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 3ia4_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIVSMIAALA NNRVIGLDNK MPWHLPAELQ LFKRATLGKP IVMGRNTFES DATA SEQUENCE IGRPLPGRLN IVLSRQTDYQ PEGVTVVATL EDAVVAAGDV EELMIIGGAT DATA SEQUENCE IYNQCLAAAD RLYLTHIELT TEGDTWFPDY EQYNWQEIEH ESYAADDKNP DATA SEQUENCE HNYRFSLLER V 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.327 176.300 0.045 0.000 1.140 1 M CA 0.000 55.320 55.300 0.034 0.000 0.988 1 M CB 0.000 32.617 32.600 0.029 0.000 1.302 2 I N 4.390 124.994 120.570 0.057 0.000 2.556 2 I HA 0.315 4.485 4.170 -0.000 0.000 0.284 2 I C -0.230 175.939 176.117 0.088 0.000 1.114 2 I CA -0.654 60.693 61.300 0.078 0.000 1.418 2 I CB 0.901 38.959 38.000 0.097 0.000 1.394 2 I HN 0.475 nan 8.210 nan 0.000 0.552 3 V N 6.322 126.296 119.914 0.100 0.000 2.318 3 V HA 0.246 4.366 4.120 -0.000 0.000 0.271 3 V C 0.134 176.322 176.094 0.156 0.000 1.030 3 V CA -0.129 62.237 62.300 0.109 0.000 0.844 3 V CB 0.974 32.856 31.823 0.099 0.000 1.015 3 V HN 0.741 nan 8.190 nan 0.000 0.460 4 S N 6.192 121.988 115.700 0.160 0.000 2.537 4 S HA 0.743 5.213 4.470 -0.000 0.000 0.301 4 S C -0.389 174.330 174.600 0.199 0.000 1.092 4 S CA -0.671 57.662 58.200 0.222 0.000 1.048 4 S CB 1.621 64.965 63.200 0.240 0.000 1.053 4 S HN 0.617 nan 8.310 nan 0.000 0.501 5 M N 2.941 122.695 119.600 0.256 0.000 2.383 5 M HA 0.567 5.047 4.480 -0.000 0.000 0.325 5 M C -1.023 175.424 176.300 0.245 0.000 1.092 5 M CA -0.495 54.978 55.300 0.289 0.000 0.961 5 M CB 1.937 34.754 32.600 0.360 0.000 1.672 5 M HN 0.577 nan 8.290 nan 0.000 0.438 6 I N 2.236 122.963 120.570 0.261 0.000 2.498 6 I HA 0.885 5.055 4.170 -0.000 0.000 0.290 6 I C -1.422 174.831 176.117 0.228 0.000 1.032 6 I CA -0.210 61.211 61.300 0.201 0.000 1.073 6 I CB 1.378 39.444 38.000 0.111 0.000 1.251 6 I HN 0.882 nan 8.210 nan 0.000 0.426 7 A N 5.403 128.232 122.820 0.015 0.000 2.604 7 A HA 0.871 5.191 4.320 -0.000 0.000 0.295 7 A C -1.615 175.881 177.584 -0.147 0.000 1.067 7 A CA -0.454 51.545 52.037 -0.063 0.000 0.683 7 A CB 1.564 20.254 19.000 -0.516 0.000 1.281 7 A HN 0.947 nan 8.150 nan 0.000 0.407 8 A N 1.027 123.837 122.820 -0.016 0.000 2.287 8 A HA 0.708 5.028 4.320 -0.000 0.000 0.317 8 A C -1.267 176.294 177.584 -0.038 0.000 1.220 8 A CA -0.296 51.712 52.037 -0.048 0.000 0.835 8 A CB 0.235 19.296 19.000 0.101 0.000 1.180 8 A HN 0.826 nan 8.150 nan 0.000 0.500 9 L N 2.267 123.355 121.223 -0.225 0.000 2.313 9 L HA 0.663 5.003 4.340 -0.000 0.000 0.283 9 L C 0.820 177.587 176.870 -0.171 0.000 1.013 9 L CA 0.167 54.938 54.840 -0.115 0.000 0.816 9 L CB 1.319 43.294 42.059 -0.139 0.000 1.236 9 L HN 0.849 nan 8.230 nan 0.000 0.419 10 A N 2.946 125.680 122.820 -0.143 0.000 2.251 10 A HA 0.447 4.767 4.320 -0.000 0.000 0.278 10 A C 0.312 177.903 177.584 0.012 0.000 1.206 10 A CA -0.500 51.437 52.037 -0.167 0.000 0.822 10 A CB 0.052 18.990 19.000 -0.103 0.000 1.187 10 A HN 0.714 nan 8.150 nan 0.000 0.504 11 N N 1.236 119.944 118.700 0.013 0.000 2.374 11 N HA 0.008 4.748 4.740 -0.000 0.000 0.241 11 N C 0.052 175.644 175.510 0.137 0.000 1.262 11 N CA 0.756 53.844 53.050 0.064 0.000 0.880 11 N CB -0.196 38.316 38.487 0.042 0.000 1.105 11 N HN 0.557 nan 8.380 nan 0.000 0.438 12 N N 0.966 119.755 118.700 0.148 0.000 2.708 12 N HA -0.255 4.485 4.740 -0.000 0.000 0.251 12 N C -0.586 175.131 175.510 0.345 0.000 1.123 12 N CA 0.935 54.113 53.050 0.212 0.000 0.739 12 N CB -0.734 37.892 38.487 0.232 0.000 1.113 12 N HN 0.684 nan 8.380 nan 0.000 0.561 13 R N -3.277 117.403 120.500 0.301 0.000 3.951 13 R HA -0.186 4.154 4.340 -0.000 0.000 0.352 13 R C -0.230 176.289 176.300 0.366 0.000 1.178 13 R CA 1.003 57.322 56.100 0.365 0.000 0.949 13 R CB -2.233 28.338 30.300 0.452 0.000 1.452 13 R HN 0.148 nan 8.270 nan 0.000 0.540 14 V N 2.469 122.527 119.914 0.240 0.000 2.599 14 V HA -0.031 4.089 4.120 -0.000 0.000 0.300 14 V C 1.902 178.058 176.094 0.103 0.000 1.034 14 V CA 1.352 63.621 62.300 -0.051 0.000 1.115 14 V CB 0.658 32.464 31.823 -0.028 0.000 0.934 14 V HN 0.376 nan 8.190 nan 0.000 0.485 15 I N 1.771 122.335 120.570 -0.010 0.000 4.323 15 I HA 0.671 4.841 4.170 -0.000 0.000 0.328 15 I C 0.739 176.785 176.117 -0.119 0.000 1.310 15 I CA 0.240 61.609 61.300 0.115 0.000 1.186 15 I CB 0.791 38.920 38.000 0.216 0.000 1.130 15 I HN 0.615 nan 8.210 nan 0.000 0.411 16 G N 1.709 110.357 108.800 -0.253 0.000 2.698 16 G HA2 0.632 4.592 3.960 -0.000 0.000 0.293 16 G HA3 0.632 4.592 3.960 -0.000 0.000 0.293 16 G C -2.352 172.361 174.900 -0.311 0.000 1.437 16 G CA -0.535 44.387 45.100 -0.296 0.000 0.852 16 G HN 0.072 nan 8.290 nan 0.000 0.499 17 L N 0.505 121.571 121.223 -0.261 0.000 2.588 17 L HA 0.607 4.947 4.340 -0.000 0.000 0.263 17 L C -0.652 176.123 176.870 -0.157 0.000 0.935 17 L CA -0.222 54.498 54.840 -0.200 0.000 0.891 17 L CB 1.832 43.789 42.059 -0.170 0.000 1.318 17 L HN 0.678 nan 8.230 nan 0.000 0.409 18 D N 3.418 123.748 120.400 -0.116 0.000 2.772 18 D HA -0.234 4.406 4.640 -0.000 0.000 0.233 18 D C 0.506 176.744 176.300 -0.102 0.000 1.143 18 D CA 1.437 55.382 54.000 -0.092 0.000 0.700 18 D CB -0.820 39.931 40.800 -0.080 0.000 1.076 18 D HN 0.914 nan 8.370 nan 0.000 0.430 19 N N -1.045 117.588 118.700 -0.113 0.000 2.714 19 N HA -0.251 4.489 4.740 -0.000 0.000 0.250 19 N C -0.688 174.734 175.510 -0.147 0.000 1.117 19 N CA 1.778 54.758 53.050 -0.117 0.000 0.719 19 N CB -0.185 38.248 38.487 -0.090 0.000 1.081 19 N HN 0.567 nan 8.380 nan 0.000 0.557 20 K N -0.708 119.583 120.400 -0.182 0.000 2.409 20 K HA 0.527 4.847 4.320 -0.000 0.000 0.252 20 K C -0.271 176.126 