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 3bk6_1_A DATA FIRST_RESID 55 DATA SEQUENCE MIFEKAVIVD LRTQVLDVPV QETITKDNVP VRVNAVVYFR VVDPVKAVTQ DATA SEQUENCE VKNYIMATSQ ISQTTLRSVI GQAHLDELLS ERDKLNMQLQ RIIDEATDPW DATA SEQUENCE GIKVTAVEIK DVELPAGMQK AMARQAEAER ERRARITLAE AERQAAEKLR DATA SEQUENCE EAAEIISEHP MALQLRTLQT 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 55 M HA 0.000 nan 4.480 nan 0.000 0.227 55 M C 0.000 176.142 176.300 -0.263 0.000 1.140 55 M CA 0.000 55.143 55.300 -0.262 0.000 0.988 55 M CB 0.000 32.298 32.600 -0.503 0.000 1.302 56 I N 1.583 121.964 120.570 -0.316 0.000 2.328 56 I HA 0.421 4.596 4.170 0.009 0.000 0.287 56 I C -1.384 174.558 176.117 -0.291 0.000 1.012 56 I CA -0.222 60.958 61.300 -0.199 0.000 1.195 56 I CB 0.745 38.691 38.000 -0.090 0.000 1.350 56 I HN 0.328 nan 8.210 nan 0.000 0.464 57 F N 5.151 125.104 119.950 0.005 0.000 2.378 57 F HA 0.436 4.963 4.527 0.000 0.000 0.325 57 F C 0.485 176.290 175.800 0.009 0.000 1.097 57 F CA -0.309 57.695 58.000 0.007 0.000 1.079 57 F CB 1.165 40.169 39.000 0.008 0.000 1.240 57 F HN 0.404 nan 8.300 nan 0.000 0.519 58 E N 0.560 120.903 120.200 0.238 0.000 2.352 58 E HA 0.311 4.666 4.350 0.009 0.000 0.280 58 E C -1.741 174.934 176.600 0.126 0.000 0.930 58 E CA -1.184 55.297 56.400 0.136 0.000 0.765 58 E CB 1.393 31.142 29.700 0.083 0.000 1.219 58 E HN 0.425 nan 8.360 nan 0.000 0.434 59 K N 1.619 122.077 120.400 0.097 0.000 2.472 59 K HA 0.195 4.520 4.320 0.009 0.000 0.280 59 K C -0.064 176.596 176.600 0.099 0.000 1.028 59 K CA 0.367 56.708 56.287 0.090 0.000 1.045 59 K CB 0.637 33.187 32.500 0.084 0.000 0.902 59 K HN 0.578 nan 8.250 nan 0.000 0.478 60 A N 3.038 125.911 122.820 0.089 0.000 2.440 60 A HA 0.153 4.478 4.320 0.009 0.000 0.251 60 A C 0.128 177.766 177.584 0.089 0.000 1.089 60 A CA -0.560 51.526 52.037 0.081 0.000 0.779 60 A CB 0.516 19.554 19.000 0.064 0.000 1.022 60 A HN 0.502 nan 8.150 nan 0.000 0.492 61 V N 5.857 125.819 119.914 0.080 0.000 2.267 61 V HA 0.140 4.265 4.120 0.009 0.000 0.254 61 V C 0.342 176.450 176.094 0.025 0.000 1.144 61 V CA -0.205 62.135 62.300 0.066 0.000 0.992 61 V CB -0.739 31.099 31.823 0.026 0.000 1.199 61 V HN 0.698 nan 8.190 nan 0.000 0.493 62 I N 2.222 122.814 120.570 0.035 0.000 2.577 62 I HA 0.528 4.703 4.170 0.009 0.000 0.305 62 I C 0.381 176.505 176.117 0.011 0.000 0.986 62 I CA -0.750 60.561 61.300 0.018 0.000 1.189 62 I CB 1.485 39.498 38.000 0.022 0.000 1.355 62 I HN 0.069 nan 8.210 nan 0.000 0.476 63 V N 4.481 124.397 119.914 0.004 0.000 2.780 63 V HA -0.149 3.976 4.120 0.009 0.000 0.301 63 V C 0.582 176.681 176.094 0.008 0.000 1.168 63 V CA 0.933 63.236 62.300 0.005 0.000 1.305 63 V CB -0.666 31.159 31.823 0.004 0.000 0.858 63 V HN 0.736 nan 8.190 nan 0.000 0.502 64 D N 3.632 124.037 120.400 0.008 0.000 2.255 64 D HA 0.262 4.907 4.640 0.009 0.000 0.249 64 D C 0.478 176.773 176.300 -0.009 0.000 1.078 64 D CA -0.455 53.543 54.000 -0.004 0.000 0.896 64 D CB 2.059 42.846 40.800 -0.022 0.000 1.194 64 D HN 0.238 nan 8.370 nan 0.000 0.429 65 L N 1.679 122.894 121.223 -0.013 0.000 2.262 65 L HA 0.177 4.522 4.340 0.009 0.000 0.197 65 L C 1.117 177.975 176.870 -0.019 0.000 1.073 65 L CA 1.134 55.966 54.840 -0.012 0.000 0.800 65 L CB -0.146 41.907 42.059 -0.010 0.000 0.987 65 L HN 0.196 nan 8.230 nan 0.000 0.470 66 R N -1.226 119.258 120.500 -0.028 0.000 2.668 66 R HA 0.400 4.745 4.340 0.009 0.000 0.279 66 R C -0.368 175.897 176.300 -0.059 0.000 0.976 66 R CA -0.553 55.526 56.100 -0.034 0.000 0.978 66 R CB 1.347 31.631 30.300 -0.028 0.000 1.133 66 R HN -0.060 nan 8.270 nan 0.000 0.484 67 T N 3.115 117.636 114.554 -0.055 0.000 2.849 67 T HA -0.089 4.266 4.350 0.009 0.000 0.289 67 T C 0.091 174.701 174.700 -0.149 0.000 1.010 67 T CA 0.742 62.793 62.100 -0.081 0.000 1.161 67 T CB 0.147 69.010 68.868 -0.008 0.000 0.989 67 T HN 0.340 nan 8.240 nan 0.000 0.523 68 Q N 1.578 121.147 119.800 -0.384 0.000 2.260 68 Q HA 0.525 4.870 4.340 0.009 0.000 0.238 68 Q C -0.667 175.068 176.000 -0.443 0.000 0.948 68 Q CA -0.647 54.840 55.803 -0.526 0.000 0.895 68 Q CB 1.441 29.612 28.738 -0.946 0.000 1.218 68 Q HN 0.395 nan 8.270 nan 0.000 0.470 69 V N 3.251 123.078 119.914 -0.146 0.000 2.525 69 V HA 0.359 4.484 4.120 0.009 0.000 0.299 69 V C -1.052 175.100 176.094 0.096 0.000 1.034 69 V CA -0.772 61.515 62.300 -0.021 0.000 0.863 69 V CB 1.620 33.435 31.823 -0.014 0.000 0.999 69 V HN 0.548 nan 8.190 nan 0.000 0.423 70 L N 3.737 125.051 121.223 0.152 0.000 2.346 70 L HA 0.746 5.091 4.340 0.009 0.000 0.276 70 L C -0.577 176.276 176.870 -0.027 0.000 1.006 70 L CA 0.054 54.954 54.840 0.099 0.000 0.817 70 L CB 2.042 44.183 42.059 0.136 0.000 1.272 70 L HN 0.503 nan 8.230 nan 0.000 0.421 71 D N 4.029 124.411 120.400 -0.029 0.000 2.295 71 D HA 0.234 4.880 4.640 0.009 0.000 0.248 71 D C -0.424 175.854 176.300 -0.036 0.000 1.154 71 D CA -0.021 53.954 54.000 -0.042 0.000 0.857 71 D CB 1.954 42.738 40.800 -0.028 0.000 1.117 71 D HN 0.435 nan 8.370 nan 0.000 0.468 72 V N 5.647 125.537 119.914 -0.039 0.000 2.439 72 V HA 0.124 4.249 4.120 0.009 0.000 0.271 72 V C -1.648 174.433 176.094 -0.021 0.000 1.040 72 V CA -1.286 60.996 62.300 -0.029 0.000 1.002 72 V CB 0.431 32.239 31.823 -0.026 0.000 1.000 72 V HN 0.385 nan 8.190 nan 0.000 0.477 73 P HA 0.056 nan 4.420 nan 0.000 0.268 73 P C 0.090 177.383 177.300 -0.011 0.000 1.208 73 P CA -0.069 63.022 63.100 -0.015 0.000 0.777 73 P CB 0.664 32.355 31.700 -0.016 0.000 0.875 74 V N 2.784 122.693 119.914 -0.008 0.000 2.720 74 V HA -0.110 4.015 4.120 0.009 0.000 0.307 74 V C 0.924 177.015 176.094 -0.005 0.000 1.071 74 V CA 0.990 63.287 62.300 -0.005 0.000 1.199 74 V CB -0.478 31.343 31.823 -0.004 0.000 0.900 74 V HN 0.555 nan 8.190 nan 0.000 0.494 75 Q N 2.877 122.675 119.800 -0.004 0.000 2.345 75 Q HA 0.496 4.841 4.340 0.009 0.000 0.268 75 Q C -0.605 175.393 176.000 -0.003 0.000 1.054 75 Q CA -0.560 55.240 55.803 -0.004 0.000 0.835 75 Q CB 