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 1k2e_1_B DATA FIRST_RESID 1 DATA SEQUENCE MIVTSGVLVE NGKVLLVKHK RLGVYIYPGG HVEHNETPIE AVKREFEEET DATA SEQUENCE GIVVEPIGFT YGIIDENAVE RPMPLVILEE VVKYPEETHI HFDLIYLVKR DATA SEQUENCE VGGDLKNGEW IDVREIDRIE TFPNVRKVVS LALSTLYRLG KISKLAAALE 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 0.000 176.269 176.300 -0.052 0.000 1.140 1 M CA 0.000 55.262 55.300 -0.063 0.000 0.988 1 M CB 0.000 32.469 32.600 -0.219 0.000 1.302 2 I N 4.961 125.486 120.570 -0.075 0.000 2.371 2 I HA 0.520 4.689 4.170 -0.000 0.000 0.290 2 I C 0.013 176.103 176.117 -0.045 0.000 1.028 2 I CA -0.594 60.717 61.300 0.018 0.000 1.345 2 I CB 1.144 39.148 38.000 0.008 0.000 1.407 2 I HN 0.523 nan 8.210 nan 0.000 0.501 3 V N 2.221 122.140 119.914 0.007 0.000 3.158 3 V HA 0.792 4.912 4.120 -0.000 0.000 0.311 3 V C -0.552 175.583 176.094 0.068 0.000 1.181 3 V CA -0.417 61.877 62.300 -0.010 0.000 1.054 3 V CB 2.089 33.840 31.823 -0.120 0.000 1.085 3 V HN 0.720 nan 8.190 nan 0.000 0.446 4 T N 0.145 114.750 114.554 0.085 0.000 2.883 4 T HA 0.769 5.119 4.350 -0.000 0.000 0.301 4 T C -0.893 173.887 174.700 0.133 0.000 1.158 4 T CA -0.090 62.090 62.100 0.135 0.000 1.007 4 T CB 1.864 70.860 68.868 0.213 0.000 1.186 4 T HN 1.231 nan 8.240 nan 0.000 0.499 5 S N 0.363 116.159 115.700 0.160 0.000 2.588 5 S HA 0.808 5.278 4.470 -0.000 0.000 0.275 5 S C -0.452 174.271 174.600 0.205 0.000 1.130 5 S CA -0.864 57.437 58.200 0.169 0.000 0.855 5 S CB 1.941 65.234 63.200 0.155 0.000 1.116 5 S HN 1.059 nan 8.310 nan 0.000 0.472 6 G N 0.456 109.419 108.800 0.273 0.000 2.530 6 G HA2 0.591 4.550 3.960 -0.000 0.000 0.316 6 G HA3 0.591 4.550 3.960 -0.000 0.000 0.316 6 G C -1.345 173.696 174.900 0.235 0.000 1.298 6 G CA -0.539 44.732 45.100 0.285 0.000 0.948 6 G HN 0.580 nan 8.290 nan 0.000 0.486 7 V N 3.281 123.198 119.914 0.006 0.000 2.311 7 V HA 0.386 4.505 4.120 -0.000 0.000 0.275 7 V C -0.485 175.644 176.094 0.059 0.000 1.022 7 V CA -0.698 61.543 62.300 -0.098 0.000 0.830 7 V CB 1.031 32.649 31.823 -0.341 0.000 1.012 7 V HN 0.606 nan 8.190 nan 0.000 0.452 8 L N 7.386 128.721 121.223 0.188 0.000 2.319 8 L HA 0.708 5.047 4.340 -0.000 0.000 0.281 8 L C -0.563 176.485 176.870 0.296 0.000 1.005 8 L CA 0.022 54.972 54.840 0.183 0.000 0.828 8 L CB 1.672 43.850 42.059 0.198 0.000 1.227 8 L HN 0.407 nan 8.230 nan 0.000 0.415 9 V N 4.937 125.010 119.914 0.264 0.000 2.487 9 V HA 0.587 4.707 4.120 -0.000 0.000 0.298 9 V C -0.477 175.767 176.094 0.250 0.000 1.028 9 V CA -0.600 61.878 62.300 0.296 0.000 0.860 9 V CB 1.668 33.601 31.823 0.184 0.000 0.991 9 V HN 0.757 nan 8.190 nan 0.000 0.427 10 E N 3.704 124.052 120.200 0.246 0.000 2.275 10 E HA 0.407 4.757 4.350 -0.000 0.000 0.270 10 E C -0.658 175.902 176.600 -0.067 0.000 0.882 10 E CA -0.837 55.571 56.400 0.015 0.000 0.758 10 E CB 1.585 31.177 29.700 -0.180 0.000 1.195 10 E HN 0.686 nan 8.360 nan 0.000 0.419 11 N N 1.641 120.309 118.700 -0.054 0.000 2.727 11 N HA -0.233 4.507 4.740 -0.000 0.000 0.249 11 N C 0.621 176.121 175.510 -0.017 0.000 1.048 11 N CA 1.396 54.412 53.050 -0.057 0.000 0.714 11 N CB -1.198 37.216 38.487 -0.122 0.000 0.959 11 N HN 1.060 nan 8.380 nan 0.000 0.544 12 G N -1.329 107.488 108.800 0.029 0.000 2.153 12 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.252 12 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.252 12 G C -0.031 174.923 174.900 0.090 0.000 0.994 12 G CA 1.074 46.205 45.100 0.052 0.000 0.698 12 G HN 0.585 nan 8.290 nan 0.000 0.521 13 K N -0.887 119.599 120.400 0.143 0.000 2.385 13 K HA 0.743 5.063 4.320 -0.000 0.000 0.248 13 K C -0.927 175.937 176.600 0.441 0.000 0.955 13 K CA -0.906 55.536 56.287 0.259 0.000 0.816 13 K CB 3.275 35.946 32.500 0.285 0.000 1.250 13 K HN 0.270 nan 8.250 nan 0.000 0.434 14 V N 3.011 123.153 119.914 0.379 0.000 2.680 14 V HA 0.387 4.506 4.120 -0.000 0.000 0.309 14 V C -1.387 174.763 176.094 0.092 0.000 1.052 14 V CA -1.069 61.418 62.300 0.311 0.000 0.908 14 V CB 1.715 33.694 31.823 0.259 0.000 1.001 14 V HN 0.600 nan 8.190 nan 0.000 0.431 15 L N 7.583 128.678 121.223 -0.213 0.000 2.278 15 L HA 0.571 4.910 4.340 -0.000 0.000 0.287 15 L C -0.728 175.998 176.870 -0.239 0.000 