176.600 -0.339 0.000 1.036 20 K CA -0.883 55.267 56.287 -0.228 0.000 0.871 20 K CB 1.073 33.455 32.500 -0.198 0.000 1.374 20 K HN -0.023 nan 8.250 nan 0.000 0.459 21 M N 2.552 121.876 119.600 -0.459 0.000 2.233 21 M HA 0.247 4.727 4.480 -0.000 0.000 0.355 21 M C -1.986 173.813 176.300 -0.836 0.000 1.191 21 M CA -1.628 53.180 55.300 -0.820 0.000 1.101 21 M CB 1.134 33.080 32.600 -1.091 0.000 1.592 21 M HN 0.219 nan 8.290 nan 0.000 0.461 22 P HA 0.182 nan 4.420 nan 0.000 0.227 22 P C -1.907 175.350 177.300 -0.071 0.000 1.801 22 P CA 0.107 62.999 63.100 -0.345 0.000 0.971 22 P CB -0.707 30.889 31.700 -0.173 0.000 1.653 23 W N -1.375 119.924 121.300 -0.001 0.000 3.074 23 W HA 0.534 5.194 4.660 0.000 0.000 0.332 23 W C -1.754 174.820 176.519 0.091 0.000 1.253 23 W CA -1.292 56.094 57.345 0.068 0.000 1.180 23 W CB 0.140 29.625 29.460 0.041 0.000 1.445 23 W HN -0.084 nan 8.180 nan 0.000 0.573 24 H N 1.850 121.128 119.070 0.347 0.000 2.541 24 H HA 0.682 5.237 4.556 -0.000 0.000 0.316 24 H C -1.372 174.088 175.328 0.219 0.000 1.043 24 H CA -0.720 55.444 56.048 0.193 0.000 1.232 24 H CB 1.268 31.085 29.762 0.091 0.000 1.406 24 H HN 0.568 nan 8.280 nan 0.000 0.469 25 L N 8.637 129.733 121.223 -0.211 0.000 2.392 25 L HA 0.276 4.616 4.340 -0.000 0.000 0.262 25 L C -2.253 174.459 176.870 -0.264 0.000 1.498 25 L CA -1.038 53.697 54.840 -0.176 0.000 0.820 25 L CB 1.506 43.533 42.059 -0.053 0.000 0.990 25 L HN 0.564 nan 8.230 nan 0.000 0.520 26 P HA -0.088 nan 4.420 nan 0.000 0.218 26 P C 1.466 178.665 177.300 -0.168 0.000 1.149 26 P CA 1.524 64.487 63.100 -0.228 0.000 0.817 26 P CB 0.293 31.886 31.700 -0.179 0.000 0.785 27 A N 0.331 123.045 122.820 -0.177 0.000 1.972 27 A HA -0.204 4.116 4.320 -0.000 0.000 0.219 27 A C 2.372 179.798 177.584 -0.265 0.000 1.169 27 A CA 1.444 53.382 52.037 -0.164 0.000 0.635 27 A CB -1.087 17.871 19.000 -0.071 0.000 0.810 27 A HN 0.083 nan 8.150 nan 0.000 0.446 28 E N 0.194 120.148 120.200 -0.409 0.000 2.152 28 E HA -0.089 4.261 4.350 -0.000 0.000 0.192 28 E C 1.936 178.454 176.600 -0.137 0.000 0.983 28 E CA 0.724 56.888 56.400 -0.394 0.000 0.818 28 E CB -0.221 29.184 29.700 -0.491 0.000 0.758 28 E HN 0.684 nan 8.360 nan 0.000 0.467 29 L N 0.766 121.928 121.223 -0.102 0.000 2.131 29 L HA -0.194 4.146 4.340 -0.000 0.000 0.210 29 L C 2.596 179.499 176.870 0.055 0.000 1.092 29 L CA 0.883 55.714 54.840 -0.014 0.000 0.759 29 L CB -0.374 41.654 42.059 -0.051 0.000 0.903 29 L HN 0.060 nan 8.230 nan 0.000 0.435 30 Q N -0.241 119.546 119.800 -0.022 0.000 2.167 30 Q HA -0.162 4.178 4.340 -0.000 0.000 0.202 30 Q C 2.264 178.245 176.000 -0.031 0.000 0.970 30 Q CA 1.084 56.876 55.803 -0.019 0.000 0.855 30 Q CB -0.333 28.377 28.738 -0.047 0.000 0.911 30 Q HN 0.448 nan 8.270 nan 0.000 0.438 31 L N 0.213 121.399 121.223 -0.061 0.000 2.017 31 L HA -0.147 4.193 4.340 -0.000 0.000 0.208 31 L C 2.188 179.038 176.870 -0.034 0.000 1.073 31 L CA 1.644 56.428 54.840 -0.093 0.000 0.745 31 L CB -0.853 41.132 42.059 -0.123 0.000 0.894 31 L HN 0.154 nan 8.230 nan 0.000 0.432 32 F N 1.376 121.268 119.950 -0.098 0.000 2.095 32 F HA -0.274 4.253 4.527 -0.000 0.000 0.298 32 F C 2.683 178.442 175.800 -0.069 0.000 1.104 32 F CA 2.345 60.306 58.000 -0.066 0.000 1.232 32 F CB -0.299 38.677 39.000 -0.041 0.000 0.987 32 F HN 0.046 nan 8.300 nan 0.000 0.475 33 K N 0.384 120.790 120.400 0.010 0.000 2.032 33 K HA -0.217 4.103 4.320 -0.000 0.000 0.209 33 K C 2.336 178.825 176.600 -0.185 0.000 1.048 33 K CA 1.699 57.912 56.287 -0.124 0.000 0.927 33 K CB -0.222 32.289 32.500 0.020 0.000 0.712 33 K HN 0.263 nan 8.250 nan 0.000 0.441 34 R N -0.272 120.151 120.500 -0.129 0.000 2.105 34 R HA -0.142 4.198 4.340 -0.000 0.000 0.239 34 R C 2.264 178.474 176.300 -0.151 0.000 1.135 34 R CA 1.421 57.449 56.100 -0.120 0.000 0.967 34 R CB -0.306 29.935 30.300 -0.098 0.000 0.861 34 R HN 0.266 nan 8.270 nan 0.000 0.442 35 A N 0.226 122.921 122.820 -0.209 0.000 2.067 35 A HA -0.077 4.243 4.320 -0.000 0.000 0.217 35 A C 1.994 179.381 177.584 -0.328 0.000 1.156 35 A CA 1.517 53.425 52.037 -0.216 0.000 0.683 35 A CB -0.180 18.700 19.000 -0.200 0.000 0.808 35 A HN 0.478 nan 8.150 nan 0.000 0.455 36 T N -3.187 111.116 114.554 -0.418 0.000 2.990 36 T HA 0.362 4.712 4.350 -0.000 0.000 0.249 36 T C 0.605 175.155 174.700 -0.251 0.000 1.039 36 T CA -0.326 61.523 62.100 -0.419 0.000 1.036 36 T CB -0.453 68.001 68.868 -0.690 0.000 0.994 36 T HN 0.149 nan 8.240 nan 0.000 0.489 37 L N 2.214 123.316 121.223 -0.201 0.000 2.578 37 L HA 0.351 4.691 4.340 -0.000 0.000 0.279 37 L C 1.640 178.457 176.870 -0.088 0.000 1.227 37 L CA 1.377 56.145 54.840 -0.120 0.000 0.900 37 L CB 0.099 42.105 42.059 -0.088 0.000 1.144 37 L HN 0.674 nan 8.230 nan 0.000 0.496 38 G N 2.276 111.037 108.800 -0.064 0.000 2.184 38 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.264 38 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.264 38 G C 0.148 175.021 174.900 -0.046 0.000 0.975 38 G CA 0.164 45.237 45.100 -0.045 0.000 0.642 38 G HN 0.565 nan 8.290 nan 0.000 0.536 39 K N 0.584 120.945 120.400 -0.065 0.000 2.328 39 K HA 0.594 4.914 4.320 -0.000 0.000 0.246 39 K C -2.815 173.754 176.600 -0.052 0.000 0.955 39 K CA -2.263 53.989 56.287 -0.058 0.000 0.817 39 K CB 2.523 34.972 32.500 -0.085 0.000 1.208 39 K HN -0.034 nan 8.250 nan 0.000 0.432 40 P HA 0.168 nan 4.420 nan 0.000 0.275 40 P C -0.718 176.569 177.300 -0.023 0.000 1.227 40 P CA -0.304 62.783 63.100 -0.022 0.000 0.781 40 P CB 0.293 31.986 31.700 -0.012 0.000 0.906 41 I N -0.342 120.224 120.570 -0.008 0.000 2.433 41 I HA 0.641 4.811 4.170 -0.000 0.000 0.292 41 I C -0.987 175.148 176.117 0.030 0.000 1.001 41 I CA -1.217 60.092 61.300 0.014 0.000 1.119 41 I CB 2.177 40.198 38.000 0.036 0.000 1.289 41 I HN -0.081 nan 8.210 nan 0.000 0.438 42 V N 7.389 127.326 119.914 0.037 0.000 2.495 42 V HA 0.617 4.737 4.120 -0.000 0.000 0.298 42 V C 0.150 176.261 176.094 0.028 0.000 1.031 42 V CA -0.461 61.856 62.300 0.027 0.000 0.871 42 V CB 1.635 33.472 31.823 0.024 0.000 0.988 42 V HN 0.932 nan 8.190 nan 0.000 0.432 43 M N 3.164 122.778 119.600 0.022 0.000 2.575 43 M HA 0.862 5.342 4.480 -0.000 0.000 0.284 43 M C 0.042 176.344 176.300 0.004 0.000 1.253 43 M CA -0.569 54.737 55.300 0.009 0.000 0.861 43 M CB 2.144 34.783 32.600 0.064 0.000 1.733 43 M HN 0.601 nan 8.290 nan 0.000 0.462 44 G N 0.679 109.462 108.800 -0.028 0.000 2.599 44 G HA2 0.280 4.240 3.960 -0.000 0.000 0.264 44 G HA3 0.280 4.240 3.960 -0.000 0.000 0.264 44 G C 0.333 175.258 174.900 0.041 0.000 1.200 44 G CA -0.515 44.577 45.100 -0.014 0.000 0.896 44 G HN 1.031 nan 8.290 nan 0.000 0.536 45 R N -0.024 120.489 120.500 0.022 0.000 2.091 45 R HA -0.130 4.210 4.340 -0.000 0.000 0.238 45 R C 1.947 178.292 176.300 0.075 0.000 1.136 45 R CA 1.768 57.900 56.100 0.053 0.000 0.959 45 R CB -0.226 29.985 30.300 -0.148 0.000 0.856 45 R HN 0.560 nan 8.270 nan 0.000 0.437 46 N N -0.197 118.504 118.700 0.002 0.000 2.244 46 N HA -0.100 4.640 4.740 -0.000 0.000 0.183 46 N C 1.563 177.067 175.510 -0.011 0.000 1.016 46 N CA 1.789 54.831 53.050 -0.014 0.000 0.866 46 N CB -0.497 37.965 38.487 -0.041 0.000 0.980 46 N HN 0.250 nan 8.380 nan 0.000 0.430 47 T N 0.901 115.455 114.554 0.000 0.000 2.746 47 T HA -0.096 4.254 4.350 -0.000 0.000 0.267 47 T C 1.598 176.314 174.700 0.027 0.000 1.039 47 T CA 0.634 62.726 62.100 -0.014 0.000 1.142 47 T CB -0.380 68.473 68.868 -0.026 0.000 0.866 47 T HN 0.205 nan 8.240 nan 0.000 0.444 48 F N 2.515 122.461 119.950 -0.007 0.000 2.134 48 F HA -0.096 4.431 4.527 -0.000 0.000 0.299 48 F C 2.258 178.070 175.800 0.020 0.000 1.097 48 F CA 1.217 59.230 58.000 0.021 0.000 1.264 48 F CB -0.253 38.791 39.000 0.073 0.000 1.001 48 F HN 0.017 nan 8.300 nan 0.000 0.479 49 E N -0.322 119.810 120.200 -0.114 0.000 2.153 49 E HA -0.186 4.164 4.350 -0.000 0.000 0.194 49 E C 2.455 178.918 176.600 -0.229 0.000 0.988 49 E CA 1.163 57.445 56.400 -0.198 0.000 0.811 49 E CB -0.780 28.912 29.700 -0.014 0.000 0.746 49 E HN 0.412 nan 8.360 nan 0.000 0.466 50 S N 0.341 115.936 115.700 -0.174 0.000 2.368 50 S HA -0.063 4.407 4.470 -0.000 0.000 0.224 50 S C 2.057 176.534 174.600 -0.205 0.000 1.029 50 S CA 0.550 58.648 58.200 -0.171 0.000 0.988 50 S CB -0.083 63.027 63.200 -0.150 0.000 0.838 50 S HN 0.152 nan 8.310 nan 0.000 0.462 51 I N 0.431 120.861 120.570 -0.235 0.000 2.252 51 I HA 0.028 4.198 4.170 -0.000 0.000 0.245 51 I C 2.128 178.087 176.117 -0.263 0.000 1.102 51 I CA 1.033 62.200 61.300 -0.221 0.000 1.385 51 I CB -0.436 37.470 38.000 -0.157 0.000 1.064 51 I HN 0.571 nan 8.210 nan 0.000 0.414 52 G N 1.361 109.901 108.800 -0.434 0.000 2.195 52 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.246 52 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.246 52 G C 0.383 175.081 174.900 -0.337 0.000 0.984 52 G CA 0.262 45.136 45.100 -0.377 0.000 0.633 52 G HN 0.563 nan 8.290 nan 0.000 0.525 53 R N -1.379 118.933 120.500 -0.314 0.000 2.712 53 R HA 0.632 4.972 4.340 -0.000 0.000 0.272 53 R C -3.500 172.875 176.300 0.124 0.000 1.032 53 R CA -1.828 54.227 56.100 -0.075 0.000 0.874 53 R CB 0.342 30.627 30.300 -0.025 0.000 1.256 53 R HN 0.050 nan 8.270 nan 0.000 0.468 54 P HA 0.145 nan 4.420 nan 0.000 0.271 54 P C -0.774 176.609 177.300 0.139 0.000 1.218 54 P CA -0.335 62.917 63.100 0.253 0.000 0.780 54 P CB 0.519 32.308 31.700 0.148 0.000 0.901 55 L N 5.230 126.534 121.223 0.135 0.000 2.265 55 L HA 0.349 4.689 4.340 -0.000 0.000 0.288 55 L C -2.023 174.886 176.870 0.065 0.000 1.058 55 L CA -2.008 52.893 54.840 0.101 0.000 0.809 55 L CB 0.790 42.934 42.059 0.141 0.000 1.179 55 L HN 0.204 nan 8.230 nan 0.000 0.429 56 P HA 0.127 nan 4.420 nan 0.000 0.270 56 P C 0.743 178.051 177.300 0.013 0.000 1.223 56 P CA 0.236 63.352 63.100 0.025 0.000 0.785 56 P CB 0.814 32.526 31.700 0.019 0.000 0.923 57 G N 0.283 109.084 108.800 0.003 0.000 2.179 57 G HA2 -0.254 3.706 3.960 -0.000 0.000 0.260 57 G HA3 -0.254 3.706 3.960 -0.000 0.000 0.260 57 G C 0.124 175.013 174.900 -0.018 0.000 0.977 57 G CA -0.117 44.977 45.100 -0.010 0.000 0.641 57 G HN 0.597 nan 8.290 nan 0.000 0.533 58 R N -1.084 119.410 120.500 -0.009 0.000 2.651 58 R HA 0.586 4.926 4.340 -0.000 0.000 0.278 58 R C -0.631 175.665 176.300 -0.006 0.000 1.010 58 R CA -1.017 55.073 56.100 -0.016 0.000 0.896 58 R CB 1.644 31.933 30.300 -0.019 0.000 1.211 58 R HN 0.263 nan 8.270 nan 0.000 0.456 59 L N 2.784 123.999 121.223 -0.013 0.000 2.433 59 L HA 0.234 4.574 4.340 -0.000 0.000 0.275 59 L C -0.719 176.146 176.870 -0.009 0.000 1.128 59 L CA 0.430 55.262 54.840 -0.013 0.000 0.875 59 L CB 0.235 42.284 42.059 -0.016 0.000 1.171 59 L HN 0.514 nan 8.230 nan 0.000 0.463 60 N N 6.842 125.535 118.700 -0.011 0.000 2.426 60 N HA 0.369 5.109 4.740 -0.000 0.000 0.257 60 N C -0.945 174.536 175.510 -0.048 0.000 1.002 60 N CA -0.376 52.669 53.050 -0.008 0.000 0.942 60 N CB 1.337 39.827 38.487 0.004 0.000 1.112 60 N HN 0.552 nan 8.380 nan 0.000 0.499 61 I N 2.522 123.073 120.570 -0.031 0.000 2.378 61 I HA 0.308 4.478 4.170 -0.000 0.000 0.291 61 I C -0.390 175.703 176.117 -0.041 0.000 0.992 61 I CA -0.848 60.427 61.300 -0.042 0.000 1.154 61 I CB 1.885 39.873 38.000 -0.019 0.000 1.315 61 I HN 