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 1du3_1_E DATA FIRST_RESID 120 DATA SEQUENCE QRVAAHITGT RGRSNTXXXX XXXXXXALGR KINSWESSRS GHSFLSNLHL DATA SEQUENCE RNGELVIHEK GFYYIYSQTY FRFQEEIKEN TKNDKQMVQY IYKYTSYPDP DATA SEQUENCE ILLMKSARNS CWSKDAEYGL YSIYQGGIFE LKENDRIFVS VTNEHLIDMD DATA SEQUENCE HEASFFGAFL VG 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 120 Q HA 0.000 nan 4.340 nan 0.000 0.214 120 Q C 0.000 176.033 176.000 0.055 0.000 1.003 120 Q CA 0.000 55.833 55.803 0.050 0.000 1.022 120 Q CB 0.000 28.761 28.738 0.038 0.000 1.108 121 R N 0.876 121.411 120.500 0.060 0.000 2.543 121 R HA 0.370 4.516 4.340 -0.323 0.000 0.277 121 R C -0.299 176.062 176.300 0.103 0.000 1.074 121 R CA 0.309 56.453 56.100 0.074 0.000 1.076 121 R CB 0.870 31.213 30.300 0.071 0.000 0.993 121 R HN -0.192 nan 8.270 nan 0.000 0.459 122 V N 2.927 122.911 119.914 0.115 0.000 2.376 122 V HA 0.786 4.712 4.120 -0.323 0.000 0.287 122 V C -0.479 175.738 176.094 0.205 0.000 1.015 122 V CA -0.231 62.150 62.300 0.136 0.000 0.834 122 V CB 1.107 32.997 31.823 0.112 0.000 1.001 122 V HN 0.981 nan 8.190 nan 0.000 0.428 123 A N 4.191 127.136 122.820 0.209 0.000 2.522 123 A HA 1.012 5.139 4.320 -0.323 0.000 0.291 123 A C -1.153 176.410 177.584 -0.035 0.000 1.039 123 A CA -0.058 52.125 52.037 0.243 0.000 0.643 123 A CB 1.501 20.740 19.000 0.399 0.000 1.310 123 A HN 2.053 nan 8.150 nan 0.000 0.436 124 A N 0.085 122.761 122.820 -0.240 0.000 2.582 124 A HA 0.705 4.831 4.320 -0.323 0.000 0.297 124 A C -1.414 175.810 177.584 -0.601 0.000 1.059 124 A CA 0.040 51.629 52.037 -0.747 0.000 0.705 124 A CB 0.945 19.639 19.000 -0.509 0.000 1.279 124 A HN 2.249 nan 8.150 nan 0.000 0.404 125 H N 1.472 120.006 119.070 -0.893 0.000 2.840 125 H HA 0.741 5.098 4.556 -0.331 0.000 0.340 125 H C -0.904 174.213 175.328 -0.351 0.000 1.004 125 H CA -0.473 55.349 56.048 -0.376 0.000 1.288 125 H CB 1.077 30.838 29.762 -0.002 0.000 1.607 125 H HN 0.921 nan 8.280 nan 0.000 0.522 126 I N 2.784 122.941 120.570 -0.688 0.000 2.533 126 I HA 0.592 4.568 4.170 -0.323 0.000 0.290 126 I C -0.845 175.009 176.117 -0.438 0.000 1.056 126 I CA -0.781 60.261 61.300 -0.432 0.000 1.057 126 I CB 2.303 40.107 38.000 -0.326 0.000 1.240 126 I HN 0.650 nan 8.210 nan 0.000 0.423 127 T N 1.781 116.265 114.554 -0.116 0.000 2.948 127 T HA 0.705 4.861 4.350 -0.323 0.000 0.285 127 T C 0.539 175.539 174.700 0.500 0.000 1.019 127 T CA -0.542 61.662 62.100 0.175 0.000 1.013 127 T CB 1.520 70.546 68.868 0.264 0.000 1.117 127 T HN 0.913 nan 8.240 nan 0.000 0.533 128 G N 0.651 109.850 108.800 0.666 0.000 2.594 128 G HA2 0.480 4.247 3.960 -0.323 0.000 0.243 128 G HA3 0.480 4.247 3.960 -0.323 0.000 0.243 128 G C 0.061 175.183 174.900 0.370 0.000 1.229 128 G CA -0.322 45.102 45.100 0.540 0.000 0.843 128 G HN 1.091 nan 8.290 nan 0.000 0.578 129 T N -2.156 112.543 114.554 0.242 0.000 2.855 129 T HA 0.685 4.841 4.350 -0.323 0.000 0.281 129 T C 0.312 175.104 174.700 0.153 0.000 1.007 129 T CA -0.816 61.411 62.100 0.211 0.000 1.009 129 T CB 2.337 71.296 68.868 0.153 0.000 0.983 129 T HN 0.935 nan 8.240 nan 0.000 0.455 130 R N 0.900 121.498 120.500 0.163 0.000 2.011 130 R HA 0.300 4.446 4.340 -0.323 0.000 0.045 130 R C 0.324 176.696 176.300 0.120 0.000 0.668 130 R CA 0.589 56.755 56.100 0.109 0.000 2.185 130 R CB -0.537 29.812 30.300 0.082 0.000 0.896 130 R HN 1.755 nan 8.270 nan 0.000 0.540 131 G N 1.174 110.083 108.800 0.181 0.000 2.406 131 G HA2 -0.025 3.741 3.960 -0.323 0.000 0.680 131 G HA3 -0.025 3.741 3.960 -0.323 0.000 0.680 131 G C -1.576 173.414 174.900 0.149 0.000 1.338 131 G CA -0.315 44.889 45.100 0.173 0.000 0.941 131 G HN 0.303 nan 8.290 nan 0.000 0.633 132 R N -0.237 120.328 120.500 0.109 0.000 2.774 132 R HA 0.566 4.712 4.340 -0.323 0.000 0.269 132 R C 1.102 177.354 176.300 -0.081 0.000 1.068 132 R CA 0.393 56.433 56.100 -0.100 0.000 1.180 132 R CB 0.263 30.586 30.300 0.039 0.000 1.077 132 R HN 0.971 nan 8.270 nan 0.000 0.513 133 S N 2.150 117.773 115.700 -0.129 0.000 2.585 133 S HA 0.206 4.482 4.470 -0.323 0.000 0.277 133 S C -0.166 174.427 174.600 -0.012 0.000 1.241 133 S CA -1.067 57.113 58.200 -0.034 0.000 1.041 133 S CB 1.030 64.226 63.200 -0.007 0.000 0.987 133 S HN 0.647 nan 8.310 nan 0.000 0.512 134 N N 2.447 121.152 118.700 0.007 0.000 2.151 134 N HA -0.034 4.512 4.740 -0.323 0.000 0.265 134 N C 0.490 176.004 175.510 0.006 0.000 1.254 134 N CA 0.815 53.870 53.050 0.008 0.000 0.823 134 N CB 0.317 38.810 38.487 0.010 0.000 1.061 134 N HN 0.924 nan 8.380 nan 0.000 0.472 147 L N 1.409 122.512 121.223 -0.199 0.000 2.375 147 L HA 0.699 4.845 4.340 -0.323 0.000 0.268 147 L C 1.197 177.996 176.870 -0.119 0.000 1.058 147 L CA 0.605 55.303 54.840 -0.237 0.000 0.803 147 L CB 1.528 43.242 42.059 -0.575 0.000 1.212 147 L HN 1.978 nan 8.230 nan 0.000 0.451 148 G N 1.496 110.314 108.800 0.030 0.000 2.953 148 G HA2 -0.264 3.502 3.960 -0.323 0.000 0.421 148 G HA3 -0.264 3.502 3.960 -0.323 0.000 0.421 148 G C -0.536 174.431 174.900 0.111 0.000 1.531 148 G CA -0.536 44.667 45.100 0.171 0.000 0.971 148 G HN 0.590 nan 8.290 nan 0.000 0.558 149 R N 0.185 120.746 120.500 0.101 0.000 2.390 149 R HA 0.425 4.571 4.340 -0.323 0.000 0.291 149 R C 0.961 177.295 176.300 0.056 0.000 1.070 149 R CA -0.102 56.024 56.100 0.044 0.000 1.014 149 R CB 0.813 31.122 30.300 0.016 