nan 0.000 0.488 211 E N 5.525 125.950 120.200 0.376 0.000 2.340 211 E HA 0.459 4.839 4.350 0.051 0.000 0.273 211 E C -2.474 174.325 176.600 0.332 0.000 0.891 211 E CA -1.854 54.728 56.400 0.303 0.000 0.757 211 E CB 1.948 31.736 29.700 0.147 0.000 1.231 211 E HN 0.336 nan 8.360 nan 0.000 0.439 212 P HA 0.117 nan 4.420 nan 0.000 0.275 212 P C -0.491 176.882 177.300 0.121 0.000 1.228 212 P CA -0.127 63.078 63.100 0.176 0.000 0.786 212 P CB 0.965 32.599 31.700 -0.109 0.000 0.927 213 R N 0.000 120.580 120.500 0.133 0.000 2.786 213 R HA 0.000 4.371 4.340 0.051 0.000 0.208 213 R CA 0.000 56.151 56.100 0.084 0.000 0.921 213 R CB 0.000 30.349 30.300 0.082 0.000 0.687 213 R HN 0.000 nan 8.270 nan 0.000 0.535