0.052 nan 8.210 nan 0.000 0.448 62 V N 7.281 127.155 119.914 -0.067 0.000 2.487 62 V HA 0.390 4.510 4.120 -0.000 0.000 0.298 62 V C -0.092 176.005 176.094 0.005 0.000 1.028 62 V CA -0.669 61.609 62.300 -0.037 0.000 0.860 62 V CB 1.967 33.717 31.823 -0.122 0.000 0.991 62 V HN 0.464 nan 8.190 nan 0.000 0.427 63 L N 4.096 125.329 121.223 0.017 0.000 2.313 63 L HA 0.615 4.955 4.340 -0.000 0.000 0.282 63 L C 0.336 177.216 176.870 0.016 0.000 1.092 63 L CA 0.645 55.493 54.840 0.013 0.000 0.831 63 L CB 1.353 43.411 42.059 -0.001 0.000 1.159 63 L HN 0.742 nan 8.230 nan 0.000 0.442 64 S N 2.475 118.189 115.700 0.023 0.000 2.533 64 S HA 0.435 4.904 4.470 -0.000 0.000 0.271 64 S C 0.213 174.815 174.600 0.004 0.000 1.143 64 S CA -0.782 57.413 58.200 -0.009 0.000 0.891 64 S CB 1.371 64.575 63.200 0.006 0.000 1.105 64 S HN 0.677 nan 8.310 nan 0.000 0.468 65 R N 1.407 121.894 120.500 -0.021 0.000 2.317 65 R HA 0.181 4.521 4.340 -0.000 0.000 0.208 65 R C 0.530 176.830 176.300 -0.000 0.000 0.914 65 R CA 0.032 56.128 56.100 -0.007 0.000 1.060 65 R CB 0.205 30.497 30.300 -0.014 0.000 1.015 65 R HN 0.589 nan 8.270 nan 0.000 0.498 66 Q N 0.880 120.679 119.800 -0.003 0.000 2.344 66 Q HA 0.093 4.433 4.340 -0.000 0.000 0.253 66 Q C 0.890 176.934 176.000 0.074 0.000 1.050 66 Q CA 0.061 55.877 55.803 0.022 0.000 0.912 66 Q CB 1.342 30.075 28.738 -0.010 0.000 1.258 66 Q HN 0.288 nan 8.270 nan 0.000 0.443 67 T N 1.928 116.512 114.554 0.050 0.000 2.699 67 T HA -0.244 4.106 4.350 -0.000 0.000 0.268 67 T C 1.341 176.076 174.700 0.058 0.000 1.036 67 T CA 2.152 64.279 62.100 0.046 0.000 1.147 67 T CB -0.610 68.274 68.868 0.026 0.000 0.862 67 T HN 0.781 nan 8.240 nan 0.000 0.446 68 D N -0.852 119.589 120.400 0.068 0.000 2.319 68 D HA 0.335 4.975 4.640 -0.000 0.000 0.230 68 D C 0.349 176.711 176.300 0.103 0.000 1.094 68 D CA -0.506 53.532 54.000 0.063 0.000 0.856 68 D CB -0.536 40.294 40.800 0.049 0.000 0.915 68 D HN 0.681 nan 8.370 nan 0.000 0.517 69 Y N 0.703 120.997 120.300 -0.009 0.000 2.425 69 Y HA 0.459 5.009 4.550 -0.000 0.000 0.347 69 Y C 0.340 176.225 175.900 -0.026 0.000 0.976 69 Y CA -0.383 57.711 58.100 -0.009 0.000 1.190 69 Y CB 0.816 39.271 38.460 -0.007 0.000 1.136 69 Y HN 0.194 nan 8.280 nan 0.000 0.517 70 Q N 6.386 125.956 119.800 -0.384 0.000 3.662 70 Q HA 0.407 4.747 4.340 -0.000 0.000 0.237 70 Q C -2.959 172.821 176.000 -0.367 0.000 0.895 70 Q CA -1.621 53.979 55.803 -0.339 0.000 0.767 70 Q CB -0.424 28.221 28.738 -0.154 0.000 1.469 70 Q HN 0.591 nan 8.270 nan 0.000 0.424 71 P HA 0.474 nan 4.420 nan 0.000 0.269 71 P C 0.279 177.463 177.300 -0.194 0.000 1.215 71 P CA 0.325 63.245 63.100 -0.299 0.000 0.780 71 P CB 0.657 32.203 31.700 -0.258 0.000 0.898 72 E N 0.443 120.596 120.200 -0.078 0.000 2.384 72 E HA 0.406 4.756 4.350 -0.000 0.000 0.266 72 E C 1.240 177.814 176.600 -0.043 0.000 1.012 72 E CA 0.005 56.373 56.400 -0.054 0.000 0.901 72 E CB -0.624 29.066 29.700 -0.016 0.000 0.967 72 E HN 0.934 nan 8.360 nan 0.000 0.435 73 G N -0.247 108.518 108.800 -0.058 0.000 2.175 73 G HA2 -0.044 3.916 3.960 -0.000 0.000 0.244 73 G HA3 -0.044 3.916 3.960 -0.000 0.000 0.244 73 G C 0.566 175.422 174.900 -0.073 0.000 0.982 73 G CA 0.651 45.730 45.100 -0.036 0.000 0.641 73 G HN 2.034 nan 8.290 nan 0.000 0.527 74 V N -3.266 116.550 119.914 -0.163 0.000 3.102 74 V HA 0.937 5.057 4.120 -0.000 0.000 0.312 74 V C -0.016 175.965 176.094 -0.189 0.000 1.135 74 V CA -0.354 61.815 62.300 -0.219 0.000 1.022 74 V CB 1.959 33.504 31.823 -0.463 0.000 1.056 74 V HN 0.374 nan 8.190 nan 0.000 0.436 75 T N 2.336 116.800 114.554 -0.150 0.000 2.743 75 T HA 0.603 4.953 4.350 -0.000 0.000 0.292 75 T C -0.257 174.376 174.700 -0.111 0.000 0.972 75 T CA -0.179 61.855 62.100 -0.110 0.000 0.967 75 T CB 1.054 69.880 68.868 -0.069 0.000 0.926 75 T HN 0.700 nan 8.240 nan 0.000 0.459 76 V N 5.106 124.960 119.914 -0.100 0.000 2.481 76 V HA 0.646 4.766 4.120 -0.000 0.000 0.286 76 V C 0.252 176.333 176.094 -0.021 0.000 1.042 76 V CA -0.599 61.667 62.300 -0.056 0.000 0.928 76 V CB 1.337 33.137 31.823 -0.038 0.000 0.986 76 V HN 0.773 nan 8.190 nan 0.000 0.462 77 V N 1.829 121.741 119.914 -0.003 0.000 2.962 77 V HA 0.920 5.040 4.120 -0.000 0.000 0.313 77 V C 0.366 176.466 176.094 0.011 0.000 1.099 77 V CA -0.169 62.131 62.300 0.001 0.000 0.971 77 V CB 1.867 33.688 31.823 -0.004 0.000 1.028 77 V HN 0.839 nan 8.190 nan 0.000 0.430 78 A N 1.783 124.608 122.820 0.009 0.000 2.348 78 A HA 0.628 4.948 4.320 -0.000 0.000 0.224 78 A C 0.957 178.545 177.584 0.006 0.000 1.227 78 A CA 0.795 52.837 52.037 0.010 0.000 0.885 78 A CB -0.383 18.623 19.000 0.010 0.000 0.933 78 A HN 1.614 nan 8.150 nan 0.000 0.506 79 T N -4.671 109.887 114.554 0.006 0.000 2.868 79 T HA 0.527 4.877 4.350 -0.000 0.000 0.306 79 T C 0.652 175.357 174.700 0.008 0.000 1.224 79 T CA -0.561 61.543 62.100 0.007 0.000 1.012 79 T CB 0.687 69.559 68.868 0.007 0.000 1.221 79 T HN -0.071 nan 8.240 nan 0.000 0.499 80 L N 0.349 121.579 121.223 0.011 0.000 2.083 80 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 80 L C 2.695 179.574 176.870 0.015 0.000 1.083 80 L CA 1.387 56.236 54.840 0.015 0.000 0.752 80 L CB -0.536 41.535 42.059 0.021 0.000 0.899 80 L HN 0.694 nan 8.230 nan 0.000 0.433 81 E N 0.082 120.290 120.200 0.013 0.000 2.110 81 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 81 E C 1.813 178.418 176.600 0.009 0.000 0.988 81 E CA 1.118 57.525 56.400 0.012 0.000 0.804 81 E CB -0.193 29.514 29.700 0.011 0.000 0.745 81 E HN 0.363 nan 8.360 nan 0.000 0.458 82 D N -0.588 119.816 120.400 0.007 0.000 2.183 82 D HA -0.033 