1.072 15 L CA 0.571 55.049 54.840 -0.604 0.000 0.819 15 L CB 0.283 41.699 42.059 -1.073 0.000 1.176 15 L HN 0.617 nan 8.230 nan 0.000 0.435 16 L N 5.620 126.715 121.223 -0.213 0.000 2.323 16 L HA 0.828 5.168 4.340 -0.000 0.000 0.265 16 L C -0.508 176.355 176.870 -0.011 0.000 1.012 16 L CA -1.140 53.647 54.840 -0.089 0.000 0.820 16 L CB 2.091 44.123 42.059 -0.045 0.000 1.334 16 L HN 0.466 nan 8.230 nan 0.000 0.427 17 V N -1.819 118.102 119.914 0.011 0.000 3.141 17 V HA 0.556 4.676 4.120 -0.000 0.000 0.312 17 V C -0.735 175.294 176.094 -0.108 0.000 1.157 17 V CA -1.119 61.161 62.300 -0.034 0.000 1.041 17 V CB 1.963 33.694 31.823 -0.154 0.000 1.071 17 V HN 0.625 nan 8.190 nan 0.000 0.441 18 K N 1.709 121.965 120.400 -0.241 0.000 2.227 18 K HA 0.317 4.637 4.320 -0.000 0.000 0.280 18 K C -0.365 176.128 176.600 -0.179 0.000 1.041 18 K CA -0.565 55.506 56.287 -0.361 0.000 0.905 18 K CB 0.410 32.665 32.500 -0.408 0.000 1.068 18 K HN 0.916 nan 8.250 nan 0.000 0.470 19 H N 4.252 123.200 119.070 -0.203 0.000 2.964 19 H HA -0.010 4.546 4.556 -0.001 0.000 0.328 19 H C 0.565 175.827 175.328 -0.110 0.000 1.030 19 H CA 0.674 56.642 56.048 -0.133 0.000 1.445 19 H CB 0.908 30.613 29.762 -0.095 0.000 1.449 19 H HN 0.489 nan 8.280 nan 0.000 0.581 20 K N 4.730 124.961 120.400 -0.281 0.000 2.152 20 K HA -0.126 4.194 4.320 -0.000 0.000 0.206 20 K C 1.859 178.461 176.600 0.004 0.000 1.048 20 K CA 1.178 57.379 56.287 -0.143 0.000 0.933 20 K CB 0.157 32.538 32.500 -0.199 0.000 0.721 20 K HN 0.641 nan 8.250 nan 0.000 0.447 21 R N -0.340 120.291 120.500 0.218 0.000 2.167 21 R HA 0.245 4.584 4.340 -0.000 0.000 0.201 21 R C 2.354 178.759 176.300 0.174 0.000 1.024 21 R CA 0.031 56.225 56.100 0.157 0.000 1.053 21 R CB 0.111 30.427 30.300 0.026 0.000 0.987 21 R HN 0.016 nan 8.270 nan 0.000 0.493 22 L N -0.408 120.983 121.223 0.280 0.000 2.240 22 L HA 0.135 4.475 4.340 -0.000 0.000 0.211 22 L C 1.338 178.235 176.870 0.045 0.000 1.106 22 L CA 0.873 55.741 54.840 0.047 0.000 0.793 22 L CB -0.149 41.794 42.059 -0.192 0.000 0.927 22 L HN 0.489 nan 8.230 nan 0.000 0.446 23 G N 0.534 109.373 108.800 0.065 0.000 2.168 23 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.263 23 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.263 23 G C 0.406 175.247 174.900 -0.098 0.000 0.977 23 G CA 0.450 45.530 45.100 -0.032 0.000 0.659 23 G HN 0.296 nan 8.290 nan 0.000 0.533 24 V N -3.076 116.810 119.914 -0.047 0.000 2.973 24 V HA 0.803 4.923 4.120 -0.000 0.000 0.314 24 V C 0.581 176.606 176.094 -0.116 0.000 1.066 24 V CA -2.149 60.130 62.300 -0.036 0.000 1.021 24 V CB 1.004 32.874 31.823 0.080 0.000 1.076 24 V HN 0.193 nan 8.190 nan 0.000 0.462 25 Y N 2.721 123.029 120.300 0.014 0.000 2.346 25 Y HA 0.646 5.196 4.550 -0.000 0.000 0.330 25 Y C 0.590 176.451 175.900 -0.064 0.000 1.178 25 Y CA 0.298 58.375 58.100 -0.038 0.000 1.331 25 Y CB 0.950 39.368 38.460 -0.069 0.000 1.253 25 Y HN 0.758 nan 8.280 nan 0.000 0.529 26 I N -1.478 119.099 120.570 0.012 0.000 3.191 26 I HA 0.503 4.673 4.170 -0.000 0.000 0.313 26 I C -1.587 174.421 176.117 -0.181 0.000 1.193 26 I CA -1.606 59.625 61.300 -0.114 0.000 0.968 26 I CB 1.934 39.871 38.000 -0.104 0.000 1.262 26 I HN 0.329 nan 8.210 nan 0.000 0.456 27 Y N 1.400 121.711 120.300 0.018 0.000 2.336 27 Y HA 0.358 4.908 4.550 -0.001 0.000 0.331 27 Y C -2.103 173.748 175.900 -0.081 0.000 1.211 27 Y CA -1.473 56.625 58.100 -0.003 0.000 1.346 27 Y CB 0.316 38.811 38.460 0.059 0.000 1.271 27 Y HN 0.284 nan 8.280 nan 0.000 0.538 28 P HA 0.266 nan 4.420 nan 0.000 0.269 28 P C 0.001 177.289 177.300 -0.021 0.000 1.209 28 P CA 0.263 63.234 63.100 -0.216 0.000 0.776 28 P CB 0.939 32.192 31.700 -0.746 0.000 0.876 29 G N -0.394 108.383 108.800 -0.039 0.000 2.323 29 G HA2 0.562 4.522 3.960 -0.000 0.000 0.291 29 G HA3 0.562 4.522 3.960 -0.000 0.000 0.291 29 G C -0.989 173.897 174.900 -0.023 0.000 1.278 29 G CA 0.096 45.213 45.100 0.029 0.000 0.860 29 G HN 0.805 nan 8.290 nan 0.000 0.504 30 G N -2.143 106.659 108.800 0.004 0.000 2.323 30 G HA2 0.529 4.489 3.960 -0.000 0.000 0.291 30 G HA3 0.529 4.489 3.960 -0.000 0.000 0.291 30 G C -1.113 173.828 174.900 0.068 0.000 1.278 30 G CA -0.551 44.531 45.100 -0.031 