0.000 1.007 149 R HN 0.699 nan 8.270 nan 0.000 0.466 150 K N 3.659 124.067 120.400 0.013 0.000 2.298 150 K HA 0.142 4.268 4.320 -0.323 0.000 0.280 150 K C -0.563 175.997 176.600 -0.067 0.000 1.032 150 K CA -0.253 56.049 56.287 0.026 0.000 0.958 150 K CB 0.589 33.027 32.500 -0.103 0.000 0.978 150 K HN 0.495 nan 8.250 nan 0.000 0.472 151 I N 4.599 125.114 120.570 -0.091 0.000 2.396 151 I HA -0.003 3.974 4.170 -0.323 0.000 0.289 151 I C 0.379 176.276 176.117 -0.367 0.000 1.056 151 I CA -0.312 60.797 61.300 -0.319 0.000 1.365 151 I CB 0.689 38.362 38.000 -0.545 0.000 1.407 151 I HN 0.790 nan 8.210 nan 0.000 0.509 152 N N 2.195 120.680 118.700 -0.358 0.000 2.160 152 N HA -0.037 4.510 4.740 -0.323 0.000 0.226 152 N C 0.248 175.612 175.510 -0.244 0.000 1.256 152 N CA -0.321 52.585 53.050 -0.241 0.000 0.890 152 N CB 0.350 38.759 38.487 -0.131 0.000 1.116 152 N HN 0.412 nan 8.380 nan 0.000 0.517 153 S N -0.554 114.910 115.700 -0.392 0.000 2.738 153 S HA 0.333 4.609 4.470 -0.323 0.000 0.227 153 S C -0.654 173.832 174.600 -0.190 0.000 1.311 153 S CA -0.966 57.092 58.200 -0.236 0.000 1.249 153 S CB -0.994 62.090 63.200 -0.193 0.000 1.030 153 S HN 0.302 nan 8.310 nan 0.000 0.512 154 W N 1.421 122.748 121.300 0.046 0.000 2.359 154 W HA 0.463 4.934 4.660 -0.316 0.000 0.344 154 W C 0.920 177.461 176.519 0.037 0.000 1.170 154 W CA -1.138 56.239 57.345 0.054 0.000 1.296 154 W CB 0.582 30.091 29.460 0.081 0.000 1.197 154 W HN 0.216 nan 8.180 nan 0.000 0.618 155 E N 0.225 120.613 120.200 0.312 0.000 2.435 155 E HA 0.034 4.190 4.350 -0.323 0.000 0.256 155 E C 0.449 177.128 176.600 0.131 0.000 1.245 155 E CA 0.769 57.258 56.400 0.149 0.000 0.989 155 E CB 1.212 30.934 29.700 0.036 0.000 0.983 155 E HN 0.558 nan 8.360 nan 0.000 0.480 156 S N -1.169 114.580 115.700 0.082 0.000 4.198 156 S HA 0.025 4.302 4.470 -0.323 0.000 0.202 156 S C 0.674 175.303 174.600 0.049 0.000 1.124 156 S CA -0.001 58.242 58.200 0.072 0.000 1.050 156 S CB -0.427 62.825 63.200 0.086 0.000 1.401 156 S HN 0.481 nan 8.310 nan 0.000 0.589 157 S N 2.668 118.402 115.700 0.057 0.000 2.622 157 S HA 0.205 4.481 4.470 -0.323 0.000 0.251 157 S C 0.258 174.896 174.600 0.063 0.000 1.402 157 S CA -0.310 57.926 58.200 0.059 0.000 0.972 157 S CB -0.056 63.180 63.200 0.061 0.000 0.913 157 S HN 0.436 nan 8.310 nan 0.000 0.573 158 R N 0.862 121.409 120.500 0.078 0.000 2.410 158 R HA 0.466 4.612 4.340 -0.323 0.000 0.288 158 R C 0.290 176.650 176.300 0.101 0.000 1.051 158 R CA 0.180 56.341 56.100 0.101 0.000 1.021 158 R CB 0.932 31.292 30.300 0.100 0.000 1.032 158 R HN 1.019 nan 8.270 nan 0.000 0.481 159 S N 0.920 116.697 115.700 0.129 0.000 3.629 159 S HA 0.444 4.720 4.470 -0.323 0.000 0.319 159 S C 0.478 175.192 174.600 0.190 0.000 1.149 159 S CA -0.235 58.065 58.200 0.166 0.000 1.099 159 S CB 0.994 64.335 63.200 0.234 0.000 1.433 159 S HN 0.469 nan 8.310 nan 0.000 0.736 160 G N -0.100 108.861 108.800 0.268 0.000 3.690 160 G HA2 0.444 4.210 3.960 -0.323 0.000 0.283 160 G HA3 0.444 4.210 3.960 -0.323 0.000 0.283 160 G C 0.269 175.313 174.900 0.239 0.000 1.057 160 G CA 0.167 45.361 45.100 0.158 0.000 0.821 160 G HN 1.025 nan 8.290 nan 0.000 0.526 161 H N -2.562 116.523 119.070 0.026 0.000 3.627 161 H HA 0.365 4.725 4.556 -0.327 0.000 0.262 161 H C 0.002 175.473 175.328 0.238 0.000 1.166 161 H CA 0.092 56.179 56.048 0.064 0.000 1.122 161 H CB 0.299 30.030 29.762 -0.052 0.000 1.787 161 H HN 0.207 nan 8.280 nan 0.000 0.783 162 S N 0.704 116.495 115.700 0.151 0.000 2.535 162 S HA 0.594 4.870 4.470 -0.323 0.000 0.272 162 S C -1.118 173.637 174.600 0.259 0.000 1.149 162 S CA -0.848 57.457 58.200 0.175 0.000 0.888 162 S CB 2.105 65.237 63.200 -0.113 0.000 1.110 162 S HN 0.415 nan 8.310 nan 0.000 0.463 163 F N -0.485 119.486 119.950 0.036 0.000 2.711 163 F HA 0.877 5.205 4.527 -0.333 0.000 0.313 163 F C -2.320 173.489 175.800 0.014 0.000 1.141 163 F CA -1.600 56.416 58.000 0.025 0.000 0.941 163 F CB 0.963 39.982 39.000 0.032 0.000 1.349 163 F HN 0.603 nan 8.300 nan 0.000 0.464 164 L N 2.057 123.253 121.223 -0.044 0.000 2.406 164 L HA 0.612 4.758 4.340 -0.323 0.000 0.272 164 L C -0.755 176.144 176.870 0.049 0.000 0.980 164 L CA -0.709 54.049 54.840 -0.137 0.000 0.831 164 L CB 2.047 44.071 42.059 -0.060 0.000 1.253 164 L HN 0.842 nan 8.230 nan 0.000 0.406 165 S N 3.717 119.441 115.700 0.041 0.000 2.774 165 S HA 0.379 4.655 4.470 -0.323 0.000 0.297 165 S C -0.013 174.603 174.600 0.027 0.000 1.143 165 S CA -0.457 57.818 58.200 0.124 0.000 1.090 165 S CB 0.285 63.644 63.200 0.265 0.000 1.019 165 S HN 0.757 nan 8.310 nan 0.000 0.482 166 N N 2.051 120.738 118.700 -0.020 0.000 2.758 166 N HA -0.151 4.395 4.740 -0.323 0.000 0.248 166 N C -1.100 174.142 175.510 -0.447 0.000 1.076 166 N CA 1.031 54.023 53.050 -0.096 0.000 0.696 166 N CB -1.136 37.369 38.487 0.029 0.000 0.979 166 N HN 0.560 nan 8.380 nan 0.000 0.550 167 L N -0.830 120.030 121.223 -0.605 0.000 2.801 167 L HA 0.561 4.707 4.340 -0.323 0.000 0.264 167 L C -0.144 176.519 176.870 -0.345 0.000 1.086 167 L CA -0.721 53.679 54.840 -0.733 0.000 0.920 167 L CB 1.839 43.700 42.059 -0.330 0.000 1.529 167 L HN 0.332 nan 8.230 nan 0.000 0.399 168 H N -0.654 118.353 119.070 -0.105 0.000 2.987 168 H HA 0.561 4.923 4.556 -0.322 0.000 0.316 168 H C -2.210 173.150 175.328 0.052 0.000 1.380 168 H CA -0.889 