2.466 31.202 28.738 -0.004 0.000 1.339 75 Q HN 0.757 nan 8.270 nan 0.000 0.447 76 E N 1.149 121.347 120.200 -0.003 0.000 2.156 76 E HA 0.465 4.820 4.350 0.009 0.000 0.279 76 E C -1.273 175.325 176.600 -0.003 0.000 0.965 76 E CA -0.117 56.282 56.400 -0.002 0.000 0.789 76 E CB 1.325 31.024 29.700 -0.002 0.000 1.098 76 E HN 0.522 nan 8.360 nan 0.000 0.397 77 T N 3.121 117.673 114.554 -0.004 0.000 2.786 77 T HA 0.389 4.744 4.350 0.009 0.000 0.316 77 T C -1.304 173.393 174.700 -0.006 0.000 1.503 77 T CA -0.666 61.431 62.100 -0.006 0.000 1.019 77 T CB 0.688 69.552 68.868 -0.007 0.000 1.415 77 T HN 0.384 nan 8.240 nan 0.000 0.496 78 I N 3.604 124.168 120.570 -0.010 0.000 2.385 78 I HA 0.351 4.526 4.170 0.009 0.000 0.294 78 I C 1.410 177.515 176.117 -0.020 0.000 0.988 78 I CA -0.920 60.373 61.300 -0.011 0.000 1.265 78 I CB 1.807 39.801 38.000 -0.011 0.000 1.388 78 I HN 0.849 nan 8.210 nan 0.000 0.480 79 T N 1.641 116.184 114.554 -0.018 0.000 2.726 79 T HA 0.098 4.453 4.350 0.009 0.000 0.294 79 T C 0.995 175.657 174.700 -0.063 0.000 1.013 79 T CA -0.435 61.644 62.100 -0.035 0.000 0.996 79 T CB 1.509 70.368 68.868 -0.015 0.000 1.016 79 T HN 0.753 nan 8.240 nan 0.000 0.529 80 K N 0.223 120.544 120.400 -0.132 0.000 1.965 80 K HA -0.246 4.080 4.320 0.009 0.000 0.214 80 K C 1.841 178.360 176.600 -0.135 0.000 1.046 80 K CA 1.812 57.985 56.287 -0.189 0.000 0.944 80 K CB -0.646 31.625 32.500 -0.383 0.000 0.726 80 K HN 0.762 nan 8.250 nan 0.000 0.441 81 D N 0.654 120.958 120.400 -0.159 0.000 7.761 81 D HA -0.312 4.333 4.640 0.009 0.000 0.203 81 D C 0.127 176.451 176.300 0.041 0.000 2.081 81 D CA 2.057 56.095 54.000 0.064 0.000 0.670 81 D CB -0.191 40.681 40.800 0.119 0.000 0.650 81 D HN 0.541 nan 8.370 nan 0.000 0.940 82 N N -2.665 116.037 118.700 0.004 0.000 3.076 82 N HA -0.146 4.599 4.740 0.009 0.000 0.234 82 N C -1.160 174.356 175.510 0.009 0.000 0.996 82 N CA 0.782 53.836 53.050 0.007 0.000 0.944 82 N CB -1.063 37.433 38.487 0.015 0.000 1.093 82 N HN 0.142 nan 8.380 nan 0.000 0.546 83 V N 2.436 122.356 119.914 0.010 0.000 2.398 83 V HA 0.467 4.592 4.120 0.009 0.000 0.286 83 V C -1.806 174.291 176.094 0.005 0.000 1.026 83 V CA -1.277 61.029 62.300 0.011 0.000 0.868 83 V CB 1.935 33.769 31.823 0.018 0.000 0.982 83 V HN -0.057 nan 8.190 nan 0.000 0.443 84 P HA 0.317 nan 4.420 nan 0.000 0.271 84 P C -1.066 176.236 177.300 0.003 0.000 1.218 84 P CA 0.054 63.155 63.100 0.002 0.000 0.780 84 P CB 1.512 33.213 31.700 0.002 0.000 0.901 85 V N 1.836 121.751 119.914 0.002 0.000 3.120 85 V HA 0.514 4.639 4.120 0.009 0.000 0.303 85 V C -0.159 175.937 176.094 0.002 0.000 1.238 85 V CA -0.991 61.311 62.300 0.004 0.000 1.008 85 V CB 2.313 34.139 31.823 0.004 0.000 1.064 85 V HN 0.433 nan 8.190 nan 0.000 0.434 86 R N 0.902 121.403 120.500 0.003 0.000 2.437 86 R HA 0.887 5.232 4.340 0.009 0.000 0.310 86 R C -1.602 174.700 176.300 0.004 0.000 0.955 86 R CA -0.557 55.544 56.100 0.002 0.000 0.851 86 R CB 2.188 32.489 30.300 0.002 0.000 1.161 86 R HN 0.617 nan 8.270 nan 0.000 0.446 87 V N 3.046 122.961 119.914 0.003 0.000 2.808 87 V HA 0.454 4.579 4.120 0.009 0.000 0.308 87 V C -0.770 175.325 176.094 0.002 0.000 1.099 87 V CA -1.154 61.149 62.300 0.004 0.000 0.920 87 V CB 1.950 33.776 31.823 0.005 0.000 1.014 87 V HN 0.927 nan 8.190 nan 0.000 0.425 88 N N 2.114 120.816 118.700 0.003 0.000 2.761 88 N HA 0.968 5.713 4.740 0.009 0.000 0.283 88 N C -0.629 174.881 175.510 -0.000 0.000 1.377 88 N CA -0.175 52.875 53.050 -0.001 0.000 0.791 88 N CB 2.471 40.956 38.487 -0.003 0.000 1.540 88 N HN 1.122 nan 8.380 nan 0.000 0.539 89 A N -1.224 121.592 122.820 -0.008 0.000 2.457 89 A HA 0.645 4.970 4.320 0.009 0.000 0.305 89 A C -1.957 175.605 177.584 -0.036 0.000 1.110 89 A CA -0.468 51.564 52.037 -0.007 0.000 0.616 89 A CB 0.546 19.547 19.000 0.002 0.000 1.371 89 A HN 0.531 nan 8.150 nan 0.000 0.525 90 V N 0.252 120.131 119.914 -0.059 0.000 2.686 90 V HA 0.545 4.670 4.120 0.009 0.000 0.306 90 V C -0.909 175.042 176.094 -0.238 0.000 1.065 90 V CA -0.510 61.683 62.300 -0.178 0.000 0.894 90 V CB 1.769 33.461 31.823 -0.219 0.000 1.004 90 V HN 0.833 nan 8.190 nan 0.000 0.424 91 V N 5.552 125.323 119.914 -0.237 0.000 2.394 91 V HA 0.460 4.585 4.120 0.009 0.000 0.282 91 V C -1.036 174.958 176.094 -0.167 0.000 1.031 91 V CA -0.611 61.618 62.300 -0.118 0.000 0.881 91 V CB 1.345 33.166 31.823 -0.004 0.000 0.982 91 V HN 0.753 nan 8.190 nan 0.000 0.451 92 Y N 6.322 126.738 120.300 0.194 0.000 2.342 92 Y HA 0.673 5.228 4.550 0.009 0.000 0.338 92 Y C 0.009 176.060 175.900 0.251 0.000 0.965 92 Y CA -0.684 57.523 58.100 0.178 0.000 1.159 92 Y CB 1.064 39.569 38.460 0.074 0.000 1.157 92 Y HN 0.690 nan 8.280 nan 0.000 0.486 93 F N 0.181 120.235 119.950 0.173 0.000 2.790 93 F HA 0.884 5.415 4.527 0.006 0.000 0.337 93 F C -1.257 174.617 175.800 0.124 0.000 1.163 93 F CA -1.666 56.414 58.000 0.134 0.000 0.997 93 F CB 2.138 41.215 39.000 0.129 0.000 1.437 93 F HN 0.236 nan 8.300 nan 0.000 0.512 94 R N 1.536 122.141 120.500 0.175 0.000 2.792 94 R HA 0.404 4.749 4.340 0.009 0.000 0.285 94 R C -2.309 174.113 176.300 0.204 0.000 1.207 94 R CA -0.558 55.571 56.100 0.048 0.000 1.091 94 R CB 1.940 32.264 30.300 0.040 0.000 1.263 94 R HN 0.760 nan 8.270 nan 0.000 0.403 95 V N 5.472 125.505 119.914 0.199 0.000 2.434 95 V HA -0.012 4.113 4.120 0.009 0.000 0.281 95 V C 1.031 177.154 176.094 0.050 0.000 1.005 95 V CA 0.503 62.871 62.300 0.113 0.000 1.089 95 V CB 1.285 33.120 31.823 0.020 0.000 0.978 95 V HN 0.634 nan 8.190 nan 0.000 0.474 96 V N 3.064 123.004 119.914 0.044 0.000 3.565 96 V HA 0.201 4.326 4.120 0.009 0.000 0.260 96 V C 0.487 176.588 176.094 0.011 0.000 1.231 96 V CA 0.736 63.053 62.300 0.028 0.000 1.100 96 V CB 0.246 32.090 31.823 0.034 0.000 0.807 96 V HN 0.970 nan 8.190 nan 0.000 0.454 97 D N -0.503 119.897 120.400 0.000 0.000 2.337 97 D HA 0.230 4.875 4.640 0.009 0.000 0.238 97 D C -2.316 173.967 176.300 -0.028 0.000 1.331 