0.000 0.860 30 G HN 0.958 nan 8.290 nan 0.000 0.504 31 H N -1.054 117.948 119.070 -0.114 0.000 2.707 31 H HA 0.377 4.932 4.556 -0.000 0.000 0.359 31 H C -0.035 175.245 175.328 -0.080 0.000 1.113 31 H CA -0.480 55.494 56.048 -0.123 0.000 1.422 31 H CB 1.624 31.309 29.762 -0.127 0.000 1.443 31 H HN 0.217 nan 8.280 nan 0.000 0.591 32 V N 4.089 124.026 119.914 0.040 0.000 2.385 32 V HA -0.006 4.114 4.120 -0.000 0.000 0.269 32 V C 0.374 176.427 176.094 -0.068 0.000 1.043 32 V CA -0.520 61.781 62.300 0.001 0.000 0.906 32 V CB 0.802 32.627 31.823 0.004 0.000 0.995 32 V HN 0.709 nan 8.190 nan 0.000 0.467 33 E N 3.125 123.309 120.200 -0.027 0.000 2.383 33 E HA 0.104 4.453 4.350 -0.000 0.000 0.264 33 E C 0.955 177.537 176.600 -0.030 0.000 1.050 33 E CA -0.082 56.306 56.400 -0.020 0.000 0.896 33 E CB 0.643 30.385 29.700 0.069 0.000 0.982 33 E HN 0.664 nan 8.360 nan 0.000 0.424 34 H N 1.216 120.301 119.070 0.025 0.000 2.492 34 H HA -0.155 4.401 4.556 0.001 0.000 0.296 34 H C 1.354 176.690 175.328 0.014 0.000 1.095 34 H CA 1.640 57.698 56.048 0.017 0.000 1.281 34 H CB -0.012 29.759 29.762 0.014 0.000 1.374 34 H HN 0.433 nan 8.280 nan 0.000 0.545 35 N N 1.023 119.809 118.700 0.144 0.000 2.280 35 N HA -0.068 4.671 4.740 -0.000 0.000 0.192 35 N C 0.050 175.589 175.510 0.049 0.000 1.109 35 N CA 0.173 53.272 53.050 0.080 0.000 0.855 35 N CB 0.373 38.900 38.487 0.066 0.000 0.974 35 N HN 0.716 nan 8.380 nan 0.000 0.482 36 E N -0.234 119.991 120.200 0.041 0.000 2.359 36 E HA 0.372 4.721 4.350 -0.000 0.000 0.266 36 E C -0.789 175.823 176.600 0.021 0.000 0.920 36 E CA -0.969 55.446 56.400 0.025 0.000 0.788 36 E CB 1.230 30.943 29.700 0.021 0.000 1.279 36 E HN 0.049 nan 8.360 nan 0.000 0.438 37 T N -2.081 112.482 114.554 0.015 0.000 2.874 37 T HA 0.268 4.618 4.350 -0.000 0.000 0.281 37 T C -1.934 172.781 174.700 0.024 0.000 0.994 37 T CA -1.760 60.351 62.100 0.019 0.000 1.015 37 T CB 1.212 70.085 68.868 0.008 0.000 1.028 37 T HN 0.197 nan 8.240 nan 0.000 0.523 38 P HA -0.036 nan 4.420 nan 0.000 0.216 38 P C 1.640 178.946 177.300 0.010 0.000 1.150 38 P CA 0.586 63.748 63.100 0.103 0.000 0.837 38 P CB -0.056 31.784 31.700 0.233 0.000 0.786 39 I N -0.094 120.420 120.570 -0.093 0.000 2.179 39 I HA -0.200 3.970 4.170 -0.000 0.000 0.242 39 I C 1.995 178.034 176.117 -0.130 0.000 1.088 39 I CA 1.783 62.942 61.300 -0.236 0.000 1.357 39 I CB -1.485 36.389 38.000 -0.210 0.000 1.051 39 I HN 0.129 nan 8.210 nan 0.000 0.409 40 E N 0.931 121.092 120.200 -0.064 0.000 2.150 40 E HA -0.129 4.221 4.350 -0.000 0.000 0.193 40 E C 2.318 178.909 176.600 -0.014 0.000 0.985 40 E CA 1.225 57.603 56.400 -0.036 0.000 0.814 40 E CB -0.117 29.572 29.700 -0.017 0.000 0.752 40 E HN 0.484 nan 8.360 nan 0.000 0.466 41 A N 0.913 123.734 122.820 0.001 0.000 1.898 41 A HA -0.107 4.213 4.320 -0.000 0.000 0.216 41 A C 2.409 180.017 177.584 0.039 0.000 1.181 41 A CA 0.961 53.011 52.037 0.023 0.000 0.620 41 A CB -0.661 18.361 19.000 0.037 0.000 0.819 41 A HN 0.202 nan 8.150 nan 0.000 0.442 42 V N 0.081 120.018 119.914 0.039 0.000 2.427 42 V HA -0.228 3.892 4.120 -0.000 0.000 0.248 42 V C 2.342 178.488 176.094 0.088 0.000 1.051 42 V CA 2.481 64.832 62.300 0.085 0.000 1.048 42 V CB -0.527 31.349 31.823 0.089 0.000 0.666 42 V HN 0.597 nan 8.190 nan 0.000 0.456 43 K N -0.368 120.041 120.400 0.014 0.000 2.026 43 K HA -0.207 4.112 4.320 -0.000 0.000 0.208 43 K C 2.374 179.014 176.600 0.067 0.000 1.048 43 K CA 1.827 58.125 56.287 0.018 0.000 0.929 43 K CB -0.340 32.142 32.500 -0.031 0.000 0.713 43 K HN 0.384 nan 8.250 nan 0.000 0.439 44 R N 1.684 122.209 120.500 0.041 0.000 2.080 44 R HA -0.204 4.136 4.340 -0.000 0.000 0.236 44 R C 1.933 178.262 176.300 0.048 0.000 1.137 44 R CA 1.939 58.061 56.100 0.036 0.000 0.943 44 R CB -0.074 30.237 30.300 0.017 0.000 0.846 44 R HN 0.151 nan 8.270 nan 0.000 0.431 45 E N -0.500 119.730 120.200 0.051 0.000 2.077 45 E HA -0.198 4.152 4.350 -0.000 0.000 0.193 45 E C 1.670 178.296 176.600 0.042 0.000 0.989 45 E CA 1.657 58.073 56.400 0.027 0.000 0.800 45 E CB -0.199 29.513 29.700 0.020 0.000 0.746 45 E HN 0.330 nan 8.360 nan 0.000 0.452 46 F N 1.247 121.187 119.950 -0.017 0.000 2.102 46 F HA -0.201 4.326 4.527 -0.001 