55.182 56.048 0.038 0.000 1.160 168 H CB 1.506 31.377 29.762 0.181 0.000 1.865 168 H HN 0.509 nan 8.280 nan 0.000 0.521 169 L N 1.501 122.910 121.223 0.309 0.000 2.334 169 L HA 0.655 4.801 4.340 -0.323 0.000 0.276 169 L C -0.688 176.357 176.870 0.293 0.000 1.014 169 L CA -0.424 54.557 54.840 0.235 0.000 0.815 169 L CB 1.541 43.698 42.059 0.163 0.000 1.268 169 L HN 0.698 nan 8.230 nan 0.000 0.428 170 R N 3.480 124.121 120.500 0.234 0.000 2.631 170 R HA 0.423 4.569 4.340 -0.323 0.000 0.289 170 R C -0.807 175.565 176.300 0.119 0.000 1.303 170 R CA -0.205 56.001 56.100 0.176 0.000 0.989 170 R CB -0.042 30.380 30.300 0.203 0.000 1.208 170 R HN 0.807 nan 8.270 nan 0.000 0.461 171 N N 2.442 121.193 118.700 0.085 0.000 2.783 171 N HA -0.208 4.338 4.740 -0.323 0.000 0.247 171 N C 0.202 175.750 175.510 0.062 0.000 1.089 171 N CA 0.546 53.620 53.050 0.040 0.000 0.690 171 N CB -0.590 37.894 38.487 -0.006 0.000 0.991 171 N HN 0.984 nan 8.380 nan 0.000 0.552 172 G N -0.253 108.634 108.800 0.145 0.000 2.160 172 G HA2 -0.322 3.444 3.960 -0.323 0.000 0.251 172 G HA3 -0.322 3.444 3.960 -0.323 0.000 0.251 172 G C -0.315 174.808 174.900 0.372 0.000 1.008 172 G CA 0.831 46.086 45.100 0.258 0.000 0.724 172 G HN 0.623 nan 8.290 nan 0.000 0.514 173 E N -0.477 119.903 120.200 0.299 0.000 2.199 173 E HA 0.558 4.714 4.350 -0.323 0.000 0.265 173 E C 0.210 176.965 176.600 0.259 0.000 0.882 173 E CA -0.871 55.733 56.400 0.339 0.000 0.759 173 E CB 1.773 31.635 29.700 0.270 0.000 1.148 173 E HN 0.217 nan 8.360 nan 0.000 0.412 174 L N 3.028 124.406 121.223 0.259 0.000 2.367 174 L HA 0.262 4.408 4.340 -0.323 0.000 0.275 174 L C -0.512 176.333 176.870 -0.041 0.000 1.129 174 L CA -0.530 54.316 54.840 0.011 0.000 0.839 174 L CB 0.839 42.780 42.059 -0.196 0.000 1.133 174 L HN 0.278 nan 8.230 nan 0.000 0.453 175 V N 4.902 124.710 119.914 -0.176 0.000 2.417 175 V HA 0.321 4.247 4.120 -0.323 0.000 0.291 175 V C 0.333 176.338 176.094 -0.149 0.000 1.024 175 V CA -0.790 61.385 62.300 -0.208 0.000 0.861 175 V CB 1.822 33.398 31.823 -0.412 0.000 0.985 175 V HN 0.404 nan 8.190 nan 0.000 0.436 176 I N 4.435 124.953 120.570 -0.087 0.000 2.588 176 I HA 0.193 4.169 4.170 -0.323 0.000 0.283 176 I C 1.259 177.489 176.117 0.188 0.000 1.119 176 I CA 0.564 61.837 61.300 -0.045 0.000 1.419 176 I CB 0.096 38.003 38.000 -0.155 0.000 1.394 176 I HN 0.764 nan 8.210 nan 0.000 0.562 177 H N 3.279 122.339 119.070 -0.017 0.000 2.615 177 H HA 0.289 4.652 4.556 -0.321 0.000 0.275 177 H C -0.051 175.319 175.328 0.070 0.000 0.981 177 H CA -0.016 56.055 56.048 0.038 0.000 1.252 177 H CB 1.425 31.226 29.762 0.065 0.000 1.447 177 H HN 0.559 nan 8.280 nan 0.000 0.498 178 E N 1.994 122.342 120.200 0.247 0.000 2.256 178 E HA 0.201 4.357 4.350 -0.323 0.000 0.267 178 E C -0.873 175.862 176.600 0.225 0.000 0.892 178 E CA -0.752 55.765 56.400 0.195 0.000 0.775 178 E CB 2.827 32.634 29.700 0.179 0.000 1.207 178 E HN 0.247 nan 8.360 nan 0.000 0.420 179 K N 0.200 120.685 120.400 0.142 0.000 2.174 179 K HA 0.757 4.883 4.320 -0.323 0.000 0.275 179 K C 0.197 176.854 176.600 0.095 0.000 1.015 179 K CA -0.485 55.888 56.287 0.143 0.000 0.933 179 K CB 1.464 34.005 32.500 0.068 0.000 1.025 179 K HN 0.596 nan 8.250 nan 0.000 0.463 180 G N 1.149 110.026 108.800 0.128 0.000 2.323 180 G HA2 0.236 4.002 3.960 -0.323 0.000 0.291 180 G HA3 0.236 4.002 3.960 -0.323 0.000 0.291 180 G C -1.692 173.206 174.900 -0.003 0.000 1.278 180 G CA -1.131 43.882 45.100 -0.145 0.000 0.860 180 G HN 0.329 nan 8.290 nan 0.000 0.504 181 F N 0.280 120.228 119.950 -0.003 0.000 2.412 181 F HA 0.715 5.048 4.527 -0.324 0.000 0.348 181 F C -0.119 175.620 175.800 -0.101 0.000 1.102 181 F CA -0.668 57.346 58.000 0.024 0.000 1.196 181 F CB 0.880 39.869 39.000 -0.019 0.000 1.144 181 F HN 0.286 nan 8.300 nan 0.000 0.541 182 Y N 1.609 122.025 120.300 0.194 0.000 2.406 182 Y HA 0.299 4.653 4.550 -0.327 0.000 0.340 182 Y C -0.833 175.042 175.900 -0.041 0.000 0.975 182 Y CA -1.268 56.855 58.100 0.038 0.000 1.056 182 Y CB 1.493 39.968 38.460 0.025 0.000 1.210 182 Y HN 0.499 nan 8.280 nan 0.000 0.448 183 Y N 4.626 124.743 120.300 -0.306 0.000 2.336 183 Y HA 0.647 4.990 4.550 -0.346 0.000 0.335 183 Y C -0.915 174.923 175.900 -0.103 0.000 1.046 183 Y CA -0.934 56.966 58.100 -0.334 0.000 1.198 183 Y CB 0.399 38.315 38.460 -0.907 0.000 1.182 183 Y HN 0.485 nan 8.280 nan 0.000 0.502 184 I N 8.361 128.642 120.570 -0.482 0.000 2.498 184 I HA 0.336 4.312 4.170 -0.323 0.000 0.290 184 I C -1.313 174.615 176.117 -0.316 0.000 1.032 184 I CA -0.957 60.184 61.300 -0.265 0.000 1.073 184 I CB 1.425 39.346 38.000 -0.131 0.000 1.251 184 I HN 0.631 nan 8.210 nan 0.000 0.426 185 Y N 3.446 123.641 120.300 -0.175 0.000 2.644 185 Y HA 0.853 5.247 4.550 -0.259 0.000 0.338 185 Y C -0.736 175.154 175.900 -0.016 0.000 1.119 185 Y CA -1.433 56.556 58.100 -0.185 0.000 1.060 185 Y CB 1.745 40.191 38.460 -0.024 0.000 1.294 185 Y HN 0.451 nan 8.280 nan 0.000 0.472 186 S N 0.995 116.622 115.700 -0.123 0.000 2.548 186 S HA 0.370 4.647 4.470 -0.323 0.000 0.278 186 S C -2.126 172.354 174.600 -0.200 0.000 1.150 186 S CA -0.630 57.502 58.200 -0.112 0.000 0.907 186 S CB 1.737 64.869 63.200 -0.113 0.000 1.108 186 S HN 0.986 nan 8.310 nan 0.000 0.459 187 Q N 1.988 121.563 119.800 -0.374 0.000 2.316 187 Q HA 0.700 4.847 4.340 -0.323 0.000 0.264 