97 D CA -1.364 52.633 54.000 -0.006 0.000 0.967 97 D CB 1.985 42.789 40.800 0.006 0.000 1.382 97 D HN -0.003 nan 8.370 nan 0.000 0.549 98 P HA -0.081 nan 4.420 nan 0.000 0.220 98 P C 1.603 178.871 177.300 -0.053 0.000 1.148 98 P CA 0.382 63.440 63.100 -0.070 0.000 0.803 98 P CB 0.512 32.189 31.700 -0.039 0.000 0.782 99 V N 0.907 120.807 119.914 -0.023 0.000 2.261 99 V HA -0.242 3.883 4.120 0.009 0.000 0.246 99 V C 2.367 178.459 176.094 -0.004 0.000 1.047 99 V CA 1.792 64.087 62.300 -0.009 0.000 1.015 99 V CB -1.076 30.748 31.823 0.001 0.000 0.642 99 V HN 0.154 nan 8.190 nan 0.000 0.446 100 K N 0.736 121.140 120.400 0.007 0.000 2.057 100 K HA -0.124 4.202 4.320 0.009 0.000 0.207 100 K C 2.315 178.937 176.600 0.038 0.000 1.049 100 K CA 1.567 57.878 56.287 0.040 0.000 0.931 100 K CB -0.538 32.001 32.500 0.065 0.000 0.714 100 K HN 0.465 nan 8.250 nan 0.000 0.440 101 A N 1.206 124.007 122.820 -0.032 0.000 2.019 101 A HA -0.098 4.227 4.320 0.009 0.000 0.219 101 A C 2.350 179.878 177.584 -0.093 0.000 1.164 101 A CA 1.370 53.325 52.037 -0.135 0.000 0.644 101 A CB -0.355 18.377 19.000 -0.447 0.000 0.805 101 A HN 0.089 nan 8.150 nan 0.000 0.449 102 V N -1.962 117.919 119.914 -0.055 0.000 2.685 102 V HA -0.080 4.046 4.120 0.009 0.000 0.244 102 V C 2.545 178.633 176.094 -0.010 0.000 1.054 102 V CA 2.042 64.334 62.300 -0.013 0.000 1.076 102 V CB -0.615 31.205 31.823 -0.005 0.000 0.725 102 V HN 0.510 nan 8.190 nan 0.000 0.467 103 T N -0.635 113.916 114.554 -0.005 0.000 2.942 103 T HA -0.091 4.264 4.350 0.009 0.000 0.265 103 T C 1.756 176.456 174.700 0.001 0.000 1.062 103 T CA 1.062 63.163 62.100 0.002 0.000 1.139 103 T CB -0.050 68.825 68.868 0.012 0.000 0.883 103 T HN 0.362 nan 8.240 nan 0.000 0.468 104 Q N -0.103 119.701 119.800 0.007 0.000 2.352 104 Q HA 0.346 4.691 4.340 0.009 0.000 0.212 104 Q C 0.413 176.361 176.000 -0.086 0.000 0.888 104 Q CA 0.140 55.961 55.803 0.030 0.000 0.934 104 Q CB 0.948 29.784 28.738 0.165 0.000 1.093 104 Q HN 0.420 nan 8.270 nan 0.000 0.523 105 V N -0.850 118.938 119.914 -0.210 0.000 3.159 105 V HA 0.356 4.481 4.120 0.009 0.000 0.308 105 V C 0.401 176.367 176.094 -0.213 0.000 1.190 105 V CA -0.652 61.426 62.300 -0.369 0.000 1.037 105 V CB 2.633 33.895 31.823 -0.935 0.000 1.060 105 V HN -0.190 nan 8.190 nan 0.000 0.437 106 K N 1.967 122.253 120.400 -0.191 0.000 2.029 106 K HA 0.124 4.449 4.320 0.009 0.000 0.205 106 K C 0.475 177.021 176.600 -0.090 0.000 1.042 106 K CA 1.371 57.592 56.287 -0.110 0.000 0.949 106 K CB -0.043 32.401 32.500 -0.093 0.000 0.740 106 K HN 0.745 nan 8.250 nan 0.000 0.442 107 N N 0.722 119.340 118.700 -0.137 0.000 2.696 107 N HA 0.007 4.752 4.740 0.009 0.000 0.246 107 N C 0.570 175.943 175.510 -0.228 0.000 1.057 107 N CA -0.410 52.562 53.050 -0.130 0.000 0.867 107 N CB 0.126 38.530 38.487 -0.137 0.000 1.141 107 N HN 0.170 nan 8.380 nan 0.000 0.517 108 Y N 3.140 123.273 120.300 -0.277 0.000 2.172 108 Y HA -0.302 4.253 4.550 0.009 0.000 0.280 108 Y C 1.216 177.006 175.900 -0.184 0.000 1.209 108 Y CA 1.289 59.210 58.100 -0.299 0.000 1.171 108 Y CB -0.376 38.010 38.460 -0.124 0.000 0.965 108 Y HN 0.328 nan 8.280 nan 0.000 0.520 109 I N 0.778 120.709 120.570 -1.065 0.000 2.127 109 I HA -0.324 3.851 4.170 0.009 0.000 0.241 109 I C 2.571 178.471 176.117 -0.361 0.000 1.075 109 I CA 2.001 62.867 61.300 -0.723 0.000 1.334 109 I CB -1.109 36.541 38.000 -0.582 0.000 1.040 109 I HN 0.476 nan 8.210 nan 0.000 0.405 110 M N -0.038 119.388 119.600 -0.290 0.000 2.156 110 M HA -0.124 4.361 4.480 0.009 0.000 0.264 110 M C 2.457 178.654 176.300 -0.171 0.000 1.067 110 M CA 1.717 56.903 55.300 -0.190 0.000 1.131 110 M CB -0.336 32.173 32.600 -0.152 0.000 1.368 110 M HN 0.249 nan 8.290 nan 0.000 0.416 111 A N 0.201 122.865 122.820 -0.261 0.000 1.884 111 A HA -0.234 4.091 4.320 0.009 0.000 0.219 111 A C 2.151 179.761 177.584 0.042 0.000 1.197 111 A CA 2.661 54.521 52.037 -0.295 0.000 0.637 111 A CB -1.444 16.962 19.000 -0.990 0.000 0.827 111 A HN 0.487 nan 8.150 nan 0.000 0.450 112 T N -0.555 114.074 114.554 0.124 0.000 2.684 112 T HA -0.174 4.182 4.350 0.009 0.000 0.267 112 T C 2.238 176.949 174.700 0.019 0.000 1.036 112 T CA 1.724 63.927 62.100 0.171 0.000 1.148 112 T CB -0.494 68.348 68.868 -0.044 0.000 0.863 112 T HN 0.523 nan 8.240 nan 0.000 0.436 113 S N 0.246 115.911 115.700 -0.058 0.000 2.372 113 S HA -0.218 4.257 4.470 0.009 0.000 0.227 113 S C 2.188 176.780 174.600 -0.013 0.000 1.044 113 S CA 1.312 59.481 58.200 -0.052 0.000 1.050 113 S CB -0.374 62.781 63.200 -0.075 0.000 0.901 113 S HN 0.350 nan 8.310 nan 0.000 0.447 114 Q N 0.956 120.758 119.800 0.003 0.000 1.927 114 Q HA -0.142 4.203 4.340 0.009 0.000 0.210 114 Q C 2.320 178.350 176.000 0.050 0.000 1.001 114 Q CA 2.135 57.954 55.803 0.026 0.000 0.862 114 Q CB -1.099 27.658 28.738 0.032 0.000 0.934 114 Q HN 0.810 nan 8.270 nan 0.000 0.420 115 I N -0.232 120.400 120.570 0.104 0.000 2.236 115 I HA -0.288 3.887 4.170 0.009 0.000 0.249 115 I C 2.302 178.437 176.117 0.030 0.000 1.102 115 I CA 1.425 62.770 61.300 0.074 0.000 1.365 115 I CB -0.722 37.321 38.000 0.072 0.000 1.051 115 I HN -0.068 nan 8.210 nan 0.000 0.420 116 S N 0.732 116.446 115.700 0.023 0.000 2.359 116 S HA -0.241 4.234 4.470 0.009 0.000 0.223 116 S C 2.045 176.645 174.600 0.001 0.000 1.039 116 S CA 1.921 60.122 58.200 0.002 0.000 1.042 116 S CB -0.413 62.780 63.200 -0.012 0.000 0.915 116 S HN 0.612 nan 8.310 nan 0.000 0.439 117 Q N 0.348 120.149 119.800 0.001 0.000 2.030 117 Q HA -0.124 4.221 4.340 0.009 0.000 0.204 117 Q C 2.355 178.356 176.000 0.002 0.000 0.986 117 Q CA 1.720 57.523 55.803 -0.001 0.000 0.843 117 Q CB -1.062 27.674 28.738 -0.003 0.000 0.904 117 Q HN 0.437 nan 8.270 nan 0.000 0.420 118 T N 1.412 115.970 114.554 0.008 0.000 2.624 118 T HA -0.198 4.157 4.350 0.009 0.000 0.268 118 T C 2.057 176.758 174.700 0.002 0.000 1.041 118 T CA 2.119 64.223 62.100 0.007 0.000 1.159 118 T CB -0.595 68.282 68.868 0.015 