0.000 0.298 46 F C 2.401 178.190 175.800 -0.018 0.000 1.105 46 F CA 1.781 59.772 58.000 -0.015 0.000 1.239 46 F CB 0.117 39.113 39.000 -0.007 0.000 0.991 46 F HN 0.004 nan 8.300 nan 0.000 0.474 47 E N 0.080 120.424 120.200 0.240 0.000 2.072 47 E HA -0.240 4.110 4.350 -0.000 0.000 0.191 47 E C 1.982 178.613 176.600 0.053 0.000 0.985 47 E CA 1.551 58.038 56.400 0.145 0.000 0.801 47 E CB -0.162 29.597 29.700 0.099 0.000 0.750 47 E HN 0.535 nan 8.360 nan 0.000 0.452 48 E N 0.181 120.393 120.200 0.019 0.000 2.110 48 E HA -0.182 4.168 4.350 -0.000 0.000 0.193 48 E C 1.909 178.477 176.600 -0.053 0.000 0.988 48 E CA 1.301 57.691 56.400 -0.018 0.000 0.804 48 E CB 0.070 29.752 29.700 -0.029 0.000 0.745 48 E HN 0.348 nan 8.360 nan 0.000 0.458 49 E N -0.786 119.358 120.200 -0.093 0.000 2.299 49 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 49 E C 1.702 178.204 176.600 -0.164 0.000 0.998 49 E CA 1.415 57.725 56.400 -0.150 0.000 0.851 49 E CB 0.384 29.954 29.700 -0.217 0.000 0.795 49 E HN 0.274 nan 8.360 nan 0.000 0.492 50 T N -5.294 109.173 114.554 -0.144 0.000 2.966 50 T HA 0.324 4.674 4.350 -0.000 0.000 0.254 50 T C 1.545 176.248 174.700 0.005 0.000 0.961 50 T CA 0.416 62.450 62.100 -0.111 0.000 0.915 50 T CB 1.024 69.774 68.868 -0.196 0.000 1.186 50 T HN 0.187 nan 8.240 nan 0.000 0.505 51 G N 1.676 110.501 108.800 0.043 0.000 2.217 51 G HA2 -0.178 3.782 3.960 -0.000 0.000 0.246 51 G HA3 -0.178 3.782 3.960 -0.000 0.000 0.246 51 G C -0.012 174.958 174.900 0.116 0.000 0.990 51 G CA 0.067 45.208 45.100 0.068 0.000 0.627 51 G HN 0.667 nan 8.290 nan 0.000 0.522 52 I N 1.498 122.182 120.570 0.190 0.000 2.396 52 I HA 0.438 4.608 4.170 -0.000 0.000 0.292 52 I C 0.569 176.807 176.117 0.201 0.000 0.999 52 I CA -0.958 60.475 61.300 0.223 0.000 1.310 52 I CB 1.760 39.955 38.000 0.324 0.000 1.404 52 I HN -0.106 nan 8.210 nan 0.000 0.496 53 V N 7.242 127.212 119.914 0.094 0.000 2.432 53 V HA 0.366 4.486 4.120 -0.000 0.000 0.275 53 V C 0.174 176.233 176.094 -0.057 0.000 1.043 53 V CA -0.401 61.918 62.300 0.031 0.000 0.925 53 V CB 1.378 33.212 31.823 0.020 0.000 0.985 53 V HN 0.563 nan 8.190 nan 0.000 0.466 54 V N 2.229 122.060 119.914 -0.139 0.000 3.126 54 V HA 0.936 5.056 4.120 -0.000 0.000 0.314 54 V C -0.974 175.016 176.094 -0.174 0.000 1.138 54 V CA -0.903 61.254 62.300 -0.239 0.000 1.034 54 V CB 2.347 33.831 31.823 -0.564 0.000 1.075 54 V HN 0.757 nan 8.190 nan 0.000 0.442 55 E N 1.626 121.725 120.200 -0.169 0.000 2.246 55 E HA 0.668 5.017 4.350 -0.000 0.000 0.266 55 E C -3.056 173.457 176.600 -0.145 0.000 0.880 55 E CA -2.279 54.039 56.400 -0.137 0.000 0.762 55 E CB 2.496 32.139 29.700 -0.095 0.000 1.180 55 E HN 0.649 nan 8.360 nan 0.000 0.416 56 P HA 0.222 nan 4.420 nan 0.000 0.271 56 P C -0.575 176.674 177.300 -0.085 0.000 1.216 56 P CA 0.098 63.099 63.100 -0.166 0.000 0.771 56 P CB 0.382 31.833 31.700 -0.416 0.000 0.864 57 I N -0.336 120.227 120.570 -0.011 0.000 3.436 57 I HA 0.984 5.153 4.170 -0.000 0.000 0.300 57 I C 0.277 176.433 176.117 0.065 0.000 1.131 57 I CA -1.056 60.248 61.300 0.007 0.000 1.001 57 I CB 1.865 39.864 38.000 -0.002 0.000 1.305 57 I HN 0.554 nan 8.210 nan 0.000 0.494 58 G N 0.675 109.506 108.800 0.052 0.000 2.369 58 G HA2 0.150 4.110 3.960 -0.000 0.000 0.307 58 G HA3 0.150 4.110 3.960 -0.000 0.000 0.307 58 G C -1.706 173.244 174.900 0.083 0.000 1.327 58 G CA -0.877 44.277 45.100 0.090 0.000 0.963 58 G HN 0.806 nan 8.290 nan 0.000 0.590 59 F N 1.041 120.963 119.950 -0.048 0.000 2.529 59 F HA 0.647 5.173 4.527 -0.001 0.000 0.365 59 F C 0.644 176.370 175.800 -0.123 0.000 1.102 59 F CA 1.109 59.047 58.000 -0.105 0.000 1.271 59 F CB 1.533 40.444 39.000 -0.148 0.000 1.120 59 F HN 0.659 nan 8.300 nan 0.000 0.579 60 T N 5.041 118.916 114.554 -1.131 0.000 2.956 60 T HA 0.269 4.619 4.350 -0.000 0.000 0.312 60 T C 0.094 174.128 174.700 -1.111 0.000 1.151 60 T CA -0.407 61.163 62.100 -0.883 0.000 1.024 60 T CB 0.648 69.305 68.868 -0.352 0.000 1.140 60 T HN 0.538 nan 8.240 nan 0.000 0.473 61 Y N 2.239 122.202 120.300 -0.561 0.000 2.516 61 Y HA 0.257 4.807 4.550 -0.001 0.000 0.291 61 Y C 2.147 177.925 175.900 -0.203 0.000 1.131 61 Y CA 0.700 58.609 58.100 -0.318 0.000 1.281 61 Y CB 