4.607 4.640 -0.000 0.000 0.203 82 D C 1.684 177.985 176.300 0.003 0.000 0.969 82 D CA 1.143 55.145 54.000 0.004 0.000 0.842 82 D CB -0.183 40.618 40.800 0.002 0.000 0.957 82 D HN 0.194 nan 8.370 nan 0.000 0.484 83 A N 0.454 123.277 122.820 0.005 0.000 1.898 83 A HA -0.120 4.200 4.320 -0.000 0.000 0.216 83 A C 2.471 180.059 177.584 0.007 0.000 1.181 83 A CA 1.007 53.047 52.037 0.005 0.000 0.620 83 A CB -0.666 18.339 19.000 0.009 0.000 0.819 83 A HN 0.136 nan 8.150 nan 0.000 0.442 84 V N -0.325 119.596 119.914 0.012 0.000 2.343 84 V HA -0.222 3.898 4.120 -0.000 0.000 0.247 84 V C 2.587 178.686 176.094 0.009 0.000 1.051 84 V CA 1.965 64.273 62.300 0.014 0.000 1.036 84 V CB -0.655 31.178 31.823 0.017 0.000 0.654 84 V HN 0.380 nan 8.190 nan 0.000 0.451 85 V N 0.364 120.281 119.914 0.006 0.000 2.343 85 V HA -0.256 3.864 4.120 -0.000 0.000 0.247 85 V C 2.712 178.806 176.094 0.000 0.000 1.051 85 V CA 1.986 64.288 62.300 0.003 0.000 1.036 85 V CB -1.175 30.649 31.823 0.002 0.000 0.654 85 V HN 0.564 nan 8.190 nan 0.000 0.451 86 A N 0.009 122.828 122.820 -0.002 0.000 1.978 86 A HA -0.123 4.197 4.320 -0.000 0.000 0.220 86 A C 2.362 179.942 177.584 -0.006 0.000 1.170 86 A CA 1.995 54.028 52.037 -0.007 0.000 0.636 86 A CB -0.654 18.339 19.000 -0.012 0.000 0.810 86 A HN 0.595 nan 8.150 nan 0.000 0.448 87 A N -1.289 121.530 122.820 -0.002 0.000 2.067 87 A HA 0.402 4.722 4.320 -0.000 0.000 0.219 87 A C 1.765 179.349 177.584 0.000 0.000 1.158 87 A CA 1.555 53.592 52.037 -0.000 0.000 0.661 87 A CB -1.189 17.814 19.000 0.005 0.000 0.801 87 A HN 2.157 nan 8.150 nan 0.000 0.452 88 G N -0.866 107.935 108.800 0.001 0.000 2.750 88 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.228 88 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.228 88 G C -0.401 174.502 174.900 0.005 0.000 1.367 88 G CA 0.074 45.175 45.100 0.002 0.000 0.871 88 G HN 0.437 nan 8.290 nan 0.000 0.560 89 D N 0.419 120.822 120.400 0.005 0.000 2.741 89 D HA 0.440 5.080 4.640 -0.000 0.000 0.233 89 D C 1.077 177.382 176.300 0.009 0.000 1.160 89 D CA 0.520 54.525 54.000 0.008 0.000 1.003 89 D CB -0.121 40.684 40.800 0.007 0.000 1.064 89 D HN 0.905 nan 8.370 nan 0.000 0.503 90 V N -0.895 119.025 119.914 0.010 0.000 3.193 90 V HA 0.439 4.559 4.120 -0.000 0.000 0.320 90 V C 1.484 177.588 176.094 0.016 0.000 1.112 90 V CA -0.707 61.599 62.300 0.010 0.000 1.026 90 V CB 1.763 33.589 31.823 0.005 0.000 1.128 90 V HN 0.179 nan 8.190 nan 0.000 0.452 91 E N -0.034 120.177 120.200 0.019 0.000 2.152 91 E HA -0.028 4.322 4.350 -0.000 0.000 0.192 91 E C 0.574 177.196 176.600 0.037 0.000 0.983 91 E CA 1.189 57.605 56.400 0.028 0.000 0.818 91 E CB 0.340 30.058 29.700 0.030 0.000 0.758 91 E HN 0.830 nan 8.360 nan 0.000 0.467 92 E N -0.074 120.145 120.200 0.031 0.000 2.347 92 E HA 0.249 4.599 4.350 -0.000 0.000 0.285 92 E C -1.729 174.883 176.600 0.019 0.000 0.925 92 E CA -0.726 55.699 56.400 0.040 0.000 0.779 92 E CB 1.102 30.835 29.700 0.055 0.000 1.233 92 E HN 0.097 nan 8.360 nan 0.000 0.414 93 L N 1.016 122.256 121.223 0.027 0.000 2.342 93 L HA 0.708 5.048 4.340 -0.000 0.000 0.271 93 L C -0.934 175.942 176.870 0.009 0.000 1.008 93 L CA -0.725 54.122 54.840 0.012 0.000 0.818 93 L CB 1.531 43.604 42.059 0.023 0.000 1.296 93 L HN 0.430 nan 8.230 nan 0.000 0.427 94 M N 3.916 123.506 119.600 -0.017 0.000 2.078 94 M HA 0.472 4.952 4.480 -0.000 0.000 0.320 94 M C -0.789 175.536 176.300 0.043 0.000 0.969 94 M CA -0.311 54.971 55.300 -0.030 0.000 0.929 94 M CB 1.236 33.756 32.600 -0.133 0.000 1.504 94 M HN 0.637 nan 8.290 nan 0.000 0.419 95 I N 5.036 125.670 120.570 0.107 0.000 2.396 95 I HA 0.139 4.309 4.170 -0.000 0.000 0.289 95 I C 1.284 177.536 176.117 0.225 0.000 1.056 95 I CA 0.104 61.489 61.300 0.143 0.000 1.365 95 I CB 0.634 38.743 38.000 0.182 0.000 1.407 95 I HN 0.713 nan 8.210 nan 0.000 0.509 96 I N 3.047 123.710 120.570 0.155 0.000 4.009 96 I HA 0.679 4.849 4.170 -0.000 0.000 0.331 96 I C 0.568 176.726 176.117 0.068 0.000 1.462 96 I CA -0.257 61.191 61.300 0.246 0.000 1.117 96 I CB 0.083 38.279 38.000 0.326 0.000 1.091 96 I HN 0.685 nan 8.210 nan 0.000 0.410 97 G N 0.306 108.901 108.800 -0.342 0.000 2.353 97 G HA2 0.238 4.198 3.960 -0.000 0.000 0.615 97 G HA3 0.238 4.198 3.960 -0.000 0.000 0.615 97 G C -0.339 174.290 174.900 -0.451 0.000 1.280 97 G CA -0.549 44.014 45.100 -0.895 0.000 1.000 97 G HN 0.519 nan 8.290 nan 0.000 0.516 98 G N -1.370 107.218 108.800 -0.354 0.000 2.849 98 G HA2 0.724 4.684 3.960 -0.000 0.000 0.174 98 G HA3 0.724 4.684 3.960 -0.000 0.000 0.174 98 G C 1.638 176.360 174.900 -0.297 0.000 1.370 98 G CA 1.294 46.203 45.100 -0.318 0.000 1.040 98 G HN 1.963 nan 8.290 nan 0.000 0.582 99 A N -0.784 122.048 122.820 0.020 0.000 1.908 99 A HA -0.102 4.217 4.320 -0.000 0.000 0.218 99 A C 2.594 180.222 177.584 0.073 0.000 1.181 99 A CA 3.350 55.487 52.037 0.166 0.000 0.627 99 A CB -1.474 17.638 19.000 0.186 0.000 0.818 99 A HN 1.086 nan 8.150 nan 0.000 0.445 100 T N -1.505 113.056 114.554 0.011 0.000 2.746 100 T HA -0.137 4.213 4.350 -0.000 0.000 0.267 100 T C 1.728 176.423 174.700 -0.009 0.000 1.039 100 T CA 1.594 63.699 62.100 0.009 0.000 1.142 100 T CB -0.456 68.410 68.868 -0.004 0.000 0.866 100 T HN 0.235 nan 8.240 nan 0.000 0.444 101 I N 0.086 120.609 120.570 -0.079 0.000 2.286 101 I HA 0.008 4.178 4.170 -0.000 0.000 0.245 101 I C 2.410 178.526 176.117 -0.001 0.000 1.104 101 I CA 0.948 62.202 61.300 -0.076 0.000 1.397 101 I CB -1.621 36.287 38.000 -0.154 0.000 1.072 101 I HN 0.199 nan 8.210 nan 0.000 0.417 102 Y N 1.765 122.068 120.300 0.004 0.000 2.224 102 Y