187 Q C -1.001 174.867 176.000 -0.219 0.000 0.987 187 Q CA -0.518 55.086 55.803 -0.333 0.000 0.852 187 Q CB 1.702 30.031 28.738 -0.681 0.000 1.287 187 Q HN 0.805 nan 8.270 nan 0.000 0.448 188 T N 0.994 115.550 114.554 0.003 0.000 2.879 188 T HA 0.330 4.486 4.350 -0.323 0.000 0.290 188 T C -1.383 173.396 174.700 0.131 0.000 0.993 188 T CA -0.617 61.502 62.100 0.033 0.000 0.975 188 T CB 0.890 69.760 68.868 0.005 0.000 0.981 188 T HN 0.498 nan 8.240 nan 0.000 0.439 189 Y N 4.085 124.337 120.300 -0.081 0.000 2.385 189 Y HA 0.585 4.953 4.550 -0.304 0.000 0.341 189 Y C -1.539 174.327 175.900 -0.056 0.000 0.965 189 Y CA -2.698 55.421 58.100 0.031 0.000 1.180 189 Y CB 0.198 38.697 38.460 0.066 0.000 1.139 189 Y HN 0.694 nan 8.280 nan 0.000 0.502 190 F N 6.740 126.870 119.950 0.300 0.000 2.390 190 F HA 0.491 4.820 4.527 -0.331 0.000 0.361 190 F C 0.486 176.339 175.800 0.087 0.000 1.124 190 F CA -0.277 57.827 58.000 0.174 0.000 1.149 190 F CB 0.830 39.986 39.000 0.260 0.000 1.160 190 F HN 0.340 nan 8.300 nan 0.000 0.501 191 R N 5.871 126.359 120.500 -0.019 0.000 2.502 191 R HA 0.545 4.691 4.340 -0.323 0.000 0.298 191 R C -1.890 174.437 176.300 0.046 0.000 1.018 191 R CA -0.581 55.406 56.100 -0.187 0.000 0.899 191 R CB 1.026 30.918 30.300 -0.679 0.000 1.181 191 R HN 0.621 nan 8.270 nan 0.000 0.444 192 F N 0.760 120.730 119.950 0.034 0.000 2.601 192 F HA 0.376 4.709 4.527 -0.324 0.000 0.309 192 F C -0.502 175.357 175.800 0.098 0.000 1.089 192 F CA -1.170 56.848 58.000 0.029 0.000 0.940 192 F CB 1.926 40.931 39.000 0.009 0.000 1.273 192 F HN 0.315 nan 8.300 nan 0.000 0.450 193 Q N 2.277 122.212 119.800 0.225 0.000 3.035 193 Q HA 0.178 4.324 4.340 -0.323 0.000 0.354 193 Q C -0.344 175.794 176.000 0.231 0.000 1.247 193 Q CA -0.362 55.547 55.803 0.176 0.000 1.068 193 Q CB 0.080 28.871 28.738 0.088 0.000 1.424 193 Q HN 0.705 nan 8.270 nan 0.000 0.486 194 E N 0.412 120.833 120.200 0.368 0.000 2.529 194 E HA -0.089 4.067 4.350 -0.323 0.000 0.259 194 E C -0.920 175.788 176.600 0.179 0.000 0.966 194 E CA 0.418 57.014 56.400 0.327 0.000 0.937 194 E CB 0.610 30.607 29.700 0.494 0.000 0.923 194 E HN 0.263 nan 8.360 nan 0.000 0.468 195 E N 3.724 123.996 120.200 0.121 0.000 2.176 195 E HA 0.220 4.377 4.350 -0.323 0.000 0.267 195 E C -0.653 175.981 176.600 0.057 0.000 0.893 195 E CA -0.821 55.627 56.400 0.081 0.000 0.761 195 E CB 1.088 30.827 29.700 0.065 0.000 1.133 195 E HN 0.498 nan 8.360 nan 0.000 0.409 196 I N 4.572 125.172 120.570 0.050 0.000 2.705 196 I HA -0.066 3.910 4.170 -0.323 0.000 0.291 196 I C 1.013 177.145 176.117 0.025 0.000 1.146 196 I CA 0.468 61.787 61.300 0.033 0.000 1.383 196 I CB -1.154 36.867 38.000 0.035 0.000 1.454 196 I HN 0.446 nan 8.210 nan 0.000 0.581 197 K N 5.280 125.689 120.400 0.016 0.000 2.293 197 K HA -0.033 4.093 4.320 -0.323 0.000 0.248 197 K C 0.632 177.239 176.600 0.012 0.000 1.094 197 K CA 0.152 56.446 56.287 0.011 0.000 0.824 197 K CB 0.645 33.146 32.500 0.002 0.000 1.106 197 K HN 0.421 nan 8.250 nan 0.000 0.514 198 E N 0.178 120.384 120.200 0.009 0.000 2.645 198 E HA 0.014 4.171 4.350 -0.323 0.000 0.198 198 E C 0.560 177.165 176.600 0.008 0.000 1.091 198 E CA -0.053 56.353 56.400 0.010 0.000 1.096 198 E CB -0.349 29.357 29.700 0.010 0.000 2.013 198 E HN 0.328 nan 8.360 nan 0.000 0.537 199 N N 1.241 119.944 118.700 0.005 0.000 2.581 199 N HA 0.067 4.613 4.740 -0.323 0.000 0.230 199 N C -1.381 174.129 175.510 -0.000 0.000 1.310 199 N CA 0.326 53.378 53.050 0.003 0.000 0.886 199 N CB -0.220 38.268 38.487 0.001 0.000 1.205 199 N HN 0.307 nan 8.380 nan 0.000 0.488 200 T N -3.796 110.758 114.554 0.000 0.000 2.769 200 T HA 0.392 4.548 4.350 -0.323 0.000 0.306 200 T C -0.819 173.878 174.700 -0.005 0.000 1.400 200 T CA -1.113 60.983 62.100 -0.006 0.000 1.007 200 T CB 1.625 70.484 68.868 -0.015 0.000 1.392 200 T HN -0.126 nan 8.240 nan 0.000 0.500 201 K N 1.143 121.535 120.400 -0.013 0.000 2.156 201 K HA 0.447 4.573 4.320 -0.323 0.000 0.271 201 K C 0.457 177.019 176.600 -0.062 0.000 0.995 201 K CA -0.946 55.330 56.287 -0.019 0.000 0.890 201 K CB 0.909 33.406 32.500 -0.006 0.000 1.073 201 K HN 0.457 nan 8.250 nan 0.000 0.454 202 N N 1.935 120.582 118.700 -0.088 0.000 2.299 202 N HA -0.062 4.484 4.740 -0.323 0.000 0.187 202 N C -0.574 174.788 175.510 -0.247 0.000 1.099 202 N CA 0.349 53.320 53.050 -0.131 0.000 0.867 202 N CB 0.343 38.779 38.487 -0.085 0.000 0.974 202 N HN 0.713 nan 8.380 nan 0.000 0.477 203 D N 1.568 121.757 120.400 -0.353 0.000 2.434 203 D HA -0.004 4.442 4.640 -0.323 0.000 0.252 203 D C -0.293 175.765 176.300 -0.402 0.000 1.185 203 D CA 0.499 54.135 54.000 -0.607 0.000 0.886 203 D CB 0.834 41.066 40.800 -0.947 0.000 1.148 203 D HN 0.029 nan 8.370 nan 0.000 0.483 204 K N 2.377 122.524 120.400 -0.422 0.000 2.207 204 K HA 0.315 4.441 4.320 -0.323 0.000 0.255 204 K C -0.177 176.222 176.600 -0.335 0.000 0.941 204 K CA -0.798 55.279 56.287 -0.350 0.000 0.825 204 K CB 2.022 34.259 32.500 -0.438 0.000 1.119 204 K HN 0.379 nan 8.250 nan 0.000 0.430 205 Q N 2.675 122.319 119.800 -0.259 0.000 2.425 205 Q HA 0.310 4.456 4.340 -0.323 0.000 0.254 205 Q C -0.931 174.876 176.000 -0.323 0.000 1.032 205 Q CA -0.276 55.383 55.803 -0.240 0.000 0.798 205 Q CB 1.457 30.121 28.738 -0.124 0.000 1.210 205 Q HN 0.376 nan 8.270 nan 0.000 0.491 206 M N 3.035 122.325 