0.000 0.863 118 T HN 0.428 nan 8.240 nan 0.000 0.434 119 T N 2.327 116.882 114.554 0.002 0.000 2.674 119 T HA -0.061 4.294 4.350 0.009 0.000 0.265 119 T C 1.913 176.611 174.700 -0.003 0.000 1.039 119 T CA 1.114 63.212 62.100 -0.003 0.000 1.150 119 T CB -0.612 68.253 68.868 -0.005 0.000 0.864 119 T HN 0.144 nan 8.240 nan 0.000 0.427 120 L N 1.461 122.683 121.223 -0.001 0.000 2.042 120 L HA -0.045 4.300 4.340 0.009 0.000 0.210 120 L C 2.522 179.390 176.870 -0.003 0.000 1.076 120 L CA 1.820 56.659 54.840 -0.001 0.000 0.749 120 L CB -0.624 41.435 42.059 -0.001 0.000 0.893 120 L HN 0.108 nan 8.230 nan 0.000 0.432 121 R N -0.931 119.566 120.500 -0.004 0.000 2.082 121 R HA -0.198 4.147 4.340 0.009 0.000 0.234 121 R C 2.547 178.841 176.300 -0.009 0.000 1.136 121 R CA 1.967 58.063 56.100 -0.006 0.000 0.935 121 R CB -0.871 29.426 30.300 -0.005 0.000 0.842 121 R HN 0.493 nan 8.270 nan 0.000 0.430 122 S N -0.606 115.090 115.700 -0.008 0.000 2.359 122 S HA -0.151 4.325 4.470 0.009 0.000 0.223 122 S C 1.960 176.552 174.600 -0.014 0.000 1.039 122 S CA 1.700 59.893 58.200 -0.011 0.000 1.042 122 S CB -0.409 62.786 63.200 -0.008 0.000 0.915 122 S HN 0.269 nan 8.310 nan 0.000 0.439 123 V N 1.661 121.568 119.914 -0.011 0.000 2.287 123 V HA -0.186 3.939 4.120 0.009 0.000 0.248 123 V C 2.293 178.378 176.094 -0.016 0.000 1.053 123 V CA 2.202 64.495 62.300 -0.011 0.000 1.027 123 V CB -0.621 31.200 31.823 -0.004 0.000 0.646 123 V HN 0.517 nan 8.190 nan 0.000 0.447 124 I N 0.311 120.873 120.570 -0.013 0.000 2.226 124 I HA -0.175 4.000 4.170 0.009 0.000 0.245 124 I C 2.597 178.695 176.117 -0.032 0.000 1.100 124 I CA 1.575 62.865 61.300 -0.017 0.000 1.374 124 I CB -0.999 36.995 38.000 -0.010 0.000 1.057 124 I HN 0.403 nan 8.210 nan 0.000 0.413 125 G N 0.308 109.090 108.800 -0.031 0.000 2.649 125 G HA2 -0.324 3.641 3.960 0.009 0.000 0.220 125 G HA3 -0.324 3.641 3.960 0.009 0.000 0.220 125 G C 1.258 176.120 174.900 -0.063 0.000 1.189 125 G CA 0.781 45.857 45.100 -0.040 0.000 0.777 125 G HN 0.460 nan 8.290 nan 0.000 0.602 126 Q N 0.803 120.568 119.800 -0.058 0.000 2.294 126 Q HA 0.589 4.934 4.340 0.009 0.000 0.256 126 Q C 0.125 176.068 176.000 -0.095 0.000 0.907 126 Q CA -0.078 55.679 55.803 -0.076 0.000 0.954 126 Q CB 0.440 29.151 28.738 -0.045 0.000 1.102 126 Q HN 0.453 nan 8.270 nan 0.000 0.429 127 A N 0.088 122.839 122.820 -0.115 0.000 2.449 127 A HA 0.518 4.843 4.320 0.009 0.000 0.302 127 A C -1.237 176.268 177.584 -0.132 0.000 1.048 127 A CA -0.765 51.218 52.037 -0.091 0.000 0.708 127 A CB 0.946 19.931 19.000 -0.024 0.000 1.274 127 A HN 0.269 nan 8.150 nan 0.000 0.410 128 H N 2.143 121.215 119.070 0.004 0.000 2.610 128 H HA 0.131 4.692 4.556 0.009 0.000 0.336 128 H C 1.312 176.642 175.328 0.004 0.000 1.087 128 H CA -0.070 55.980 56.048 0.003 0.000 1.405 128 H CB 1.687 31.451 29.762 0.003 0.000 1.460 128 H HN 0.731 nan 8.280 nan 0.000 0.538 129 L N 3.005 124.301 121.223 0.122 0.000 2.082 129 L HA -0.301 4.044 4.340 0.009 0.000 0.223 129 L C 1.618 178.530 176.870 0.070 0.000 1.086 129 L CA 2.145 57.028 54.840 0.073 0.000 0.793 129 L CB -0.671 41.423 42.059 0.058 0.000 0.896 129 L HN 0.667 nan 8.230 nan 0.000 0.441 130 D N -1.153 119.298 120.400 0.085 0.000 2.309 130 D HA -0.158 4.487 4.640 0.009 0.000 0.212 130 D C 1.987 178.317 176.300 0.051 0.000 0.968 130 D CA 1.036 55.068 54.000 0.052 0.000 0.882 130 D CB 0.071 40.887 40.800 0.027 0.000 0.918 130 D HN 0.625 nan 8.370 nan 0.000 0.503 131 E N -0.638 119.605 120.200 0.071 0.000 2.216 131 E HA -0.031 4.324 4.350 0.009 0.000 0.192 131 E C 2.062 178.685 176.600 0.038 0.000 0.988 131 E CA 0.307 56.739 56.400 0.054 0.000 0.834 131 E CB 0.127 29.866 29.700 0.064 0.000 0.772 131 E HN 0.365 nan 8.360 nan 0.000 0.479 132 L N 0.490 121.734 121.223 0.036 0.000 2.141 132 L HA -0.107 4.238 4.340 0.009 0.000 0.209 132 L C 2.152 179.037 176.870 0.025 0.000 1.094 132 L CA 0.908 55.764 54.840 0.027 0.000 0.763 132 L CB -0.356 41.717 42.059 0.023 0.000 0.908 132 L HN 0.180 nan 8.230 nan 0.000 0.437 133 L N -1.930 119.309 121.223 0.026 0.000 2.446 133 L HA 0.067 4.413 4.340 0.009 0.000 0.219 133 L C 1.643 178.525 176.870 0.019 0.000 1.116 133 L CA 0.301 55.154 54.840 0.021 0.000 0.844 133 L CB 0.026 42.096 42.059 0.019 0.000 0.970 133 L HN 0.072 nan 8.230 nan 0.000 0.457 134 S N -1.676 114.036 115.700 0.021 0.000 2.744 134 S HA 0.152 4.627 4.470 0.009 0.000 0.265 134 S C 0.390 175.001 174.600 0.018 0.000 1.065 134 S CA -0.285 57.925 58.200 0.017 0.000 1.191 134 S CB 0.948 64.156 63.200 0.014 0.000 1.150 134 S HN 0.248 nan 8.310 nan 0.000 0.646 135 E N 1.291 121.504 120.200 0.021 0.000 3.651 135 E HA 0.313 4.668 4.350 0.009 0.000 0.220 135 E C 0.485 177.098 176.600 0.022 0.000 1.222 135 E CA -0.245 56.167 56.400 0.020 0.000 1.114 135 E CB 0.522 30.236 29.700 0.023 0.000 1.278 135 E HN -0.065 nan 8.360 nan 0.000 0.412 136 R N 0.592 121.105 120.500 0.022 0.000 2.057 136 R HA -0.101 4.244 4.340 0.009 0.000 0.229 136 R C 1.482 177.797 176.300 0.025 0.000 1.136 136 R CA 1.086 57.201 56.100 0.025 0.000 0.952 136 R CB -0.368 29.947 30.300 0.026 0.000 0.848 136 R HN 0.376 nan 8.270 nan 0.000 0.430 137 D N 0.882 121.295 120.400 0.022 0.000 2.157 137 D HA -0.189 4.456 4.640 0.009 0.000 0.191 137 D C 1.630 177.942 176.300 0.020 0.000 1.004 137 D CA 1.606 55.618 54.000 0.020 0.000 0.854 137 D CB 0.114 40.923 40.800 0.015 0.000 0.936 137 D HN 0.177 nan 8.370 nan 0.000 0.446 138 K N -0.444 119.967 120.400 0.019 0.000 2.103 138 K HA 0.018 4.343 4.320 0.009 0.000 0.204 138 K C 2.272 178.884 176.600 0.020 0.000 1.052 138 K CA 0.210 56.508 56.287 0.018 0.000 0.945 138 K CB 0.018 32.528 32.500 0.017 0.000 0.722 138 K HN 0.154 nan 8.250 nan 0.000 0.443 139 L N 1.609 122.845 121.223 0.022 0.000 1.989 139 L HA -0.248 4.097 4.340 0.009 0.000 0.211 139 L C 1.794 178.679 176.870 0.025 0.000 1.071 139 L CA 1.578 56.431 54.840 0.022 0.000 0.749 139 L CB -0.655 41.418 42.059 0.023 0.000 