HA -0.161 4.389 4.550 -0.000 0.000 0.289 102 Y C 2.527 178.377 175.900 -0.084 0.000 1.146 102 Y CA 0.893 58.957 58.100 -0.060 0.000 1.182 102 Y CB -1.132 37.199 38.460 -0.215 0.000 0.983 102 Y HN 0.254 nan 8.280 nan 0.000 0.524 103 N N 0.129 118.895 118.700 0.110 0.000 2.120 103 N HA -0.162 4.578 4.740 -0.000 0.000 0.188 103 N C 1.686 177.245 175.510 0.081 0.000 1.024 103 N CA 1.418 54.508 53.050 0.067 0.000 0.852 103 N CB -0.468 38.055 38.487 0.060 0.000 1.003 103 N HN 0.494 nan 8.380 nan 0.000 0.424 104 Q N -0.942 118.902 119.800 0.073 0.000 2.224 104 Q HA 0.043 4.383 4.340 -0.000 0.000 0.203 104 Q C 1.279 177.329 176.000 0.084 0.000 0.970 104 Q CA 0.838 56.682 55.803 0.067 0.000 0.865 104 Q CB 0.140 28.906 28.738 0.045 0.000 0.922 104 Q HN 0.397 nan 8.270 nan 0.000 0.445 105 C N -0.624 118.741 119.300 0.108 0.000 3.070 105 C HA 0.172 4.632 4.460 -0.000 0.000 0.280 105 C C 2.101 177.186 174.990 0.158 0.000 1.264 105 C CA -0.596 58.496 59.018 0.123 0.000 1.690 105 C CB -0.498 27.322 27.740 0.134 0.000 2.049 105 C HN 0.466 nan 8.230 nan 0.000 0.636 106 L N 2.662 123.994 121.223 0.181 0.000 2.012 106 L HA -0.090 4.250 4.340 -0.000 0.000 0.210 106 L C 2.522 179.541 176.870 0.248 0.000 1.073 106 L CA 2.599 57.593 54.840 0.257 0.000 0.748 106 L CB -0.687 41.540 42.059 0.280 0.000 0.891 106 L HN 0.283 nan 8.230 nan 0.000 0.431 107 A N -0.880 122.051 122.820 0.184 0.000 2.019 107 A HA -0.001 4.319 4.320 -0.000 0.000 0.219 107 A C 2.260 179.813 177.584 -0.052 0.000 1.164 107 A CA 1.533 53.583 52.037 0.021 0.000 0.644 107 A CB -0.912 18.138 19.000 0.083 0.000 0.805 107 A HN 0.571 nan 8.150 nan 0.000 0.449 108 A N -0.904 121.937 122.820 0.035 0.000 2.238 108 A HA 0.619 4.939 4.320 -0.000 0.000 0.210 108 A C 1.261 178.886 177.584 0.069 0.000 1.179 108 A CA 0.606 52.662 52.037 0.031 0.000 0.827 108 A CB -0.605 18.424 19.000 0.048 0.000 0.856 108 A HN 0.915 nan 8.150 nan 0.000 0.488 109 A N 0.480 123.381 122.820 0.136 0.000 2.488 109 A HA 0.345 4.665 4.320 -0.000 0.000 0.249 109 A C 0.476 178.187 177.584 0.211 0.000 1.083 109 A CA 0.027 52.192 52.037 0.214 0.000 0.768 109 A CB 0.176 19.374 19.000 0.329 0.000 1.017 109 A HN 0.351 nan 8.150 nan 0.000 0.496 110 D N 1.332 121.847 120.400 0.192 0.000 2.213 110 D HA 0.038 4.678 4.640 -0.000 0.000 0.205 110 D C 0.495 176.962 176.300 0.279 0.000 0.961 110 D CA 1.138 55.244 54.000 0.176 0.000 0.853 110 D CB 0.291 41.166 40.800 0.125 0.000 0.967 110 D HN 0.601 nan 8.370 nan 0.000 0.496 111 R N -0.185 120.502 120.500 0.310 0.000 2.698 111 R HA 0.594 4.934 4.340 -0.000 0.000 0.275 111 R C -1.018 175.416 176.300 0.224 0.000 1.001 111 R CA -0.622 55.642 56.100 0.273 0.000 0.896 111 R CB 2.305 32.744 30.300 0.231 0.000 1.218 111 R HN -0.135 nan 8.270 nan 0.000 0.462 112 L N 2.372 123.602 121.223 0.012 0.000 2.362 112 L HA 0.490 4.830 4.340 -0.000 0.000 0.275 112 L C -1.142 175.649 176.870 -0.132 0.000 0.998 112 L CA -0.803 53.978 54.840 -0.098 0.000 0.820 112 L CB 1.674 43.427 42.059 -0.510 0.000 1.270 112 L HN 0.566 nan 8.230 nan 0.000 0.415 113 Y N 4.249 124.466 120.300 -0.138 0.000 2.595 113 Y HA 0.460 5.010 4.550 -0.000 0.000 0.336 113 Y C -0.151 175.633 175.900 -0.195 0.000 0.996 113 Y CA -0.491 57.583 58.100 -0.045 0.000 1.260 113 Y CB 0.959 39.545 38.460 0.210 0.000 1.108 113 Y HN 0.331 nan 8.280 nan 0.000 0.509 114 L N 3.443 124.426 121.223 -0.399 0.000 2.307 114 L HA 0.534 4.874 4.340 -0.000 0.000 0.284 114 L C -0.179 176.431 176.870 -0.435 0.000 1.023 114 L CA -0.596 53.903 54.840 -0.568 0.000 0.810 114 L CB 1.868 43.395 42.059 -0.887 0.000 1.231 114 L HN 0.451 nan 8.230 nan 0.000 0.423 115 T N 1.453 115.826 114.554 -0.302 0.000 2.771 115 T HA 0.380 4.730 4.350 -0.000 0.000 0.281 115 T C -0.446 174.038 174.700 -0.360 0.000 0.982 115 T CA -0.519 61.495 62.100 -0.144 0.000 0.978 115 T CB 0.480 69.374 68.868 0.043 0.000 0.930 115 T HN 0.322 nan 8.240 nan 0.000 0.447 116 H N 3.212 122.240 119.070 -0.069 0.000 2.519 116 H HA 0.409 4.965 4.556 0.000 0.000 0.316 116 H C -0.175 175.106 175.328 -0.079 0.000 1.065 116 H CA -0.405 55.580 56.048 -0.106 0.000 1.264 116 H CB 1.125 30.829 29.762 -0.098 0.000 1.413 116 H HN 0.461 nan 8.280 nan 0.000 0.465 117 I N 2.187 122.696 120.570 -0.102 0.000 2.336 117 I HA 0.040 4.210 4.170 -0.000 0.000 0.292 117 I C 0.934 176.964 176.117 -0.146 0.000 0.991 117 I CA -0.377 60.807 61.300 -0.193 0.000 1.227 117 I CB 1.515 39.143 38.000 -0.620 0.000 1.366 117 I HN 0.500 nan 8.210 nan 0.000 0.466 118 E N 7.573 127.741 120.200 -0.054 0.000 1.775 118 E HA 0.268 4.618 4.350 -0.000 0.000 0.266 118 E C -1.349 175.192 176.600 -0.098 0.000 1.191 118 E CA -0.242 56.135 56.400 -0.039 0.000 1.048 118 E CB 0.277 29.992 29.700 0.024 0.000 1.081 118 E HN 0.393 nan 8.360 nan 0.000 0.434 119 L N 2.526 123.654 121.223 -0.158 0.000 2.611 119 L HA 0.337 4.677 4.340 -0.000 0.000 0.260 119 L C -1.372 175.440 176.870 -0.096 0.000 0.924 119 L CA -0.248 54.466 54.840 -0.210 0.000 0.901 119 L CB 2.362 44.116 42.059 -0.508 0.000 1.369 119 L HN 0.060 nan 8.230 nan 0.000 0.415 120 T N 3.129 117.664 114.554 -0.033 0.000 2.758 120 T HA 0.672 5.022 4.350 -0.000 0.000 0.285 120 T C -0.597 174.125 174.700 0.037 0.000 0.981 120 T CA -0.192 61.919 62.100 0.019 0.000 0.965 120 T CB 1.018 69.906 68.868 0.033 0.000 0.927 120 T HN 0.726 nan 8.240 nan 0.000 0.448 121 T N 2.461 117.054 114.554 0.065 0.000 2.916 121 T HA 0.363 4.713 4.350 -0.000 0.000 0.305 121 T C -0.881 173.867 174.700 0.081 0.000 1.119 121 T CA -0.733 61.414 62.100 0.078 0.000 1.008 121 T CB 1.671 70.607 68.868 0.114 0.000 1.129 121 