0.272 38.667 38.460 -0.109 0.000 1.013 61 Y HN 1.017 nan 8.280 nan 0.000 0.554 62 G N 0.861 109.620 108.800 -0.069 0.000 2.132 62 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.228 62 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.228 62 G C 0.008 174.905 174.900 -0.005 0.000 1.000 62 G CA -0.187 44.884 45.100 -0.048 0.000 0.693 62 G HN 0.279 nan 8.290 nan 0.000 0.515 63 I N 0.529 121.111 120.570 0.020 0.000 2.556 63 I HA 0.533 4.703 4.170 -0.000 0.000 0.284 63 I C 0.660 176.779 176.117 0.003 0.000 1.114 63 I CA 0.165 61.474 61.300 0.015 0.000 1.418 63 I CB 1.003 39.017 38.000 0.024 0.000 1.394 63 I HN 0.290 nan 8.210 nan 0.000 0.552 64 I N 6.865 127.434 120.570 -0.001 0.000 2.731 64 I HA 0.323 4.493 4.170 -0.000 0.000 0.289 64 I C -1.996 174.118 176.117 -0.004 0.000 1.399 64 I CA -0.262 61.036 61.300 -0.004 0.000 1.048 64 I CB 1.719 39.714 38.000 -0.009 0.000 1.345 64 I HN 0.733 nan 8.210 nan 0.000 0.425 65 D N 4.289 124.687 120.400 -0.003 0.000 2.768 65 D HA 0.209 4.849 4.640 -0.000 0.000 0.327 65 D C 0.032 176.330 176.300 -0.003 0.000 1.302 65 D CA -0.373 53.625 54.000 -0.004 0.000 0.897 65 D CB 0.886 41.684 40.800 -0.003 0.000 1.420 65 D HN 0.433 nan 8.370 nan 0.000 0.494 66 E N -0.323 119.875 120.200 -0.003 0.000 2.331 66 E HA -0.047 4.303 4.350 -0.000 0.000 0.199 66 E C 0.918 177.517 176.600 -0.001 0.000 1.008 66 E CA 1.150 57.548 56.400 -0.003 0.000 0.843 66 E CB -0.227 29.472 29.700 -0.002 0.000 0.761 66 E HN 0.349 nan 8.360 nan 0.000 0.507 67 N N -0.628 118.072 118.700 -0.001 0.000 2.294 67 N HA 0.274 5.014 4.740 -0.000 0.000 0.186 67 N C -0.112 175.400 175.510 0.002 0.000 1.107 67 N CA 0.691 53.741 53.050 0.001 0.000 0.884 67 N CB 1.090 39.577 38.487 0.001 0.000 1.030 67 N HN 0.099 nan 8.380 nan 0.000 0.482 68 A N -0.063 122.758 122.820 0.002 0.000 2.597 68 A HA 0.563 4.882 4.320 -0.000 0.000 0.292 68 A C -1.761 175.824 177.584 0.003 0.000 1.057 68 A CA -0.510 51.530 52.037 0.004 0.000 0.674 68 A CB 1.503 20.508 19.000 0.008 0.000 1.278 68 A HN -0.114 nan 8.150 nan 0.000 0.416 69 V N 0.761 120.677 119.914 0.004 0.000 2.638 69 V HA 0.589 4.709 4.120 -0.000 0.000 0.306 69 V C -0.143 175.955 176.094 0.007 0.000 1.052 69 V CA -0.398 61.903 62.300 0.000 0.000 0.885 69 V CB 1.508 33.327 31.823 -0.007 0.000 0.999 69 V HN 1.071 nan 8.190 nan 0.000 0.424 70 E N 5.818 126.022 120.200 0.008 0.000 2.373 70 E HA 0.344 4.694 4.350 -0.000 0.000 0.267 70 E C -0.669 175.935 176.600 0.007 0.000 1.032 70 E CA -0.599 55.813 56.400 0.019 0.000 0.889 70 E CB 0.660 30.375 29.700 0.025 0.000 0.984 70 E HN 0.555 nan 8.360 nan 0.000 0.425 71 R N 3.904 124.420 120.500 0.027 0.000 2.664 71 R HA 0.424 4.764 4.340 -0.000 0.000 0.286 71 R C -2.224 174.108 176.300 0.053 0.000 0.967 71 R CA -2.364 53.751 56.100 0.025 0.000 0.933 71 R CB 0.825 31.148 30.300 0.039 0.000 1.146 71 R HN 0.578 nan 8.270 nan 0.000 0.468 72 P HA 0.064 nan 4.420 nan 0.000 0.269 72 P C -0.295 177.132 177.300 0.210 0.000 1.209 72 P CA -0.200 62.953 63.100 0.089 0.000 0.776 72 P CB 0.558 32.299 31.700 0.068 0.000 0.876 73 M N 3.085 122.784 119.600 0.164 0.000 2.245 73 M HA 0.224 4.704 4.480 -0.000 0.000 0.344 73 M C -1.937 174.413 176.300 0.083 0.000 1.170 73 M CA -1.984 53.401 55.300 0.143 0.000 1.135 73 M CB -0.798 31.887 32.600 0.141 0.000 1.574 73 M HN 0.206 nan 8.290 nan 0.000 0.452 74 P HA 0.019 nan 4.420 nan 0.000 0.271 74 P C 0.872 178.070 177.300 -0.169 0.000 1.233 74 P CA -0.362 62.485 63.100 -0.421 0.000 0.789 74 P CB 0.465 31.830 31.700 -0.559 0.000 0.951 75 L N 2.707 123.836 121.223 -0.157 0.000 2.056 75 L HA 0.072 4.412 4.340 -0.000 0.000 0.207 75 L C 0.493 177.302 176.870 -0.100 0.000 1.078 75 L CA 1.893 56.681 54.840 -0.088 0.000 0.749 75 L CB 0.007 42.016 42.059 -0.083 0.000 0.901 75 L HN 0.218 nan 8.230 nan 0.000 0.433 76 V N -0.975 118.853 119.914 -0.143 0.000 3.167 76 V HA 0.380 4.500 4.120 -0.000 0.000 0.293 76 V C -1.490 174.500 176.094 -0.173 0.000 1.379 76 V CA -0.824 61.401 62.300 -0.124 0.000 1.019 76 V CB 2.240 34.013 31.823 -0.083 0.000 1.115 76 V HN -0.027 nan 8.190 nan 0.000 0.442 77 I N 5.807 126.268 120.570 -0.181 0.000 2.411 77 I HA 0.500 4.670 4.170 -0.000 0.000 0.284 77 I C -0.864 