0.890 139 L HN 0.355 nan 8.230 nan 0.000 0.431 140 N N -0.290 118.429 118.700 0.032 0.000 2.166 140 N HA -0.244 4.501 4.740 0.009 0.000 0.186 140 N C 1.766 177.299 175.510 0.038 0.000 1.019 140 N CA 1.444 54.519 53.050 0.041 0.000 0.856 140 N CB -0.340 38.179 38.487 0.054 0.000 0.993 140 N HN 0.400 nan 8.380 nan 0.000 0.426 141 M N 1.240 120.858 119.600 0.030 0.000 2.067 141 M HA -0.204 4.282 4.480 0.009 0.000 0.260 141 M C 1.893 178.205 176.300 0.019 0.000 1.069 141 M CA 1.518 56.833 55.300 0.024 0.000 1.117 141 M CB -0.148 32.463 32.600 0.019 0.000 1.334 141 M HN 0.056 nan 8.290 nan 0.000 0.407 142 Q N 0.392 120.202 119.800 0.016 0.000 2.156 142 Q HA -0.252 4.093 4.340 0.009 0.000 0.211 142 Q C 2.053 178.059 176.000 0.011 0.000 0.995 142 Q CA 2.078 57.888 55.803 0.011 0.000 0.877 142 Q CB -0.536 28.208 28.738 0.011 0.000 0.920 142 Q HN 0.577 nan 8.270 nan 0.000 0.416 143 L N 0.277 121.510 121.223 0.017 0.000 2.093 143 L HA -0.193 4.152 4.340 0.009 0.000 0.208 143 L C 2.774 179.656 176.870 0.020 0.000 1.085 143 L CA 0.935 55.786 54.840 0.017 0.000 0.755 143 L CB -0.422 41.651 42.059 0.024 0.000 0.904 143 L HN 0.348 nan 8.230 nan 0.000 0.435 144 Q N 0.617 120.435 119.800 0.030 0.000 2.046 144 Q HA -0.252 4.093 4.340 0.009 0.000 0.200 144 Q C 2.257 178.266 176.000 0.015 0.000 0.975 144 Q CA 1.560 57.384 55.803 0.035 0.000 0.836 144 Q CB -0.026 28.742 28.738 0.049 0.000 0.896 144 Q HN 0.240 nan 8.270 nan 0.000 0.428 145 R N 0.612 121.117 120.500 0.008 0.000 2.115 145 R HA -0.162 4.183 4.340 0.009 0.000 0.239 145 R C 2.281 178.570 176.300 -0.017 0.000 1.133 145 R CA 2.221 58.318 56.100 -0.004 0.000 0.935 145 R CB -0.906 29.393 30.300 -0.002 0.000 0.853 145 R HN 0.399 nan 8.270 nan 0.000 0.433 146 I N -0.359 120.201 120.570 -0.017 0.000 2.286 146 I HA -0.172 4.003 4.170 0.009 0.000 0.245 146 I C 2.234 178.323 176.117 -0.047 0.000 1.104 146 I CA 1.166 62.448 61.300 -0.030 0.000 1.397 146 I CB -0.176 37.811 38.000 -0.022 0.000 1.072 146 I HN 0.163 nan 8.210 nan 0.000 0.417 147 I N 0.316 120.864 120.570 -0.036 0.000 2.500 147 I HA -0.221 3.954 4.170 0.009 0.000 0.252 147 I C 2.142 178.214 176.117 -0.074 0.000 1.142 147 I CA 1.052 62.322 61.300 -0.050 0.000 1.451 147 I CB -0.298 37.690 38.000 -0.021 0.000 1.093 147 I HN 0.268 nan 8.210 nan 0.000 0.430 148 D N 1.051 121.423 120.400 -0.047 0.000 2.123 148 D HA -0.239 4.406 4.640 0.009 0.000 0.200 148 D C 1.979 178.219 176.300 -0.099 0.000 0.976 148 D CA 1.342 55.313 54.000 -0.048 0.000 0.831 148 D CB 0.149 40.944 40.800 -0.010 0.000 0.974 148 D HN 0.276 nan 8.370 nan 0.000 0.469 149 E N 0.455 120.599 120.200 -0.094 0.000 2.031 149 E HA -0.124 4.231 4.350 0.009 0.000 0.193 149 E C 1.942 178.432 176.600 -0.184 0.000 0.994 149 E CA 1.885 58.218 56.400 -0.111 0.000 0.800 149 E CB -0.647 29.004 29.700 -0.081 0.000 0.752 149 E HN 0.194 nan 8.360 nan 0.000 0.447 150 A N -0.542 122.154 122.820 -0.207 0.000 2.024 150 A HA -0.173 4.152 4.320 0.009 0.000 0.220 150 A C 2.418 179.652 177.584 -0.583 0.000 1.164 150 A CA 2.030 53.885 52.037 -0.303 0.000 0.643 150 A CB -0.917 17.937 19.000 -0.242 0.000 0.806 150 A HN 0.375 nan 8.150 nan 0.000 0.451 151 T N -0.756 113.476 114.554 -0.537 0.000 3.081 151 T HA 0.023 4.379 4.350 0.009 0.000 0.250 151 T C 0.907 175.251 174.700 -0.594 0.000 1.100 151 T CA 0.761 62.411 62.100 -0.751 0.000 1.038 151 T CB -0.259 68.408 68.868 -0.334 0.000 0.962 151 T HN 0.483 nan 8.240 nan 0.000 0.516 152 D N 1.476 121.640 120.400 -0.393 0.000 2.213 152 D HA 0.022 4.668 4.640 0.009 0.000 0.205 152 D C -0.790 175.409 176.300 -0.168 0.000 0.961 152 D CA 0.394 54.272 54.000 -0.203 0.000 0.853 152 D CB -1.430 39.296 40.800 -0.124 0.000 0.967 152 D HN 0.300 nan 8.370 nan 0.000 0.496 153 P HA -0.173 nan 4.420 nan 0.000 0.219 153 P C 0.862 178.244 177.300 0.137 0.000 1.151 153 P CA 1.149 64.203 63.100 -0.075 0.000 0.850 153 P CB -0.202 31.434 31.700 -0.107 0.000 0.784 154 W N -2.101 119.198 121.300 -0.001 0.000 3.278 154 W HA 0.505 5.171 4.660 0.010 0.000 0.308 154 W C 1.275 177.771 176.519 -0.039 0.000 1.253 154 W CA 0.408 57.747 57.345 -0.010 0.000 1.759 154 W CB -1.394 28.076 29.460 0.017 0.000 1.093 154 W HN 0.135 nan 8.180 nan 0.000 0.648 155 G N 1.140 110.014 108.800 0.124 0.000 2.132 155 G HA2 -0.257 3.708 3.960 0.009 0.000 0.228 155 G HA3 -0.257 3.708 3.960 0.009 0.000 0.228 155 G C -0.418 174.518 174.900 0.061 0.000 1.000 155 G CA -0.399 44.736 45.100 0.059 0.000 0.693 155 G HN -0.004 nan 8.290 nan 0.000 0.515 156 I N 0.669 121.294 120.570 0.092 0.000 2.336 156 I HA 0.423 4.599 4.170 0.009 0.000 0.292 156 I C 0.472 176.648 176.117 0.098 0.000 0.991 156 I CA -1.890 59.493 61.300 0.139 0.000 1.227 156 I CB 1.631 39.742 38.000 0.185 0.000 1.366 156 I HN 0.197 nan 8.210 nan 0.000 0.466 157 K N 5.939 126.415 120.400 0.126 0.000 2.262 157 K HA 0.501 4.826 4.320 0.009 0.000 0.282 157 K C -1.119 175.576 176.600 0.160 0.000 1.066 157 K CA -0.381 55.967 56.287 0.102 0.000 0.901 157 K CB 0.741 33.286 32.500 0.075 0.000 1.089 157 K HN 0.406 nan 8.250 nan 0.000 0.476 158 V N 4.740 124.728 119.914 0.123 0.000 2.432 158 V HA 0.074 4.199 4.120 0.009 0.000 0.275 158 V C 0.904 177.075 176.094 0.129 0.000 1.043 158 V CA -0.297 62.099 62.300 0.161 0.000 0.925 158 V CB 1.304 33.191 31.823 0.107 0.000 0.985 158 V HN 0.993 nan 8.190 nan 0.000 0.466 159 T N 3.283 117.937 114.554 0.166 0.000 2.925 159 T HA 0.410 4.765 4.350 0.009 0.000 0.245 159 T C 0.490 175.262 174.700 0.120 0.000 1.025 159 T CA 1.096 63.269 62.100 0.122 0.000 1.149 159 T CB 0.366 69.310 68.868 0.126 0.000 0.866 159 T HN 0.853 nan 8.240 nan 0.000 0.437 160 A N -0.077 122.864 122.820 0.202 0.000 2.609 160 A HA 0.700 5.025 4.320 0.009 0.000 0.291 160 A C -1.875 175.871 177.584 0.269 0.000 1.096 160 A CA -0.518 51.636 52.037 0.195 0.000 0.684 160 A CB 1.602 20.696 19.000 0.158 0.000 1.282 160 A HN 0.065 nan 8.150 nan 0.000 0.412 161 V N 1.896 121.925 119.914 0.192 0.000 