T HN 0.685 nan 8.240 nan 0.000 0.480 122 E N 1.263 121.501 120.200 0.064 0.000 2.413 122 E HA 0.477 4.827 4.350 -0.000 0.000 0.263 122 E C 0.026 176.616 176.600 -0.017 0.000 1.015 122 E CA -0.106 56.330 56.400 0.060 0.000 0.916 122 E CB 0.337 30.065 29.700 0.046 0.000 0.947 122 E HN 0.745 nan 8.360 nan 0.000 0.440 123 G N 1.929 110.690 108.800 -0.064 0.000 2.605 123 G HA2 0.299 4.259 3.960 -0.000 0.000 0.296 123 G HA3 0.299 4.259 3.960 -0.000 0.000 0.296 123 G C -0.794 173.828 174.900 -0.463 0.000 1.304 123 G CA -0.422 44.440 45.100 -0.396 0.000 0.941 123 G HN 0.667 nan 8.290 nan 0.000 0.475 124 D N -1.795 118.263 120.400 -0.570 0.000 2.540 124 D HA 0.229 4.869 4.640 -0.000 0.000 0.229 124 D C 0.145 176.180 176.300 -0.441 0.000 1.250 124 D CA -0.172 53.604 54.000 -0.373 0.000 0.817 124 D CB 0.718 41.469 40.800 -0.083 0.000 1.060 124 D HN 0.266 nan 8.370 nan 0.000 0.508 125 T N -0.101 113.943 114.554 -0.850 0.000 3.041 125 T HA 0.378 4.728 4.350 -0.000 0.000 0.321 125 T C -1.472 172.939 174.700 -0.481 0.000 1.184 125 T CA -0.722 61.179 62.100 -0.331 0.000 1.050 125 T CB 1.567 70.340 68.868 -0.158 0.000 1.159 125 T HN 0.069 nan 8.240 nan 0.000 0.469 126 W N 1.753 123.136 121.300 0.139 0.000 2.844 126 W HA 0.547 5.207 4.660 -0.000 0.000 0.340 126 W C -0.450 176.211 176.519 0.238 0.000 1.093 126 W CA -1.378 56.077 57.345 0.183 0.000 1.212 126 W CB 1.620 31.160 29.460 0.135 0.000 1.422 126 W HN 0.593 nan 8.180 nan 0.000 0.515 127 F N 4.139 124.275 119.950 0.309 0.000 2.450 127 F HA 0.211 4.738 4.527 -0.000 0.000 0.339 127 F C -1.445 174.500 175.800 0.242 0.000 1.146 127 F CA -1.087 57.035 58.000 0.203 0.000 1.267 127 F CB 0.377 39.413 39.000 0.058 0.000 1.178 127 F HN -0.076 nan 8.300 nan 0.000 0.585 128 P HA -0.006 nan 4.420 nan 0.000 0.273 128 P C -1.189 176.186 177.300 0.124 0.000 1.250 128 P CA -0.134 62.914 63.100 -0.087 0.000 0.793 128 P CB 0.460 32.038 31.700 -0.202 0.000 1.011 129 D N 0.419 120.865 120.400 0.077 0.000 2.600 129 D HA -0.034 4.606 4.640 -0.000 0.000 0.226 129 D C 1.042 177.364 176.300 0.037 0.000 1.119 129 D CA -0.194 53.826 54.000 0.034 0.000 1.051 129 D CB -0.929 39.844 40.800 -0.045 0.000 1.106 129 D HN 0.280 nan 8.370 nan 0.000 0.491 130 Y N 0.411 120.817 120.300 0.177 0.000 2.384 130 Y HA -0.062 4.488 4.550 -0.000 0.000 0.289 130 Y C 1.341 177.481 175.900 0.401 0.000 1.152 130 Y CA 0.886 59.174 58.100 0.314 0.000 1.258 130 Y CB -0.497 38.121 38.460 0.263 0.000 0.979 130 Y HN 0.201 nan 8.280 nan 0.000 0.549 131 E N 1.139 121.135 120.200 -0.339 0.000 2.478 131 E HA -0.177 4.173 4.350 -0.000 0.000 0.198 131 E C 1.905 178.494 176.600 -0.019 0.000 1.046 131 E CA 0.740 57.060 56.400 -0.132 0.000 0.870 131 E CB -0.158 29.366 29.700 -0.293 0.000 0.818 131 E HN 0.869 nan 8.360 nan 0.000 0.527 132 Q N -0.052 119.681 119.800 -0.113 0.000 2.364 132 Q HA -0.119 4.221 4.340 -0.000 0.000 0.207 132 Q C 0.177 176.049 176.000 -0.213 0.000 0.970 132 Q CA 0.857 56.531 55.803 -0.216 0.000 0.888 132 Q CB -0.130 28.396 28.738 -0.354 0.000 0.951 132 Q HN 0.312 nan 8.270 nan 0.000 0.469 133 Y N 0.518 120.914 120.300 0.161 0.000 2.596 133 Y HA 0.403 4.953 4.550 -0.000 0.000 0.326 133 Y C 0.265 176.100 175.900 -0.109 0.000 1.167 133 Y CA -1.676 56.417 58.100 -0.010 0.000 1.246 133 Y CB 0.983 39.376 38.460 -0.113 0.000 1.347 133 Y HN -0.031 nan 8.280 nan 0.000 0.515 134 N N 0.415 119.012 118.700 -0.170 0.000 2.443 134 N HA 0.257 4.997 4.740 -0.000 0.000 0.295 134 N C -1.623 173.571 175.510 -0.526 0.000 1.076 134 N CA -0.481 52.455 53.050 -0.191 0.000 0.919 134 N CB 1.380 39.819 38.487 -0.080 0.000 1.176 134 N HN 0.547 nan 8.380 nan 0.000 0.487 135 W N -0.073 121.296 121.300 0.116 0.000 2.975 135 W HA 0.383 5.043 4.660 -0.000 0.000 0.342 135 W C -0.144 176.412 176.519 0.061 0.000 1.168 135 W CA -0.710 56.693 57.345 0.097 0.000 1.141 135 W CB 1.197 30.739 29.460 0.136 0.000 1.445 135 W HN 0.299 nan 8.180 nan 0.000 0.560 136 Q N 1.504 121.478 119.800 0.291 0.000 2.330 136 Q HA 0.287 4.627 4.340 -0.000 0.000 0.269 136 Q C -1.003 175.084 176.000 0.144 0.000 1.022 136 Q CA -0.597 55.306 55.803 0.168 0.000 0.796 136 Q CB 1.919 30.718 28.738 0.103 0.000 1.271 136 Q HN 0.429 nan 8.270 nan 0.000 0.450 137 E N 4.306 124.566 120.200 0.100 0.000 2.259 137 E HA 0.185 4.535 4.350 -0.000 0.000 0.281 137 E C 0.213 176.833 176.600 0.034 0.000 1.037 137 E CA -0.054 56.373 56.400 0.046 0.000 0.854 137 E CB 0.544 30.276 29.700 0.052 0.000 1.051 137 E HN 0.818 nan 8.360 nan 0.000 0.409 138 I N 0.462 121.034 120.570 0.003 0.000 4.181 138 I HA 0.385 4.555 4.170 -0.000 0.000 0.331 138 I C -0.143 175.988 176.117 0.023 0.000 1.312 138 I CA -0.303 61.005 61.300 0.014 0.000 1.146 138 I CB 0.463 38.470 38.000 0.012 0.000 1.074 138 I HN 0.255 nan 8.210 nan 0.000 0.402 139 E N 0.460 120.665 120.200 0.009 0.000 2.366 139 E HA 0.467 4.817 4.350 -0.000 0.000 0.278 139 E C -1.570 175.079 176.600 0.081 0.000 0.923 139 E CA -0.735 55.713 56.400 0.080 0.000 0.761 139 E CB 2.499 32.296 29.700 0.162 0.000 1.231 139 E HN 0.286 nan 8.360 nan 0.000 0.443 140 H N 1.049 120.138 119.070 0.031 0.000 3.083 140 H HA 0.309 4.865 4.556 -0.000 0.000 0.339 140 H C -1.618 173.730 175.328 0.033 0.000 1.020 140 H CA -0.357 55.692 56.048 0.000 0.000 1.360 140 H CB 1.133 30.874 29.762 -0.034 0.000 1.811 140 H HN 0.372 nan 8.280 nan 0.000 0.493 141 E N 3.216 123.516 120.200 0.167 0.000 2.263 141 E HA 0.339 4.689 4.350 -0.000 0.000 0.268 141 E C -1.129 175.348 176.600 -0.205 0.000 0.884 141 E CA -0.843 55.560 56.400 0.005 0.000 0.766 141 E CB 2.354 32.069 29.700 0.026 0.000 1.196 