119.600 -0.517 0.000 2.084 206 M HA 0.364 4.650 4.480 -0.323 0.000 0.351 206 M C -0.849 175.042 176.300 -0.682 0.000 1.240 206 M CA -0.396 54.366 55.300 -0.897 0.000 1.083 206 M CB 1.003 32.734 32.600 -1.448 0.000 1.593 206 M HN 0.233 nan 8.290 nan 0.000 0.463 207 V N 2.913 122.542 119.914 -0.474 0.000 2.789 207 V HA 0.469 4.395 4.120 -0.323 0.000 0.311 207 V C -0.703 175.197 176.094 -0.323 0.000 1.073 207 V CA -0.879 61.174 62.300 -0.413 0.000 0.921 207 V CB 2.022 33.561 31.823 -0.473 0.000 1.009 207 V HN 0.781 nan 8.190 nan 0.000 0.426 208 Q N 2.764 122.356 119.800 -0.348 0.000 2.331 208 Q HA 0.578 4.724 4.340 -0.323 0.000 0.267 208 Q C -2.198 173.567 176.000 -0.392 0.000 1.006 208 Q CA -0.559 55.125 55.803 -0.198 0.000 0.818 208 Q CB 1.940 30.679 28.738 0.002 0.000 1.276 208 Q HN 0.727 nan 8.270 nan 0.000 0.450 209 Y N 2.919 123.189 120.300 -0.051 0.000 2.429 209 Y HA 0.535 4.894 4.550 -0.319 0.000 0.342 209 Y C -0.136 175.594 175.900 -0.283 0.000 1.004 209 Y CA -0.822 57.160 58.100 -0.197 0.000 1.075 209 Y CB 1.717 40.103 38.460 -0.122 0.000 1.214 209 Y HN 0.501 nan 8.280 nan 0.000 0.455 210 I N 3.994 124.376 120.570 -0.312 0.000 2.411 210 I HA 0.308 4.284 4.170 -0.323 0.000 0.284 210 I C -1.142 174.580 176.117 -0.658 0.000 1.012 210 I CA -0.615 60.429 61.300 -0.427 0.000 1.119 210 I CB 0.900 38.688 38.000 -0.352 0.000 1.261 210 I HN 0.591 nan 8.210 nan 0.000 0.448 211 Y N 5.225 125.035 120.300 -0.817 0.000 2.654 211 Y HA 0.593 4.950 4.550 -0.322 0.000 0.327 211 Y C -0.035 175.376 175.900 -0.816 0.000 1.122 211 Y CA -0.636 56.915 58.100 -0.914 0.000 1.227 211 Y CB 1.683 39.318 38.460 -1.375 0.000 1.370 211 Y HN 0.424 nan 8.280 nan 0.000 0.528 212 K N -0.625 119.550 120.400 -0.375 0.000 2.508 212 K HA 0.589 4.715 4.320 -0.323 0.000 0.260 212 K C -2.404 174.125 176.600 -0.118 0.000 0.949 212 K CA -0.898 55.264 56.287 -0.209 0.000 0.834 212 K CB 1.618 34.020 32.500 -0.163 0.000 1.365 212 K HN 0.436 nan 8.250 nan 0.000 0.437 213 Y N 0.906 121.290 120.300 0.140 0.000 2.338 213 Y HA 0.434 4.791 4.550 -0.322 0.000 0.328 213 Y C 0.116 176.076 175.900 0.101 0.000 0.965 213 Y CA -0.572 57.620 58.100 0.155 0.000 1.208 213 Y CB 2.156 40.717 38.460 0.169 0.000 1.132 213 Y HN 0.902 nan 8.280 nan 0.000 0.469 214 T N 0.327 115.048 114.554 0.278 0.000 2.819 214 T HA 0.319 4.475 4.350 -0.323 0.000 0.271 214 T C 0.088 174.906 174.700 0.198 0.000 0.986 214 T CA -0.656 61.554 62.100 0.183 0.000 0.989 214 T CB 0.559 69.507 68.868 0.135 0.000 1.396 214 T HN 0.467 nan 8.240 nan 0.000 0.597 215 S N 1.765 117.557 115.700 0.154 0.000 3.870 215 S HA 0.230 4.506 4.470 -0.323 0.000 0.198 215 S C -0.696 174.031 174.600 0.211 0.000 1.336 215 S CA -0.450 57.833 58.200 0.137 0.000 1.049 215 S CB -1.349 61.911 63.200 0.100 0.000 1.412 215 S HN 0.565 nan 8.310 nan 0.000 0.448 216 Y N 0.450 120.797 120.300 0.078 0.000 2.441 216 Y HA 0.411 4.767 4.550 -0.323 0.000 0.334 216 Y C -2.524 173.431 175.900 0.091 0.000 1.061 216 Y CA -2.035 56.111 58.100 0.076 0.000 1.032 216 Y CB 1.295 39.804 38.460 0.082 0.000 1.266 216 Y HN 0.065 nan 8.280 nan 0.000 0.441 217 P HA -0.164 nan 4.420 nan 0.000 0.219 217 P C -0.697 176.530 177.300 -0.121 0.000 1.158 217 P CA 1.862 64.760 63.100 -0.336 0.000 0.895 217 P CB 0.257 31.687 31.700 -0.450 0.000 0.792 218 D N -1.550 118.805 120.400 -0.075 0.000 2.272 218 D HA 0.270 4.716 4.640 -0.323 0.000 0.247 218 D C -2.431 174.123 176.300 0.423 0.000 0.990 218 D CA -2.178 51.970 54.000 0.247 0.000 0.931 218 D CB -0.095 40.824 40.800 0.198 0.000 1.195 218 D HN 0.038 nan 8.370 nan 0.000 0.477 219 P HA 0.225 nan 4.420 nan 0.000 0.271 219 P C -0.412 176.944 177.300 0.092 0.000 1.216 219 P CA -0.065 62.967 63.100 -0.113 0.000 0.776 219 P CB 0.755 32.188 31.700 -0.446 0.000 0.881 220 I N 3.248 123.861 120.570 0.071 0.000 2.382 220 I HA 0.175 4.151 4.170 -0.323 0.000 0.286 220 I C 0.455 176.549 176.117 -0.038 0.000 1.002 220 I CA -1.245 60.086 61.300 0.051 0.000 1.135 220 I CB 1.542 39.528 38.000 -0.023 0.000 1.288 220 I HN 0.189 nan 8.210 nan 0.000 0.448 221 L N 7.178 128.321 121.223 -0.133 0.000 2.453 221 L HA 0.151 4.297 4.340 -0.323 0.000 0.272 221 L C 0.332 176.960 176.870 -0.404 0.000 1.182 221 L CA 0.844 55.359 54.840 -0.542 0.000 0.858 221 L CB 0.522 42.286 42.059 -0.490 0.000 1.120 221 L HN 0.608 nan 8.230 nan 0.000 0.474 222 L N 3.748 124.639 121.223 -0.553 0.000 2.435 222 L HA 0.297 4.443 4.340 -0.323 0.000 0.195 222 L C 0.258 176.923 176.870 -0.341 0.000 1.072 222 L CA 0.325 54.771 54.840 -0.658 0.000 0.833 222 L CB 0.019 41.324 42.059 -1.255 0.000 1.081 222 L HN 0.556 nan 8.230 nan 0.000 0.485 223 M N -0.059 119.344 119.600 -0.329 0.000 2.531 223 M HA 0.384 4.670 4.480 -0.323 0.000 0.286 223 M C -1.420 174.789 176.300 -0.151 0.000 1.232 223 M CA -0.537 54.679 55.300 -0.140 0.000 0.877 223 M CB 3.005 35.562 32.600 -0.072 0.000 1.726 223 M HN -0.096 nan 8.290 nan 0.000 0.463 224 K N 0.198 120.544 120.400 -0.090 0.000 2.498 224 K HA 0.804 4.930 4.320 -0.323 0.000 0.254 224 K C -1.569 174.958 176.600 -0.122 0.000 0.933 224 K CA -0.659 55.551 56.287 -0.128 0.000 0.806 224 K CB 2.477 34.954 32.500 -0.039 0.000 1.301 224 K HN 0.572 nan 8.250 nan 0.000 0.432 225 S N 0.921 116.515 115.700 -0.178 0.000 2.557 225 S HA 0.802 5.078 4.470 -0.323 0.000 0.291 225 S C -1.723 172.781 174.600 -0.160 0.000 1.116 225 S CA -0.450 57.685 58.200 -0.107 0.000 0.992 225 S CB 1.457 64.627 63.200 -0.051 0.000 1.028 225 S HN 0.866 nan 8.310 nan 0.000 0.484 226 A N 4.735 127.483 122.820 -0.119 0.000 2.486 226 A HA 0.914 5.041 4.320 -0.323 0.000 0.300 226 A C -0.921 176.595 177.584 -0.113 0.000 1.048 226 A CA -0.877 51.064 52.037 -0.161 0.000 0.696 226 A CB 1.344 20.250 19.000 -0.157 0.000 1.278 226 A HN 0.708 nan 8.150 nan 0.000 0.405 227 R N 0.587 120.983 120.500 -0.173 0.000 2.912 227 R HA 0.564 4.710 4.340 -0.323 0.000 0.262 227 R C -0.993 175.177 176.300 -0.218 0.000 1.057 227 R CA -0.658 55.366 56.100 -0.126 0.000 0.981 227 R CB 1.748 32.002 30.300 -0.077 0.000 1.201 227 R HN 1.009 nan 8.270 nan 0.000 0.484 228 N N -1.922 116.684 118.700 -0.156 0.000 2.265 228 N HA 0.344 4.891 4.740 -0.323 0.000 0.300 228 N C -0.742 174.597 175.510 -0.284 0.000 1.148 228 N CA -0.824 52.103 53.050 -0.204 0.000 0.772 228 N CB 1.694 40.185 38.487 0.006 0.000 1.434 228 N HN 0.541 nan 8.380 nan 0.000 0.481 229 S N -0.002 115.459 115.700 -0.397 0.000 2.614 229 S HA 0.215 4.491 4.470 -0.323 0.000 0.265 229 S C 0.347 174.882 174.600 -0.108 0.000 1.303 229 S CA -0.971 57.080 58.200 -0.248 0.000 1.000 229 S CB 0.772 63.860 63.200 -0.186 0.000 0.935 229 S HN 0.754 nan 8.310 nan 0.000 0.551 230 C N 1.300 120.669 119.300 0.115 0.000 2.676 230 C HA 0.232 4.498 4.460 -0.323 0.000 0.416 230 C C 0.896 175.861 174.990 -0.042 0.000 1.299 230 C CA -0.267 58.816 59.018 0.108 0.000 2.048 230 C CB -0.881 26.929 27.740 0.116 0.000 2.713 230 C HN 0.965 nan 8.230 nan 0.000 0.624 231 W N 2.307 123.637 121.300 0.049 0.000 3.290 231 W HA 0.218 4.684 4.660 -0.325 0.000 0.287 231 W C 1.609 178.147 176.519 0.030 0.000 1.288 231 W CA -0.080 57.285 57.345 0.033 0.000 1.725 231 W CB -0.303 29.170 29.460 0.021 0.000 1.103 231 W HN 0.618 nan 8.180 nan 0.000 0.670 232 S N 1.542 117.356 115.700 0.190 0.000 2.498 232 S HA 0.005 4.282 4.470 -0.323 0.000 0.281 232 S C 1.412 176.062 174.600 0.083 0.000 1.265 232 S CA -0.209 58.063 58.200 0.121 0.000 1.071 232 S CB 0.352 63.601 63.200 0.082 0.000 0.894 232 S HN 0.356 nan 8.310 nan 0.000 0.491 233 K N 3.300 123.749 120.400 0.082 0.000 2.442 233 K HA -0.034 4.092 4.320 -0.323 0.000 0.198 233 K C 0.494 177.123 176.600 0.049 0.000 1.044 233 K CA 1.285 57.609 56.287 0.061 0.000 0.948 233 K CB 0.021 32.557 32.500 0.059 0.000 0.762 233 K HN 0.352 nan 8.250 nan 0.000 0.472 234 D N 1.118 121.545 120.400 0.045 0.000 2.340 234 D HA 0.094 4.540 4.640 -0.323 0.000 0.220 234 D C 0.015 176.328 176.300 0.022 0.000 1.039 234 D CA 0.295 54.315 54.000 0.034 0.000 0.866 234 D CB 0.084 40.901 40.800 0.029 0.000 0.913 234 D HN 0.388 nan 8.370 nan 0.000 0.523 235 A N 0.806 123.638 122.820 0.020 0.000 2.520 235 A HA 0.040 4.166 4.320 -0.323 0.000 0.245 235 A C 1.126 178.719 177.584 0.014 0.000 1.072 235 A CA 0.226 52.256 52.037 -0.011 0.000 0.761 235 A CB 0.448 19.454 19.000 0.010 0.000 1.004 235 A HN 0.055 nan 8.150 nan 0.000 0.499 236 E N 0.679 120.871 120.200 -0.013 0.000 2.206 236 E HA 0.140 4.296 4.350 -0.323 0.000 0.195 236 E C -0.347 176.361 176.600 0.180 0.000 0.935 236 E CA 0.774 57.239 56.400 0.108 0.000 0.875 236 E CB 0.274 30.096 29.700 0.202 0.000 0.841 236 E HN 0.891 nan 8.360 nan 0.000 0.477 237 Y N -1.786 118.491 120.300 -0.038 0.000 2.728 237 Y HA 0.748 5.103 4.550 -0.326 0.000 0.330 237 Y C -0.292 175.430 175.900 -0.296 0.000 1.234 237 Y CA -1.465 56.553 58.100 -0.137 0.000 1.070 237 Y CB 1.168 39.550 38.460 -0.130 0.000 1.300 237 Y HN -0.158 nan 8.280 nan 0.000 0.467 238 G N 0.713 109.141 108.800 -0.620 0.000 2.731 238 G HA2 0.621 4.387 3.960 -0.323 0.000 0.298 238 G HA3 0.621 4.387 3.960 -0.323 0.000 0.298 238 G C -2.422 172.154 174.900 -0.540 0.000 1.424 238 G CA -1.056 43.599 45.100 -0.741 0.000 1.029 238 G HN 0.673 nan 8.290 nan 0.000 0.518 239 L N 1.602 122.567 121.223 -0.430 0.000 2.406 239 L HA 0.454 4.601 4.340 -0.323 0.000 0.270 239 L C -1.490 175.287 176.870 -0.156 0.000 0.982 239 L CA -0.711 54.110 54.840 -0.033 0.000 0.843 239 L CB 1.730 43.857 42.059 0.112 0.000 1.225 239 L HN 0.546 nan 8.230 nan 0.000 0.412 240 Y N 1.093 121.582 120.300 0.315 0.000 2.681 240 Y HA 0.330 4.684 4.550 -0.327 0.000 0.347 240 Y C 0.389 176.534 175.900 0.409 0.000 1.029 240 Y CA -0.531 57.736 58.100 0.277 0.000 1.279 240 Y CB 1.801 40.380 38.460 0.199 0.000 1.096 240 Y HN 0.425 nan 8.280 nan 0.000 0.580 241 S N 3.724 119.658 115.700 0.389 0.000 2.528 241 S HA 0.502 4.779 4.470 -0.323 0.000 0.277 241 S C -0.073 174.701 174.600 0.290 0.000 1.297 241 S CA -0.215 58.163 58.200 0.297 0.000 1.052 241 S CB 0.167 63.361 63.200 -0.010 0.000 0.917 241 S HN 0.443 nan 8.310 nan 0.000 0.492 242 I N 4.235 124.992 120.570 0.312 0.000 2.410 242 I HA 0.338 4.315 4.170 -0.323 0.000 0.286 242 I C -0.984 175.263 176.117 0.216 0.000 1.009 242 I CA -0.685 60.767 61.300 0.254 0.000 1.111 242 I CB 1.294 39.449 38.000 0.258 0.000 1.262 242 I HN 0.603 nan 8.210 nan 0.000 0.443 243 Y N 7.125 127.493 120.300 0.114 0.000 2.485 243 Y HA 0.609 5.200 4.550 0.068 0.000 0.345 243 Y C -0.774 175.204 175.900 0.130 0.000 0.998 243 Y CA -0.511 57.666 58.100 0.129 0.000 1.059 243 Y CB 1.687 40.245 38.460 0.164 0.000 1.234 243 Y HN 0.606 nan 8.280 nan 0.000 0.461 244 Q N 3.761 123.235 119.800 -0.543 0.000 2.438 244 Q HA 0.676 