175.075 176.117 -0.298 0.000 1.012 77 I CA -0.390 60.736 61.300 -0.289 0.000 1.119 77 I CB 1.564 39.370 38.000 -0.323 0.000 1.261 77 I HN 0.353 nan 8.210 nan 0.000 0.448 78 L N 6.031 127.088 121.223 -0.277 0.000 2.341 78 L HA 0.477 4.817 4.340 -0.000 0.000 0.278 78 L C -0.097 176.648 176.870 -0.208 0.000 1.005 78 L CA -0.587 54.144 54.840 -0.183 0.000 0.818 78 L CB 2.174 44.203 42.059 -0.051 0.000 1.259 78 L HN 0.562 nan 8.230 nan 0.000 0.418 79 E N 2.891 123.002 120.200 -0.148 0.000 2.014 79 E HA 0.242 4.592 4.350 -0.000 0.000 0.275 79 E C -0.985 175.625 176.600 0.018 0.000 0.997 79 E CA -0.344 56.030 56.400 -0.043 0.000 0.804 79 E CB 0.798 30.511 29.700 0.021 0.000 1.090 79 E HN 0.496 nan 8.360 nan 0.000 0.401 80 E N 1.973 122.215 120.200 0.070 0.000 2.191 80 E HA 0.307 4.656 4.350 -0.000 0.000 0.274 80 E C -0.913 175.705 176.600 0.030 0.000 0.948 80 E CA -0.854 55.594 56.400 0.081 0.000 0.802 80 E CB 2.194 32.033 29.700 0.231 0.000 1.137 80 E HN 0.194 nan 8.360 nan 0.000 0.397 81 V N 3.007 122.906 119.914 -0.024 0.000 2.465 81 V HA 0.243 4.363 4.120 -0.000 0.000 0.279 81 V C -0.354 175.678 176.094 -0.102 0.000 1.045 81 V CA -0.583 61.672 62.300 -0.074 0.000 0.938 81 V CB 1.336 33.112 31.823 -0.078 0.000 0.986 81 V HN 0.394 nan 8.190 nan 0.000 0.467 82 V N 5.257 125.054 119.914 -0.196 0.000 2.443 82 V HA 0.413 4.533 4.120 -0.000 0.000 0.293 82 V C -0.103 175.815 176.094 -0.293 0.000 1.021 82 V CA -0.849 61.299 62.300 -0.254 0.000 0.848 82 V CB 1.688 33.220 31.823 -0.485 0.000 0.998 82 V HN 0.873 nan 8.190 nan 0.000 0.424 83 K N 5.528 125.819 120.400 -0.182 0.000 2.316 83 K HA 0.527 4.846 4.320 -0.000 0.000 0.267 83 K C -1.403 175.242 176.600 0.076 0.000 1.025 83 K CA -0.411 55.822 56.287 -0.089 0.000 0.896 83 K CB 0.790 33.268 32.500 -0.036 0.000 1.124 83 K HN 0.671 nan 8.250 nan 0.000 0.451 84 Y N 3.683 124.025 120.300 0.070 0.000 2.496 84 Y HA 0.239 4.789 4.550 -0.001 0.000 0.331 84 Y C -1.128 174.794 175.900 0.038 0.000 1.140 84 Y CA -2.731 55.415 58.100 0.076 0.000 1.166 84 Y CB 1.443 39.990 38.460 0.145 0.000 1.249 84 Y HN 0.572 nan 8.280 nan 0.000 0.479 85 P HA -0.237 nan 4.420 nan 0.000 0.218 85 P C 0.812 178.165 177.300 0.089 0.000 1.148 85 P CA 1.799 64.960 63.100 0.103 0.000 0.822 85 P CB 0.240 31.979 31.700 0.065 0.000 0.784 86 E N 0.534 120.806 120.200 0.120 0.000 2.371 86 E HA -0.032 4.318 4.350 -0.000 0.000 0.194 86 E C 0.499 177.134 176.600 0.058 0.000 1.012 86 E CA 0.589 57.041 56.400 0.087 0.000 0.860 86 E CB 0.211 29.969 29.700 0.097 0.000 0.811 86 E HN 0.351 nan 8.360 nan 0.000 0.502 87 E N -0.490 119.744 120.200 0.057 0.000 2.401 87 E HA 0.204 4.554 4.350 -0.000 0.000 0.283 87 E C -1.636 174.853 176.600 -0.186 0.000 1.053 87 E CA -0.351 55.993 56.400 -0.094 0.000 0.842 87 E CB 1.566 31.151 29.700 -0.193 0.000 1.222 87 E HN -0.093 nan 8.360 nan 0.000 0.429 88 T N 2.873 117.292 114.554 -0.226 0.000 2.767 88 T HA 0.369 4.719 4.350 -0.000 0.000 0.284 88 T C -0.812 173.697 174.700 -0.320 0.000 0.973 88 T CA -0.523 61.449 62.100 -0.215 0.000 0.996 88 T CB 0.350 69.148 68.868 -0.117 0.000 0.927 88 T HN 0.244 nan 8.240 nan 0.000 0.456 89 H N 2.447 121.410 119.070 -0.180 0.000 2.502 89 H HA 0.466 5.022 4.556 -0.001 0.000 0.338 89 H C -0.406 174.818 175.328 -0.173 0.000 1.155 89 H CA -0.813 55.140 56.048 -0.158 0.000 1.237 89 H CB 1.522 31.137 29.762 -0.246 0.000 1.534 89 H HN 0.297 nan 8.280 nan 0.000 0.523 90 I N 2.680 123.298 120.570 0.080 0.000 2.439 90 I HA 0.155 4.325 4.170 -0.000 0.000 0.285 90 I C 0.084 176.331 176.117 0.217 0.000 1.021 90 I CA -0.386 60.955 61.300 0.068 0.000 1.091 90 I CB 0.868 38.915 38.000 0.078 0.000 1.242 90 I HN 0.506 nan 8.210 nan 0.000 0.439 91 H N 5.612 124.734 119.070 0.086 0.000 2.476 91 H HA 0.285 4.841 4.556 -0.001 0.000 0.328 91 H C -0.980 174.421 175.328 0.122 0.000 1.073 91 H CA -0.601 55.495 56.048 0.080 0.000 1.229 91 H CB 2.079 31.875 29.762 0.058 0.000 1.432 91 H HN 0.417 nan 8.280 nan 0.000 0.477 92 F N 3.890 123.901 119.950 0.102 0.000 2.377 92 F HA 0.087 4.615 4.527 0.002 0.000 0.360 92 F C -0.193 175.629 175.800 0.037 0.000 1.147 92 F CA -0.717 57.316 58.000 0.054 0.000 1.170 92 F CB 0.256 39.270 39.000 0.023 0.000 1.339 