141 E HN 0.359 nan 8.360 nan 0.000 0.416 142 S N 1.990 117.493 115.700 -0.328 0.000 2.475 142 S HA 0.521 4.991 4.470 -0.000 0.000 0.298 142 S C -1.225 172.980 174.600 -0.658 0.000 1.119 142 S CA -0.510 57.493 58.200 -0.328 0.000 1.085 142 S CB 0.412 63.550 63.200 -0.104 0.000 1.028 142 S HN 0.319 nan 8.310 nan 0.000 0.489 143 Y N 0.693 120.793 120.300 -0.333 0.000 2.462 143 Y HA 0.617 5.167 4.550 -0.000 0.000 0.346 143 Y C 0.265 175.934 175.900 -0.384 0.000 0.976 143 Y CA -0.972 56.852 58.100 -0.460 0.000 1.044 143 Y CB 1.448 39.329 38.460 -0.964 0.000 1.230 143 Y HN 0.725 nan 8.280 nan 0.000 0.455 144 A N 1.881 124.671 122.820 -0.050 0.000 2.316 144 A HA 0.759 5.079 4.320 -0.000 0.000 0.284 144 A C 0.103 177.710 177.584 0.038 0.000 1.115 144 A CA -0.310 51.718 52.037 -0.015 0.000 0.812 144 A CB 0.087 19.088 19.000 0.002 0.000 1.064 144 A HN 0.924 nan 8.150 nan 0.000 0.489 145 A N 1.901 124.759 122.820 0.062 0.000 2.547 145 A HA 0.455 4.775 4.320 -0.000 0.000 0.233 145 A C 0.253 177.874 177.584 0.062 0.000 1.067 145 A CA 0.790 52.878 52.037 0.085 0.000 0.763 145 A CB -0.203 18.832 19.000 0.060 0.000 1.007 145 A HN 1.138 nan 8.150 nan 0.000 0.506 146 D N -1.196 119.241 120.400 0.061 0.000 2.895 146 D HA 0.293 4.933 4.640 -0.000 0.000 0.320 146 D C -0.459 175.863 176.300 0.036 0.000 1.249 146 D CA -0.425 53.604 54.000 0.047 0.000 0.997 146 D CB -0.089 40.745 40.800 0.057 0.000 1.430 146 D HN 0.198 nan 8.370 nan 0.000 0.558 147 D N -0.970 119.450 120.400 0.033 0.000 2.363 147 D HA 0.037 4.677 4.640 -0.000 0.000 0.226 147 D C 0.753 177.076 176.300 0.038 0.000 1.020 147 D CA 0.601 54.617 54.000 0.028 0.000 0.892 147 D CB 0.306 41.120 40.800 0.022 0.000 0.900 147 D HN 0.325 nan 8.370 nan 0.000 0.531 148 K N -0.184 120.245 120.400 0.048 0.000 2.373 148 K HA 0.152 4.472 4.320 -0.000 0.000 0.200 148 K C 0.061 176.706 176.600 0.074 0.000 1.054 148 K CA -0.049 56.281 56.287 0.070 0.000 1.065 148 K CB 1.065 33.597 32.500 0.054 0.000 0.886 148 K HN -0.057 nan 8.250 nan 0.000 0.546 149 N N 1.698 120.427 118.700 0.050 0.000 2.540 149 N HA 0.133 4.873 4.740 -0.000 0.000 0.275 149 N C -2.495 173.009 175.510 -0.011 0.000 1.053 149 N CA -1.065 52.002 53.050 0.028 0.000 0.876 149 N CB 2.134 40.666 38.487 0.074 0.000 1.284 149 N HN -0.107 nan 8.380 nan 0.000 0.518 150 P HA 0.044 nan 4.420 nan 0.000 0.255 150 P C -0.472 176.595 177.300 -0.389 0.000 1.248 150 P CA 0.703 63.631 63.100 -0.288 0.000 0.807 150 P CB 0.443 31.906 31.700 -0.395 0.000 1.150 151 H N -0.220 118.904 119.070 0.089 0.000 2.622 151 H HA 0.308 4.864 4.556 -0.000 0.000 0.363 151 H C 0.429 175.845 175.328 0.147 0.000 1.151 151 H CA -0.782 55.312 56.048 0.076 0.000 1.184 151 H CB 1.082 30.849 29.762 0.009 0.000 1.643 151 H HN -0.077 nan 8.280 nan 0.000 0.531 152 N N 1.503 120.333 118.700 0.218 0.000 2.482 152 N HA 0.096 4.836 4.740 -0.000 0.000 0.260 152 N C -0.398 175.251 175.510 0.232 0.000 1.236 152 N CA 0.199 53.339 53.050 0.150 0.000 0.938 152 N CB 0.735 39.256 38.487 0.057 0.000 1.128 152 N HN 0.543 nan 8.380 nan 0.000 0.448 153 Y N -2.190 118.169 120.300 0.098 0.000 2.597 153 Y HA 0.591 5.141 4.550 -0.000 0.000 0.340 153 Y C -0.695 175.312 175.900 0.179 0.000 1.097 153 Y CA -1.364 56.783 58.100 0.078 0.000 1.037 153 Y CB 1.371 39.838 38.460 0.011 0.000 1.305 153 Y HN 0.435 nan 8.280 nan 0.000 0.463 154 R N 2.652 123.289 120.500 0.229 0.000 2.575 154 R HA 0.585 4.925 4.340 -0.000 0.000 0.293 154 R C -2.280 174.145 176.300 0.209 0.000 0.983 154 R CA -0.671 55.507 56.100 0.131 0.000 0.887 154 R CB 1.526 31.831 30.300 0.010 0.000 1.184 154 R HN 0.796 nan 8.270 nan 0.000 0.445 155 F N 2.760 122.761 119.950 0.085 0.000 2.404 155 F HA 0.544 5.071 4.527 -0.000 0.000 0.339 155 F C -0.810 174.928 175.800 -0.104 0.000 1.105 155 F CA -0.139 57.891 58.000 0.049 0.000 1.087 155 F CB 1.915 41.025 39.000 0.183 0.000 1.143 155 F HN 0.439 nan 8.300 nan 0.000 0.491 156 S N 6.859 121.855 115.700 -1.173 0.000 2.614 156 S HA 0.588 5.058 4.470 -0.000 0.000 0.288 156 S C -1.944 171.958 174.600 -1.164 0.000 1.137 156 S CA -0.689 56.971 58.200 -0.901 0.000 0.992 156 S CB 0.989 63.922 63.200 -0.446 0.000 1.026 156 S HN 0.754 nan 8.310 nan 0.000 0.486 157 L N 6.622 127.346 121.223 -0.831 0.000 2.262 157 L HA 0.627 4.967 4.340 -0.000 0.000 0.288 157 L C -1.317 175.361 176.870 -0.320 0.000 1.035 157 L CA -0.283 54.201 54.840 -0.594 0.000 0.820 157 L CB 0.600 42.429 42.059 -0.385 0.000 1.204 157 L HN 0.696 nan 8.230 nan 0.000 0.424 158 L N 4.253 125.303 121.223 -0.287 0.000 2.309 158 L HA 0.566 4.906 4.340 -0.000 0.000 0.282 158 L C -0.162 176.785 176.870 0.129 0.000 1.036 158 L CA -0.556 54.240 54.840 -0.073 0.000 0.806 158 L CB 1.812 43.734 42.059 -0.228 0.000 1.220 158 L HN 0.576 nan 8.230 nan 0.000 0.429 159 E N 1.618 121.984 120.200 0.277 0.000 2.199 159 E HA 0.350 4.699 4.350 -0.000 0.000 0.269 159 E C -0.750 176.075 176.600 0.376 0.000 0.899 159 E CA -0.992 55.586 56.400 0.296 0.000 0.772 159 E CB 1.729 31.511 29.700 0.137 0.000 1.155 159 E HN 0.302 nan 8.360 nan 0.000 0.408 160 R N 2.504 123.143 120.500 0.231 0.000 2.491 160 R HA 0.235 4.575 4.340 -0.000 0.000 0.283 160 R C -1.170 175.005 176.300 -0.209 0.000 1.072 160 R CA 0.063 55.980 56.100 -0.306 0.000 1.048 160 R CB 0.413 30.483 30.300 -0.384 0.000 0.983 160 R HN 0.295 nan 8.270 nan 0.000 0.450 161 V N 0.000 119.732 119.914 -0.304 0.000 2.409 161 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 161 V CA 0.000 62.194 62.300 -0.176 0.000 1.235 161 V CB 0.000 31.763 31.823 -0.099 0.000 1.184 161 V HN 0.000 nan 8.190 nan 0.000 0.556