2.501 161 V HA 0.286 4.411 4.120 0.009 0.000 0.277 161 V C -0.788 175.385 176.094 0.132 0.000 1.004 161 V CA -0.340 62.050 62.300 0.149 0.000 0.862 161 V CB 1.053 32.923 31.823 0.079 0.000 1.035 161 V HN 0.892 nan 8.190 nan 0.000 0.448 162 E N 4.226 124.533 120.200 0.179 0.000 2.200 162 E HA 0.503 4.858 4.350 0.009 0.000 0.283 162 E C -0.266 176.381 176.600 0.080 0.000 1.015 162 E CA -0.633 55.846 56.400 0.131 0.000 0.819 162 E CB 2.191 31.997 29.700 0.176 0.000 1.081 162 E HN 0.537 nan 8.360 nan 0.000 0.397 163 I N 3.581 124.184 120.570 0.054 0.000 2.826 163 I HA -0.177 3.998 4.170 0.009 0.000 0.295 163 I C 1.548 177.688 176.117 0.039 0.000 1.213 163 I CA 0.776 62.097 61.300 0.036 0.000 1.436 163 I CB 0.381 38.398 38.000 0.029 0.000 1.348 163 I HN 0.630 nan 8.210 nan 0.000 0.570 164 K N 4.918 125.335 120.400 0.028 0.000 2.103 164 K HA 0.066 4.392 4.320 0.009 0.000 0.215 164 K C -0.008 176.606 176.600 0.023 0.000 1.027 164 K CA 0.446 56.750 56.287 0.028 0.000 0.953 164 K CB 0.252 32.764 32.500 0.020 0.000 0.904 164 K HN 0.564 nan 8.250 nan 0.000 0.454 165 D N 0.998 121.408 120.400 0.017 0.000 2.185 165 D HA 0.261 4.906 4.640 0.009 0.000 0.247 165 D C -1.015 175.292 176.300 0.013 0.000 1.027 165 D CA -0.373 53.636 54.000 0.015 0.000 0.861 165 D CB 2.457 43.264 40.800 0.012 0.000 1.202 165 D HN -0.078 nan 8.370 nan 0.000 0.453 166 V N 1.985 121.907 119.914 0.013 0.000 2.513 166 V HA 0.316 4.441 4.120 0.009 0.000 0.299 166 V C -0.049 176.052 176.094 0.010 0.000 1.035 166 V CA -0.604 61.703 62.300 0.012 0.000 0.889 166 V CB 1.994 33.825 31.823 0.014 0.000 0.988 166 V HN 0.422 nan 8.190 nan 0.000 0.440 167 E N 4.421 124.626 120.200 0.009 0.000 2.248 167 E HA 0.717 5.072 4.350 0.009 0.000 0.267 167 E C -1.535 175.069 176.600 0.007 0.000 0.877 167 E CA -0.689 55.716 56.400 0.008 0.000 0.759 167 E CB 2.735 32.439 29.700 0.006 0.000 1.182 167 E HN 0.456 nan 8.360 nan 0.000 0.418 168 L N 1.807 123.035 121.223 0.008 0.000 2.323 168 L HA 0.557 4.902 4.340 0.009 0.000 0.265 168 L C -2.296 174.578 176.870 0.007 0.000 1.012 168 L CA -2.429 52.416 54.840 0.008 0.000 0.820 168 L CB 0.855 42.920 42.059 0.010 0.000 1.334 168 L HN 0.309 nan 8.230 nan 0.000 0.427 169 P HA 0.019 nan 4.420 nan 0.000 0.263 169 P C -0.731 176.572 177.300 0.006 0.000 1.168 169 P CA 0.006 63.109 63.100 0.006 0.000 0.759 169 P CB 0.384 32.087 31.700 0.006 0.000 0.782 170 A N 2.616 125.438 122.820 0.005 0.000 2.388 170 A HA 0.522 4.847 4.320 0.009 0.000 0.257 170 A C 1.516 179.103 177.584 0.005 0.000 1.095 170 A CA 0.530 52.570 52.037 0.005 0.000 0.791 170 A CB -0.389 18.614 19.000 0.004 0.000 1.029 170 A HN 0.855 nan 8.150 nan 0.000 0.489 171 G N 1.075 109.878 108.800 0.005 0.000 2.383 171 G HA2 -0.333 3.632 3.960 0.009 0.000 0.229 171 G HA3 -0.333 3.632 3.960 0.009 0.000 0.229 171 G C 1.366 176.270 174.900 0.005 0.000 1.089 171 G CA 0.705 45.807 45.100 0.005 0.000 0.640 171 G HN 0.627 nan 8.290 nan 0.000 0.510 172 M N 0.251 119.854 119.600 0.006 0.000 2.226 172 M HA -0.219 4.266 4.480 0.009 0.000 0.257 172 M C 2.544 178.848 176.300 0.007 0.000 1.070 172 M CA 2.836 58.140 55.300 0.007 0.000 1.087 172 M CB -0.562 32.043 32.600 0.008 0.000 1.278 172 M HN 0.557 nan 8.290 nan 0.000 0.426 173 Q N -0.108 119.696 119.800 0.007 0.000 2.291 173 Q HA -0.207 4.138 4.340 0.009 0.000 0.206 173 Q C 1.747 177.750 176.000 0.006 0.000 0.976 173 Q CA 1.448 57.255 55.803 0.007 0.000 0.875 173 Q CB 0.106 28.849 28.738 0.008 0.000 0.927 173 Q HN 0.468 nan 8.270 nan 0.000 0.450 174 K N -0.261 120.142 120.400 0.005 0.000 2.002 174 K HA -0.140 4.185 4.320 0.009 0.000 0.209 174 K C 2.026 178.628 176.600 0.004 0.000 1.048 174 K CA 1.301 57.591 56.287 0.005 0.000 0.930 174 K CB -0.191 32.312 32.500 0.004 0.000 0.714 174 K HN 0.192 nan 8.250 nan 0.000 0.438 175 A N 1.223 124.046 122.820 0.005 0.000 1.865 175 A HA -0.206 4.120 4.320 0.009 0.000 0.217 175 A C 2.157 179.743 177.584 0.004 0.000 1.191 175 A CA 1.777 53.817 52.037 0.004 0.000 0.623 175 A CB -0.566 18.436 19.000 0.005 0.000 0.826 175 A HN 0.215 nan 8.150 nan 0.000 0.444 176 M N -0.688 118.915 119.600 0.005 0.000 2.267 176 M HA -0.174 4.312 4.480 0.009 0.000 0.263 176 M C 2.415 178.718 176.300 0.004 0.000 1.063 176 M CA 1.229 56.532 55.300 0.006 0.000 1.090 176 M CB -0.447 32.157 32.600 0.007 0.000 1.392 176 M HN 0.562 nan 8.290 nan 0.000 0.422 177 A N 0.429 123.251 122.820 0.004 0.000 1.840 177 A HA -0.098 4.228 4.320 0.009 0.000 0.214 177 A C 2.148 179.733 177.584 0.003 0.000 1.198 177 A CA 1.073 53.112 52.037 0.004 0.000 0.608 177 A CB -0.527 18.476 19.000 0.004 0.000 0.839 177 A HN 0.344 nan 8.150 nan 0.000 0.443 178 R N -0.616 119.886 120.500 0.003 0.000 2.115 178 R HA -0.226 4.119 4.340 0.009 0.000 0.239 178 R C 2.466 178.767 176.300 0.002 0.000 1.133 178 R CA 1.918 58.019 56.100 0.002 0.000 0.935 178 R CB -0.525 29.776 30.300 0.002 0.000 0.853 178 R HN 0.740 nan 8.270 nan 0.000 0.433 179 Q N -0.159 119.642 119.800 0.002 0.000 2.508 179 Q HA -0.099 4.246 4.340 0.009 0.000 0.214 179 Q C 1.348 177.348 176.000 0.000 0.000 0.979 179 Q CA 1.195 56.998 55.803 0.001 0.000 0.911 179 Q CB 0.196 28.935 28.738 0.001 0.000 0.969 179 Q HN 0.388 nan 8.270 nan 0.000 0.504 180 A N -0.322 122.498 122.820 0.000 0.000 2.035 180 A HA -0.006 4.319 4.320 0.009 0.000 0.208 180 A C 1.672 179.256 177.584 -0.001 0.000 1.206 180 A CA 0.363 52.399 52.037 -0.001 0.000 0.773 180 A CB -0.083 18.917 19.000 0.000 0.000 0.878 180 A HN 0.428 nan 8.150 nan 0.000 0.469 181 E N 0.280 120.480 120.200 0.000 0.000 2.118 181 E HA -0.154 4.201 4.350 0.009 0.000 0.195 181 E C 1.978 178.578 176.600 -0.000 0.000 0.992 181 E CA 1.138 57.538 56.400 0.000 0.000 0.804 181 E CB -0.131 29.569 29.700 0.001 0.000 0.741 181 E HN 0.573 nan 8.360 nan 0.000 0.458 182 A N 0.606 123.426 122.820 -0.000 0.000 1.970 182 A HA -0.130 4.195 4.320 0.009 0.000 0.216 182 A C 1.923 179.506 177.584 -0.001 0.000 1.170 182 A CA 1.414 53.451 