92 F HN 0.492 nan 8.300 nan 0.000 0.552 93 D N 6.769 127.110 120.400 -0.098 0.000 2.359 93 D HA 0.211 4.851 4.640 -0.000 0.000 0.230 93 D C -0.598 175.618 176.300 -0.141 0.000 1.118 93 D CA -0.186 53.790 54.000 -0.040 0.000 0.844 93 D CB 0.821 41.638 40.800 0.028 0.000 1.059 93 D HN 0.519 nan 8.370 nan 0.000 0.493 94 L N 5.456 126.639 121.223 -0.065 0.000 2.312 94 L HA 0.319 4.659 4.340 -0.000 0.000 0.287 94 L C 0.297 177.022 176.870 -0.242 0.000 1.091 94 L CA -0.366 54.363 54.840 -0.184 0.000 0.846 94 L CB 0.409 42.421 42.059 -0.078 0.000 1.219 94 L HN 0.290 nan 8.230 nan 0.000 0.439 95 I N 3.594 123.999 120.570 -0.275 0.000 2.312 95 I HA 0.201 4.371 4.170 -0.000 0.000 0.291 95 I C -0.457 175.483 176.117 -0.296 0.000 1.031 95 I CA -0.347 60.837 61.300 -0.193 0.000 1.293 95 I CB 0.456 38.375 38.000 -0.134 0.000 1.403 95 I HN 0.392 nan 8.210 nan 0.000 0.484 96 Y N 5.695 125.970 120.300 -0.041 0.000 2.361 96 Y HA 0.365 4.914 4.550 -0.001 0.000 0.332 96 Y C 0.064 175.922 175.900 -0.070 0.000 1.101 96 Y CA -0.845 57.231 58.100 -0.041 0.000 1.137 96 Y CB 1.642 40.090 38.460 -0.021 0.000 1.207 96 Y HN 0.404 nan 8.280 nan 0.000 0.463 97 L N 5.086 126.374 121.223 0.108 0.000 2.380 97 L HA 0.545 4.884 4.340 -0.000 0.000 0.273 97 L C -0.404 176.492 176.870 0.042 0.000 1.138 97 L CA -0.174 54.689 54.840 0.039 0.000 0.832 97 L CB 0.421 42.499 42.059 0.033 0.000 1.124 97 L HN 0.483 nan 8.230 nan 0.000 0.454 98 V N 2.114 122.015 119.914 -0.021 0.000 3.102 98 V HA 0.802 4.922 4.120 -0.000 0.000 0.312 98 V C -0.955 175.082 176.094 -0.095 0.000 1.135 98 V CA -0.945 61.297 62.300 -0.097 0.000 1.022 98 V CB 1.887 33.565 31.823 -0.242 0.000 1.056 98 V HN 0.894 nan 8.190 nan 0.000 0.436 99 K N 1.201 121.535 120.400 -0.112 0.000 2.385 99 K HA 0.646 4.966 4.320 -0.000 0.000 0.248 99 K C -0.614 175.928 176.600 -0.098 0.000 0.955 99 K CA -0.950 55.296 56.287 -0.068 0.000 0.816 99 K CB 2.673 35.150 32.500 -0.038 0.000 1.250 99 K HN 0.862 nan 8.250 nan 0.000 0.434 100 R N 1.536 122.010 120.500 -0.042 0.000 2.491 100 R HA 0.117 4.457 4.340 -0.000 0.000 0.283 100 R C 0.245 176.531 176.300 -0.023 0.000 1.072 100 R CA -0.031 56.054 56.100 -0.025 0.000 1.048 100 R CB 0.760 31.093 30.300 0.055 0.000 0.983 100 R HN 0.726 nan 8.270 nan 0.000 0.450 101 V N 0.314 120.212 119.914 -0.026 0.000 3.411 101 V HA 0.521 4.640 4.120 -0.000 0.000 0.287 101 V C 0.328 176.422 176.094 -0.001 0.000 1.543 101 V CA 0.496 62.785 62.300 -0.018 0.000 1.028 101 V CB 0.339 32.143 31.823 -0.032 0.000 0.840 101 V HN 0.909 nan 8.190 nan 0.000 0.435 102 G N -1.468 107.340 108.800 0.013 0.000 2.325 102 G HA2 0.612 4.572 3.960 -0.000 0.000 0.295 102 G HA3 0.612 4.572 3.960 -0.000 0.000 0.295 102 G C 0.028 174.958 174.900 0.049 0.000 1.274 102 G CA 0.174 45.290 45.100 0.026 0.000 0.857 102 G HN 1.754 nan 8.290 nan 0.000 0.499 103 G N -0.674 108.155 108.800 0.049 0.000 2.681 103 G HA2 0.427 4.387 3.960 -0.000 0.000 0.220 103 G HA3 0.427 4.387 3.960 -0.000 0.000 0.220 103 G C -0.779 174.169 174.900 0.081 0.000 1.353 103 G CA 1.066 46.205 45.100 0.066 0.000 0.872 103 G HN 2.063 nan 8.290 nan 0.000 0.557 104 D N -2.054 118.403 120.400 0.094 0.000 2.769 104 D HA 0.469 5.109 4.640 -0.000 0.000 0.219 104 D C -0.466 175.904 176.300 0.118 0.000 1.245 104 D CA -0.623 53.439 54.000 0.104 0.000 0.801 104 D CB 1.421 42.264 40.800 0.072 0.000 1.598 104 D HN 0.905 nan 8.370 nan 0.000 0.485 105 L N 3.183 124.499 121.223 0.154 0.000 2.534 105 L HA 0.266 4.606 4.340 -0.000 0.000 0.271 105 L C 0.705 177.630 176.870 0.092 0.000 1.178 105 L CA 1.137 56.067 54.840 0.149 0.000 0.907 105 L CB 0.152 42.351 42.059 0.234 0.000 1.164 105 L HN 0.567 nan 8.230 nan 0.000 0.482 106 K N 2.911 123.345 120.400 0.056 0.000 2.474 106 K HA 0.330 4.650 4.320 -0.000 0.000 0.202 106 K C -0.297 176.310 176.600 0.012 0.000 1.248 106 K CA -0.162 56.144 56.287 0.032 0.000 0.946 106 K CB 0.615 33.129 32.500 0.022 0.000 1.102 106 K HN 0.603 nan 8.250 nan 0.000 0.541 107 N N -0.207 118.488 118.700 -0.009 0.000 2.598 107 N HA 0.341 5.081 4.740 -0.000 0.000 0.263 107 N C -0.817 174.652 175.510 -0.068 0.000 1.254 107 N CA 0.100 53.130 53.050 -0.032 0.000 0.863 107 N CB 2.473 40.929 38.487 -0.052 