4.822 4.340 -0.323 0.000 0.272 244 Q C -2.024 173.751 176.000 -0.375 0.000 0.994 244 Q CA -0.743 54.925 55.803 -0.225 0.000 0.887 244 Q CB 1.954 30.639 28.738 -0.088 0.000 1.432 244 Q HN 1.056 nan 8.270 nan 0.000 0.392 245 G N -0.057 108.721 108.800 -0.037 0.000 2.695 245 G HA2 0.894 4.660 3.960 -0.323 0.000 0.290 245 G HA3 0.894 4.660 3.960 -0.323 0.000 0.290 245 G C -0.990 173.874 174.900 -0.060 0.000 1.410 245 G CA -0.456 44.572 45.100 -0.119 0.000 0.844 245 G HN 1.048 nan 8.290 nan 0.000 0.478 246 G N -1.140 107.455 108.800 -0.341 0.000 2.377 246 G HA2 0.497 4.263 3.960 -0.323 0.000 0.297 246 G HA3 0.497 4.263 3.960 -0.323 0.000 0.297 246 G C -1.272 173.609 174.900 -0.031 0.000 1.547 246 G CA -0.831 44.270 45.100 0.002 0.000 0.833 246 G HN 0.773 nan 8.290 nan 0.000 0.583 247 I N 0.051 120.563 120.570 -0.096 0.000 2.392 247 I HA 0.695 4.671 4.170 -0.323 0.000 0.295 247 I C -0.786 175.094 176.117 -0.395 0.000 0.985 247 I CA -0.583 60.671 61.300 -0.076 0.000 1.221 247 I CB 1.351 39.302 38.000 -0.083 0.000 1.366 247 I HN 0.268 nan 8.210 nan 0.000 0.467 248 F N 2.507 122.490 119.950 0.055 0.000 2.613 248 F HA 0.349 4.678 4.527 -0.330 0.000 0.310 248 F C 0.062 175.983 175.800 0.202 0.000 1.085 248 F CA -0.831 57.213 58.000 0.073 0.000 0.945 248 F CB 1.861 40.870 39.000 0.015 0.000 1.298 248 F HN 0.420 nan 8.300 nan 0.000 0.455 249 E N 2.739 123.165 120.200 0.378 0.000 2.259 249 E HA 0.647 4.804 4.350 -0.323 0.000 0.281 249 E C -1.620 175.142 176.600 0.269 0.000 1.027 249 E CA -0.237 56.391 56.400 0.380 0.000 0.838 249 E CB 0.785 30.688 29.700 0.339 0.000 1.066 249 E HN 0.561 nan 8.360 nan 0.000 0.401 250 L N 3.962 125.329 121.223 0.240 0.000 2.388 250 L HA 0.512 4.658 4.340 -0.323 0.000 0.264 250 L C -0.595 176.335 176.870 0.100 0.000 0.998 250 L CA -1.120 53.787 54.840 0.112 0.000 0.817 250 L CB 2.065 44.098 42.059 -0.043 0.000 1.338 250 L HN 0.520 nan 8.230 nan 0.000 0.414 251 K N 0.308 120.746 120.400 0.062 0.000 2.166 251 K HA 0.454 4.580 4.320 -0.323 0.000 0.245 251 K C -0.599 176.028 176.600 0.046 0.000 0.967 251 K CA -0.939 55.385 56.287 0.062 0.000 0.863 251 K CB 1.691 34.226 32.500 0.059 0.000 1.107 251 K HN 0.434 nan 8.250 nan 0.000 0.436 252 E N 1.342 121.575 120.200 0.054 0.000 2.502 252 E HA -0.178 3.978 4.350 -0.323 0.000 0.261 252 E C -0.514 176.105 176.600 0.033 0.000 0.974 252 E CA 0.397 56.825 56.400 0.048 0.000 0.936 252 E CB 0.077 29.804 29.700 0.045 0.000 0.926 252 E HN 0.665 nan 8.360 nan 0.000 0.459 253 N N 1.846 120.559 118.700 0.022 0.000 2.800 253 N HA -0.181 4.365 4.740 -0.323 0.000 0.250 253 N C -1.297 174.235 175.510 0.036 0.000 1.078 253 N CA 1.301 54.363 53.050 0.019 0.000 0.804 253 N CB -1.284 37.215 38.487 0.020 0.000 1.135 253 N HN 0.477 nan 8.380 nan 0.000 0.565 254 D N 0.212 120.628 120.400 0.027 0.000 2.312 254 D HA 0.468 4.914 4.640 -0.323 0.000 0.248 254 D C 0.447 176.776 176.300 0.049 0.000 1.086 254 D CA 0.090 54.120 54.000 0.050 0.000 0.948 254 D CB 0.736 41.549 40.800 0.021 0.000 1.162 254 D HN 0.078 nan 8.370 nan 0.000 0.446 255 R N 0.773 121.350 120.500 0.129 0.000 2.561 255 R HA 0.605 4.751 4.340 -0.323 0.000 0.297 255 R C -0.731 175.685 176.300 0.194 0.000 0.969 255 R CA -0.679 55.523 56.100 0.170 0.000 0.879 255 R CB 1.547 32.009 30.300 0.269 0.000 1.178 255 R HN 0.400 nan 8.270 nan 0.000 0.445 256 I N 0.059 120.728 120.570 0.165 0.000 2.530 256 I HA 0.761 4.737 4.170 -0.323 0.000 0.297 256 I C -0.676 175.638 176.117 0.328 0.000 1.011 256 I CA -0.989 60.387 61.300 0.126 0.000 1.107 256 I CB 1.426 39.458 38.000 0.053 0.000 1.285 256 I HN 0.550 nan 8.210 nan 0.000 0.436 257 F N 2.947 122.919 119.950 0.036 0.000 2.685 257 F HA 0.886 5.220 4.527 -0.322 0.000 0.315 257 F C -1.599 174.032 175.800 -0.282 0.000 1.126 257 F CA -1.135 56.812 58.000 -0.088 0.000 0.950 257 F CB 1.140 40.154 39.000 0.024 0.000 1.360 257 F HN 0.241 nan 8.300 nan 0.000 0.469 258 V N 1.374 121.204 119.914 -0.141 0.000 2.769 258 V HA 0.831 4.757 4.120 -0.323 0.000 0.312 258 V C -0.581 175.630 176.094 0.195 0.000 1.058 258 V CA -0.222 61.991 62.300 -0.146 0.000 0.952 258 V CB 1.754 33.439 31.823 -0.230 0.000 1.019 258 V HN 1.073 nan 8.190 nan 0.000 0.445 259 S N 2.386 118.217 115.700 0.217 0.000 2.537 259 S HA 0.859 5.136 4.470 -0.323 0.000 0.270 259 S C -1.193 173.591 174.600 0.305 0.000 1.142 259 S CA -0.126 58.249 58.200 0.293 0.000 0.870 259 S CB 1.843 65.302 63.200 0.432 0.000 1.112 259 S HN 1.723 nan 8.310 nan 0.000 0.466 260 V N 0.373 120.439 119.914 0.253 0.000 3.159 260 V HA 0.951 4.877 4.120 -0.323 0.000 0.308 260 V C -0.071 176.190 176.094 0.278 0.000 1.190 260 V CA -0.186 62.276 62.300 0.270 0.000 1.037 260 V CB 1.194 33.144 31.823 0.211 0.000 1.060 260 V HN 1.315 nan 8.190 nan 0.000 0.437 261 T N -0.661 114.066 114.554 0.290 0.000 2.912 261 T HA 0.453 4.609 4.350 -0.323 0.000 0.280 261 T C 0.346 175.215 174.700 0.281 0.000 0.989 261 T CA 0.092 62.328 62.100 0.228 0.000 0.995 261 T CB 0.828 69.784 68.868 0.147 0.000 1.077 261 T HN 1.330 nan 8.240 nan 0.000 0.531 262 N N 1.156 119.989 118.700 0.221 0.000 2.707 262 N HA -0.199 4.347 4.740 -0.323 0.000 0.253 262 N C 1.109 176.751 175.510 0.219 0.000 0.998 262 N CA 1.051 54.259 53.050 0.264 0.000 0.751 262 N CB -0.832 37.732 38.487 0.129 0.000 0.920 262 N HN 1.016 nan 8.380 nan 0.000 0.539 263 E N 