52.037 -0.001 0.000 0.645 182 A CB -0.232 18.767 19.000 -0.000 0.000 0.816 182 A HN 0.278 nan 8.150 nan 0.000 0.447 183 E N 0.019 120.217 120.200 -0.002 0.000 2.385 183 E HA -0.028 4.327 4.350 0.009 0.000 0.194 183 E C 1.949 178.547 176.600 -0.003 0.000 1.013 183 E CA 0.608 57.006 56.400 -0.003 0.000 0.866 183 E CB -0.270 29.427 29.700 -0.004 0.000 0.832 183 E HN 0.483 nan 8.360 nan 0.000 0.500 184 R N 0.681 121.180 120.500 -0.003 0.000 2.096 184 R HA -0.138 4.207 4.340 0.009 0.000 0.235 184 R C 1.541 177.840 176.300 -0.002 0.000 1.127 184 R CA 1.758 57.857 56.100 -0.002 0.000 0.968 184 R CB -0.012 30.288 30.300 -0.002 0.000 0.861 184 R HN 0.328 nan 8.270 nan 0.000 0.440 185 E N -0.031 120.168 120.200 -0.002 0.000 2.021 185 E HA -0.142 4.213 4.350 0.009 0.000 0.189 185 E C 2.090 178.689 176.600 -0.002 0.000 0.980 185 E CA 0.327 56.726 56.400 -0.001 0.000 0.803 185 E CB -0.307 29.393 29.700 -0.001 0.000 0.766 185 E HN 0.198 nan 8.360 nan 0.000 0.449 186 R N 1.626 122.125 120.500 -0.002 0.000 2.226 186 R HA -0.192 4.153 4.340 0.009 0.000 0.246 186 R C 2.104 178.402 176.300 -0.003 0.000 1.161 186 R CA 1.246 57.344 56.100 -0.002 0.000 0.997 186 R CB -0.109 30.189 30.300 -0.002 0.000 0.870 186 R HN 0.063 nan 8.270 nan 0.000 0.465 187 R N -0.326 120.173 120.500 -0.003 0.000 2.055 187 R HA -0.020 4.325 4.340 0.009 0.000 0.226 187 R C 2.259 178.557 176.300 -0.003 0.000 1.135 187 R CA 1.168 57.266 56.100 -0.003 0.000 0.959 187 R CB -0.305 29.993 30.300 -0.004 0.000 0.854 187 R HN 0.235 nan 8.270 nan 0.000 0.431 188 A N 1.473 124.292 122.820 -0.002 0.000 1.884 188 A HA -0.282 4.043 4.320 0.009 0.000 0.219 188 A C 2.131 179.714 177.584 -0.001 0.000 1.197 188 A CA 1.839 53.875 52.037 -0.002 0.000 0.637 188 A CB -0.717 18.282 19.000 -0.001 0.000 0.827 188 A HN 0.387 nan 8.150 nan 0.000 0.450 189 R N -0.291 120.208 120.500 -0.001 0.000 2.256 189 R HA -0.221 4.124 4.340 0.009 0.000 0.216 189 R C 2.261 178.560 176.300 -0.001 0.000 1.080 189 R CA 2.425 58.524 56.100 -0.001 0.000 0.848 189 R CB -0.780 29.519 30.300 -0.001 0.000 0.794 189 R HN 0.726 nan 8.270 nan 0.000 0.438 190 I N -0.675 119.894 120.570 -0.002 0.000 2.121 190 I HA -0.355 3.820 4.170 0.009 0.000 0.243 190 I C 1.878 177.994 176.117 -0.002 0.000 1.047 190 I CA 2.607 63.906 61.300 -0.002 0.000 1.308 190 I CB -1.127 36.871 38.000 -0.002 0.000 1.015 190 I HN 0.277 nan 8.210 nan 0.000 0.410 191 T N 1.437 115.990 114.554 -0.002 0.000 2.720 191 T HA -0.185 4.170 4.350 0.009 0.000 0.268 191 T C 1.797 176.496 174.700 -0.001 0.000 1.037 191 T CA 2.037 64.136 62.100 -0.002 0.000 1.144 191 T CB -0.639 68.228 68.868 -0.002 0.000 0.864 191 T HN 0.477 nan 8.240 nan 0.000 0.444 192 L N 1.703 122.926 121.223 -0.001 0.000 1.988 192 L HA 0.174 4.519 4.340 0.009 0.000 0.207 192 L C 2.779 179.649 176.870 -0.001 0.000 1.071 192 L CA 2.018 56.858 54.840 -0.001 0.000 0.744 192 L CB -1.215 40.844 42.059 -0.001 0.000 0.893 192 L HN 0.229 nan 8.230 nan 0.000 0.433 193 A N -0.760 122.060 122.820 -0.001 0.000 1.985 193 A HA -0.312 4.013 4.320 0.009 0.000 0.223 193 A C 2.237 179.820 177.584 -0.000 0.000 1.189 193 A CA 2.182 54.218 52.037 -0.000 0.000 0.658 193 A CB -0.803 18.197 19.000 -0.001 0.000 0.820 193 A HN 0.618 nan 8.150 nan 0.000 0.464 194 E N -0.348 119.851 120.200 -0.001 0.000 2.016 194 E HA -0.028 4.328 4.350 0.009 0.000 0.190 194 E C 2.449 179.049 176.600 -0.000 0.000 0.985 194 E CA 1.309 57.708 56.400 -0.001 0.000 0.802 194 E CB -0.859 28.841 29.700 -0.001 0.000 0.762 194 E HN 0.478 nan 8.360 nan 0.000 0.448 195 A N 1.345 124.165 122.820 -0.000 0.000 1.915 195 A HA -0.299 4.026 4.320 0.009 0.000 0.220 195 A C 2.128 179.712 177.584 0.000 0.000 1.198 195 A CA 2.277 54.314 52.037 -0.000 0.000 0.647 195 A CB -0.717 18.282 19.000 -0.000 0.000 0.825 195 A HN 0.354 nan 8.150 nan 0.000 0.456 196 E N -1.024 119.177 120.200 0.000 0.000 2.031 196 E HA -0.197 4.159 4.350 0.009 0.000 0.193 196 E C 2.359 178.960 176.600 0.001 0.000 0.994 196 E CA 1.194 57.594 56.400 0.000 0.000 0.800 196 E CB -0.190 29.510 29.700 0.000 0.000 0.752 196 E HN 0.545 nan 8.360 nan 0.000 0.447 197 R N 0.581 121.082 120.500 0.000 0.000 2.139 197 R HA -0.208 4.137 4.340 0.009 0.000 0.243 197 R C 2.359 178.660 176.300 0.001 0.000 1.145 197 R CA 1.626 57.727 56.100 0.001 0.000 0.976 197 R CB -0.065 30.236 30.300 0.000 0.000 0.866 197 R HN 0.243 nan 8.270 nan 0.000 0.449 198 Q N -0.914 118.887 119.800 0.001 0.000 2.096 198 Q HA 0.017 4.362 4.340 0.009 0.000 0.197 198 Q C 2.176 178.177 176.000 0.001 0.000 0.964 198 Q CA 1.093 56.897 55.803 0.001 0.000 0.838 198 Q CB 0.032 28.770 28.738 0.001 0.000 0.906 198 Q HN 0.351 nan 8.270 nan 0.000 0.444 199 A N 1.357 124.178 122.820 0.001 0.000 1.883 199 A HA -0.228 4.097 4.320 0.009 0.000 0.217 199 A C 2.314 179.899 177.584 0.002 0.000 1.186 199 A CA 1.822 53.860 52.037 0.002 0.000 0.624 199 A CB -1.037 17.963 19.000 0.001 0.000 0.822 199 A HN 0.412 nan 8.150 nan 0.000 0.444 200 A N -0.602 122.219 122.820 0.002 0.000 1.917 200 A HA -0.255 4.070 4.320 0.009 0.000 0.219 200 A C 2.041 179.627 177.584 0.003 0.000 1.182 200 A CA 2.070 54.108 52.037 0.002 0.000 0.633 200 A CB -0.610 18.391 19.000 0.002 0.000 0.819 200 A HN 0.693 nan 8.150 nan 0.000 0.448 201 E N -0.741 119.461 120.200 0.003 0.000 2.051 201 E HA -0.200 4.155 4.350 0.009 0.000 0.192 201 E C 1.739 178.342 176.600 0.004 0.000 0.991 201 E CA 1.226 57.628 56.400 0.003 0.000 0.799 201 E CB 0.009 29.710 29.700 0.003 0.000 0.748 201 E HN 0.267 nan 8.360 nan 0.000 0.449 202 K N 0.322 120.724 120.400 0.004 0.000 2.288 202 K HA -0.037 4.288 4.320 0.009 0.000 0.201 202 K C 2.032 178.636 176.600 0.006 0.000 1.048 202 K CA 0.546 56.836 56.287 0.005 0.000 0.956 202 K CB -0.238 32.264 32.500 0.004 0.000 0.746 202 K HN 0.244 nan 8.250 nan 0.000 0.461 203 L N -0.066 121.160 121.223 0.005 0.000 2.049 203 L HA -0.032 4.313 4.340 0.009 0.000 0.203 203 L C 2.638 179.512 176.870 0.007 0.000 1.074 203 L CA 0.951 55.795 54.840 0.005 0.000 0.749 203 L CB -0.280 41.781 42.059 0.004 0.000 0.907 203 L HN 0.122 nan 8.230 nan 0.000 0.439 204 R N 0.207 120.711 120.500 0.006 0.000 2.139 204 R HA -0.251 4.095 4.340 0.009 0.000 0.243 204 R C 2.149 178.455 176.300 0.009 0.000 1.145 204 R CA 1.814 57.917 56.100 0.006 0.000 0.976 204 R CB -0.114 30.189 30.300 0.005 0.000 0.866 204 R HN 0.374 nan 8.270 nan 0.000 0.449 205 E N -0.620 119.586 120.200 0.009 0.000 2.106 205 E HA -0.156 4.199 4.350 0.009 0.000 0.192 205 E C 1.634 178.244 176.600 0.017 0.000 0.984 205 E CA 1.030 57.438 56.400 0.013 0.000 0.806 205 E CB -0.010 29.697 29.700 0.011 0.000 0.750 205 E HN 0.491 nan 8.360 nan 0.000 0.458 206 A N 0.770 123.599 122.820 0.015 0.000 2.016 206 A HA 0.067 4.392 4.320 0.009 0.000 0.217 206 A C 2.247 179.844 177.584 0.021 0.000 1.162 206 A CA 1.202 53.250 52.037 0.018 0.000 0.662 206 A CB -0.307 18.701 19.000 0.013 0.000 0.812 206 A HN 0.343 nan 8.150 nan 0.000 0.450 207 A N -0.258 122.571 122.820 0.015 0.000 2.015 207 A HA -0.085 4.240 4.320 0.009 0.000 0.219 207 A C 1.874 179.466 177.584 0.014 0.000 1.163 207 A CA 1.551 53.596 52.037 0.013 0.000 0.646 207 A CB -0.318 18.687 19.000 0.008 0.000 0.806 207 A HN 0.608 nan 8.150 nan 0.000 0.448 208 E N -0.164 120.046 120.200 0.017 0.000 2.028 208 E HA -0.076 4.279 4.350 0.009 0.000 0.190 208 E C 1.855 178.475 176.600 0.033 0.000 0.984 208 E CA 1.120 57.530 56.400 0.017 0.000 0.800 208 E CB -0.201 29.509 29.700 0.017 0.000 0.758 208 E HN 0.674 nan 8.360 nan 0.000 0.448 209 I N 1.372 121.975 120.570 0.056 0.000 2.226 209 I HA -0.255 3.921 4.170 0.009 0.000 0.245 209 I C 2.551 178.735 176.117 0.112 0.000 1.100 209 I CA 0.701 62.068 61.300 0.113 0.000 1.374 209 I CB -0.340 37.717 38.000 0.094 0.000 1.057 209 I HN 0.255 nan 8.210 nan 0.000 0.413 210 I N 0.483 121.091 120.570 0.063 0.000 2.286 210 I HA -0.295 3.880 4.170 0.009 0.000 0.248 210 I C 2.659 178.797 176.117 0.034 0.000 1.115 210 I CA 1.792 63.123 61.300 0.052 0.000 1.392 210 I CB -0.189 37.830 38.000 0.031 0.000 1.065 210 I HN 0.245 nan 8.210 nan 0.000 0.418 211 S N 0.462 116.170 115.700 0.013 0.000 2.355 211 S HA -0.241 4.234 4.470 0.009 0.000 0.222 211 S C 1.928 176.498 174.600 -0.049 0.000 1.031 211 S CA 1.741 59.934 58.200 -0.012 0.000 0.993 211 S CB -0.254 62.937 63.200 -0.015 0.000 0.859 211 S HN 0.545 nan 8.310 nan 0.000 0.453 212 E N 0.654 120.804 120.200 -0.084 0.000 2.204 212 E HA -0.073 4.282 4.350 0.009 0.000 0.194 212 E C 0.092 176.431 176.600 -0.435 0.000 0.989 212 E CA 1.051 57.304 56.400 -0.245 0.000 0.824 212 E CB -0.061 29.479 29.700 -0.267 0.000 0.756 212 E HN 0.624 nan 8.360 nan 0.000 0.477 213 H N -0.817 118.252 119.070 -0.000 0.000 2.380 213 H HA 0.197 4.759 4.556 0.009 0.000 0.231 213 H C -2.024 173.304 175.328 -0.000 0.000 1.415 213 H CA -1.809 54.239 56.048 -0.000 0.000 1.433 213 H CB 1.294 31.056 29.762 -0.000 0.000 1.544 213 H HN 0.109 nan 8.280 nan 0.000 0.503 214 P HA -0.204 nan 4.420 nan 0.000 0.216 214 P C 1.714 179.044 177.300 0.051 0.000 1.154 214 P CA 1.195 64.319 63.100 0.040 0.000 0.865 214 P CB 0.332 32.043 31.700 0.019 0.000 0.789 215 M N -1.355 118.283 119.600 0.062 0.000 2.557 215 M HA 0.070 4.555 4.480 0.009 0.000 0.259 215 M C 1.748 178.071 176.300 0.038 0.000 1.086 215 M CA 0.754 56.080 55.300 0.045 0.000 1.096 215 M CB -0.871 31.755 32.600 0.043 0.000 1.424 215 M HN -0.171 nan 8.290 nan 0.000 0.488 216 A N -0.181 122.672 122.820 0.054 0.000 1.978 216 A HA -0.148 4.177 4.320 0.009 0.000 0.220 216 A C 1.981 179.574 177.584 0.013 0.000 1.170 216 A CA 1.434 53.486 52.037 0.025 0.000 0.636 216 A CB -0.948 18.073 19.000 0.035 0.000 0.810 216 A HN 0.537 nan 8.150 nan 0.000 0.448 217 L N -1.109 120.126 121.223 0.019 0.000 2.610 217 L HA -0.089 4.256 4.340 0.009 0.000 0.232 217 L C 2.500 179.375 176.870 0.009 0.000 1.149 217 L CA 0.812 55.659 54.840 0.012 0.000 0.872 217 L CB -0.185 41.882 42.059 0.013 0.000 0.992 217 L HN 0.566 nan 8.230 nan 0.000 0.447 218 Q N 0.307 120.113 119.800 0.010 0.000 2.013 218 Q HA -0.102 4.243 4.340 0.009 0.000 0.195 218 Q C 2.124 178.126 176.000 0.003 0.000 0.974 218 Q CA 1.156 56.963 55.803 0.007 0.000 0.826 218 Q CB -0.010 28.734 28.738 0.009 0.000 0.895 218 Q HN 0.295 nan 8.270 nan 0.000 0.448 219 L N 0.785 122.009 121.223 0.002 0.000 2.081 219 L HA -0.197 4.148 4.340 0.009 0.000 0.212 219 L C 2.558 179.427 176.870 -0.003 0.000 1.080 219 L CA 2.011 56.849 54.840 -0.002 0.000 0.754 219 L CB -0.733 41.323 42.059 -0.005 0.000 0.893 219 L HN 0.214 nan 8.230 nan 0.000 0.433 220 R N 0.016 120.514 120.500 -0.004 0.000 2.083 220 R HA -0.166 4.179 4.340 0.009 0.000 0.237 220 R C 2.006 178.306 176.300 -0.001 0.000 1.137 220 R CA 2.040 58.138 56.100 -0.003 0.000 0.951 220 R CB -0.470 29.828 30.300 -0.004 0.000 0.851 220 R HN 0.405 nan 8.270 nan 0.000 0.434 221 T N 1.051 115.605 114.554 0.000 0.000 3.051 221 T HA -0.079 4.276 4.350 0.009 0.000 0.269 221 T C 1.364 176.064 174.700 0.001 0.000 1.127 221 T CA 0.530 62.630 62.100 0.001 0.000 1.107 221 T CB -0.033 68.836 68.868 0.002 0.000 0.898 221 T HN 0.125 nan 8.240 nan 0.000 0.517 222 L N 0.642 121.865 121.223 0.000 0.000 2.558 222 L HA 0.283 4.629 4.340 0.009 0.000 0.225 222 L C 1.408 178.278 176.870 -0.001 0.000 1.128 222 L CA 1.145 55.985 54.840 0.000 0.000 0.868 222 L CB -0.381 41.678 42.059 0.000 0.000 1.006 222 L HN 0.139 nan 8.230 nan 0.000 0.454 223 Q N -1.192 118.608 119.800 -0.001 0.000 2.186 223 Q HA 0.210 4.555 4.340 0.009 0.000 0.241 223 Q C 0.055 176.054 176.000 -0.001 0.000 0.849 223 Q CA -0.128 55.674 55.803 -0.001 0.000 1.053 223 Q CB 0.653 29.390 28.738 -0.002 0.000 1.146 223 Q HN 0.230 nan 8.270 nan 0.000 0.475 224 T N 0.000 114.554 114.554 -0.001 0.000 3.816 224 T HA 0.000 4.355 4.350 0.009 0.000 0.228 224 T CA 0.000 62.100 62.100 -0.001 0.000 1.349 224 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 224 T HN 0.000 nan 8.240 nan 0.000 0.658