0.370 120.685 120.200 0.193 0.000 2.267 263 E HA -0.239 3.917 4.350 -0.323 0.000 0.197 263 E C 1.359 177.971 176.600 0.019 0.000 0.998 263 E CA 1.440 57.868 56.400 0.046 0.000 0.830 263 E CB -0.345 29.370 29.700 0.026 0.000 0.751 263 E HN 0.691 nan 8.360 nan 0.000 0.491 264 H N 0.395 119.443 119.070 -0.036 0.000 2.553 264 H HA 0.117 4.481 4.556 -0.321 0.000 0.269 264 H C 1.279 176.592 175.328 -0.026 0.000 1.011 264 H CA 0.267 56.292 56.048 -0.039 0.000 1.150 264 H CB -0.098 29.643 29.762 -0.034 0.000 1.339 264 H HN 0.305 nan 8.280 nan 0.000 0.604 265 L N 0.466 121.459 121.223 -0.383 0.000 2.817 265 L HA 0.223 4.369 4.340 -0.323 0.000 0.248 265 L C 0.145 176.899 176.870 -0.193 0.000 1.133 265 L CA -0.237 54.448 54.840 -0.259 0.000 0.935 265 L CB 0.574 42.508 42.059 -0.209 0.000 1.266 265 L HN 0.037 nan 8.230 nan 0.000 0.535 266 I N 1.333 121.729 120.570 -0.290 0.000 2.588 266 I HA 0.018 3.994 4.170 -0.323 0.000 0.283 266 I C 0.200 176.183 176.117 -0.223 0.000 1.119 266 I CA 0.361 61.438 61.300 -0.372 0.000 1.419 266 I CB 0.531 38.300 38.000 -0.385 0.000 1.394 266 I HN 0.001 nan 8.210 nan 0.000 0.562 267 D N 7.494 127.764 120.400 -0.216 0.000 2.373 267 D HA 0.177 4.623 4.640 -0.323 0.000 0.227 267 D C 0.140 176.445 176.300 0.007 0.000 1.091 267 D CA -0.381 53.542 54.000 -0.128 0.000 0.840 267 D CB 1.088 41.735 40.800 -0.256 0.000 1.060 267 D HN 0.237 nan 8.370 nan 0.000 0.502 268 M N 2.268 121.881 119.600 0.021 0.000 2.626 268 M HA 0.123 4.409 4.480 -0.323 0.000 0.262 268 M C -0.373 176.030 176.300 0.171 0.000 1.256 268 M CA -0.332 55.020 55.300 0.087 0.000 0.981 268 M CB -0.432 32.176 32.600 0.014 0.000 1.492 268 M HN 0.197 nan 8.290 nan 0.000 0.474 269 D N 0.858 121.358 120.400 0.167 0.000 2.414 269 D HA -0.011 4.436 4.640 -0.323 0.000 0.242 269 D C 1.595 178.050 176.300 0.258 0.000 1.129 269 D CA 0.194 54.289 54.000 0.159 0.000 0.885 269 D CB 0.583 41.433 40.800 0.083 0.000 1.198 269 D HN 0.444 nan 8.370 nan 0.000 0.437 270 H N 0.643 119.901 119.070 0.313 0.000 2.541 270 H HA -0.085 4.275 4.556 -0.327 0.000 0.289 270 H C 0.161 175.763 175.328 0.456 0.000 1.054 270 H CA 0.989 57.285 56.048 0.413 0.000 1.250 270 H CB 0.366 30.457 29.762 0.549 0.000 1.369 270 H HN 0.361 nan 8.280 nan 0.000 0.578 271 E N 0.499 120.877 120.200 0.295 0.000 2.460 271 E HA 0.249 4.405 4.350 -0.323 0.000 0.200 271 E C 2.065 178.932 176.600 0.444 0.000 1.011 271 E CA 0.513 57.126 56.400 0.355 0.000 0.912 271 E CB 0.583 30.369 29.700 0.143 0.000 0.953 271 E HN 0.549 nan 8.360 nan 0.000 0.494 272 A N 0.264 123.318 122.820 0.390 0.000 1.984 272 A HA 0.191 4.317 4.320 -0.323 0.000 0.214 272 A C 0.902 178.678 177.584 0.319 0.000 1.173 272 A CA 0.289 52.538 52.037 0.353 0.000 0.673 272 A CB 0.483 19.760 19.000 0.461 0.000 0.830 272 A HN 0.084 nan 8.150 nan 0.000 0.453 273 S N -0.552 115.364 115.700 0.361 0.000 2.614 273 S HA 0.691 4.967 4.470 -0.323 0.000 0.288 273 S C -0.870 173.930 174.600 0.333 0.000 1.137 273 S CA -0.627 57.687 58.200 0.190 0.000 0.992 273 S CB 1.182 64.560 63.200 0.297 0.000 1.026 273 S HN 0.472 nan 8.310 nan 0.000 0.486 274 F N 0.303 120.365 119.950 0.187 0.000 2.950 274 F HA 0.928 5.221 4.527 -0.390 0.000 0.327 274 F C -1.384 174.083 175.800 -0.555 0.000 1.197 274 F CA -1.508 56.356 58.000 -0.226 0.000 0.954 274 F CB 0.919 39.853 39.000 -0.109 0.000 1.442 274 F HN 0.464 nan 8.300 nan 0.000 0.509 275 F N 0.222 119.666 119.950 -0.844 0.000 2.639 275 F HA 0.745 5.072 4.527 -0.333 0.000 0.320 275 F C -0.801 174.491 175.800 -0.847 0.000 1.128 275 F CA -0.797 56.646 58.000 -0.929 0.000 1.037 275 F CB 1.593 39.784 39.000 -1.347 0.000 1.288 275 F HN 1.021 nan 8.300 nan 0.000 0.463 276 G N 2.114 110.109 108.800 -1.341 0.000 2.606 276 G HA2 0.959 4.725 3.960 -0.323 0.000 0.300 276 G HA3 0.959 4.725 3.960 -0.323 0.000 0.300 276 G C -2.258 172.122 174.900 -0.866 0.000 1.360 276 G CA -0.262 44.176 45.100 -1.104 0.000 0.783 276 G HN 1.601 nan 8.290 nan 0.000 0.484 277 A N -1.219 121.454 122.820 -0.245 0.000 2.586 277 A HA 0.905 5.031 4.320 -0.323 0.000 0.291 277 A C -1.491 176.316 177.584 0.372 0.000 1.062 277 A CA -0.311 51.760 52.037 0.057 0.000 0.666 277 A CB 0.906 19.834 19.000 -0.121 0.000 1.281 277 A HN 2.258 nan 8.150 nan 0.000 0.421 278 F N -0.758 119.398 119.950 0.344 0.000 2.668 278 F HA 0.817 5.139 4.527 -0.341 0.000 0.309 278 F C -1.047 174.804 175.800 0.085 0.000 1.117 278 F CA -1.292 56.858 58.000 0.250 0.000 0.951 278 F CB 0.634 39.776 39.000 0.236 0.000 1.323 278 F HN 0.587 nan 8.300 nan 0.000 0.451 279 L N 1.752 123.000 121.223 0.042 0.000 2.476 279 L HA 0.614 4.760 4.340 -0.323 0.000 0.255 279 L C 0.522 177.398 176.870 0.010 0.000 1.218 279 L CA 0.229 54.866 54.840 -0.337 0.000 0.819 279 L CB 1.532 43.429 42.059 -0.271 0.000 1.119 279 L HN 0.896 nan 8.230 nan 0.000 0.485 280 V N -1.117 118.774 119.914 -0.038 0.000 5.046 280 V HA 0.673 4.599 4.120 -0.323 0.000 0.740 280 V C -0.019 176.169 176.094 0.156 0.000 2.246 280 V CA -0.048 62.323 62.300 0.118 0.000 3.303 280 V CB -0.743 31.165 31.823 0.141 0.000 0.949 280 V HN 1.308 nan 8.190 nan 0.000 0.568 281 G N 0.000 108.823 108.800 0.039 0.000 5.446 281 G HA2 0.000 3.766 3.960 -0.323 0.000 0.244 281 G HA3 0.000 3.766 3.960 -0.323 0.000 0.244 281 G CA 0.000 45.097 45.100 -0.005 0.000 0.502 281 G HN 0.000 nan 8.290 nan 0.000 0.925