0.000 1.586 107 N HN 0.206 nan 8.380 nan 0.000 0.491 108 G N 0.792 109.561 108.800 -0.053 0.000 2.541 108 G HA2 -0.046 3.914 3.960 -0.000 0.000 0.686 108 G HA3 -0.046 3.914 3.960 -0.000 0.000 0.686 108 G C -1.682 173.181 174.900 -0.061 0.000 1.286 108 G CA -0.852 44.198 45.100 -0.083 0.000 0.894 108 G HN 0.553 nan 8.290 nan 0.000 0.575 109 E N -1.046 119.097 120.200 -0.095 0.000 2.292 109 E HA 0.427 4.777 4.350 -0.000 0.000 0.272 109 E C -1.238 175.275 176.600 -0.146 0.000 0.881 109 E CA -0.659 55.701 56.400 -0.067 0.000 0.754 109 E CB 1.912 31.595 29.700 -0.029 0.000 1.201 109 E HN 0.496 nan 8.360 nan 0.000 0.425 110 W N 3.769 125.070 121.300 0.002 0.000 2.388 110 W HA 0.243 4.903 4.660 0.000 0.000 0.308 110 W C -0.346 176.155 176.519 -0.030 0.000 1.263 110 W CA -0.416 56.934 57.345 0.008 0.000 1.286 110 W CB 0.490 29.965 29.460 0.025 0.000 1.294 110 W HN 0.225 nan 8.180 nan 0.000 0.493 111 I N 4.008 124.666 120.570 0.148 0.000 2.354 111 I HA 0.044 4.214 4.170 -0.000 0.000 0.292 111 I C 0.368 176.542 176.117 0.095 0.000 0.989 111 I CA -1.149 60.177 61.300 0.043 0.000 1.188 111 I CB 0.863 38.812 38.000 -0.085 0.000 1.342 111 I HN 0.360 nan 8.210 nan 0.000 0.457 112 D N 5.219 125.658 120.400 0.066 0.000 2.487 112 D HA -0.030 4.610 4.640 -0.000 0.000 0.243 112 D C 1.369 177.701 176.300 0.052 0.000 1.154 112 D CA 0.078 54.114 54.000 0.061 0.000 0.876 112 D CB 1.657 42.478 40.800 0.034 0.000 1.161 112 D HN 0.454 nan 8.370 nan 0.000 0.478 113 V N 3.415 123.370 119.914 0.069 0.000 2.720 113 V HA -0.097 4.023 4.120 -0.000 0.000 0.256 113 V C 1.741 177.859 176.094 0.041 0.000 1.082 113 V CA 0.964 63.303 62.300 0.066 0.000 1.101 113 V CB -0.365 31.508 31.823 0.082 0.000 0.693 113 V HN 0.408 nan 8.190 nan 0.000 0.479 114 R N 0.549 121.067 120.500 0.029 0.000 2.317 114 R HA 0.242 4.582 4.340 -0.000 0.000 0.208 114 R C 1.027 177.334 176.300 0.011 0.000 0.914 114 R CA 0.466 56.577 56.100 0.018 0.000 1.060 114 R CB 0.036 30.343 30.300 0.012 0.000 1.015 114 R HN 0.701 nan 8.270 nan 0.000 0.498 115 E N 0.068 120.274 120.200 0.010 0.000 2.624 115 E HA 0.191 4.541 4.350 -0.000 0.000 0.210 115 E C 1.089 177.682 176.600 -0.011 0.000 0.997 115 E CA -0.172 56.228 56.400 -0.001 0.000 0.999 115 E CB 0.415 30.113 29.700 -0.004 0.000 1.040 115 E HN 0.138 nan 8.360 nan 0.000 0.469 116 I N 1.568 122.135 120.570 -0.005 0.000 2.567 116 I HA -0.227 3.943 4.170 -0.000 0.000 0.257 116 I C 1.377 177.486 176.117 -0.013 0.000 1.184 116 I CA 1.022 62.313 61.300 -0.016 0.000 1.451 116 I CB 0.021 38.023 38.000 0.003 0.000 1.089 116 I HN 0.068 nan 8.210 nan 0.000 0.441 117 D N 0.785 121.182 120.400 -0.005 0.000 2.312 117 D HA -0.079 4.561 4.640 -0.000 0.000 0.211 117 D C 2.006 178.304 176.300 -0.003 0.000 0.964 117 D CA 0.670 54.669 54.000 -0.002 0.000 0.877 117 D CB -0.086 40.714 40.800 -0.000 0.000 0.924 117 D HN 0.406 nan 8.370 nan 0.000 0.515 118 R N 0.465 120.959 120.500 -0.009 0.000 2.276 118 R HA 0.128 4.468 4.340 -0.000 0.000 0.203 118 R C 1.194 177.490 176.300 -0.005 0.000 1.017 118 R CA 0.317 56.412 56.100 -0.008 0.000 1.010 118 R CB 0.106 30.398 30.300 -0.012 0.000 0.900 118 R HN 0.318 nan 8.270 nan 0.000 0.469 119 I N -2.720 117.843 120.570 -0.011 0.000 2.957 119 I HA 0.446 4.616 4.170 -0.000 0.000 0.310 119 I C -0.693 175.463 176.117 0.066 0.000 1.063 119 I CA -1.435 59.874 61.300 0.015 0.000 1.033 119 I CB 1.891 39.838 38.000 -0.088 0.000 1.230 119 I HN -0.343 nan 8.210 nan 0.000 0.447 120 E N 2.494 122.779 120.200 0.141 0.000 2.152 120 E HA 0.397 4.747 4.350 -0.000 0.000 0.285 120 E C -0.838 175.868 176.600 0.177 0.000 1.043 120 E CA -0.065 56.409 56.400 0.123 0.000 0.839 120 E CB 0.741 30.504 29.700 0.104 0.000 1.069 120 E HN 0.757 nan 8.360 nan 0.000 0.399 121 T N 1.256 115.876 114.554 0.109 0.000 2.907 121 T HA 0.446 4.795 4.350 -0.000 0.000 0.292 121 T C -0.186 174.579 174.700 0.109 0.000 1.043 121 T CA -0.862 61.311 62.100 0.122 0.000 1.003 121 T CB 0.543 69.449 68.868 0.064 0.000 1.084 121 T HN 0.309 nan 8.240 nan 0.000 0.483 122 F N 3.034 122.968 119.950 -0.028 0.000 2.595 122 F HA 0.376 4.902 4.527 -0.001 0.000 0.359 122 F C -2.144 173.639 175.800 -0.029 0.000 1.147 122 F CA -1.448 56.528 58.000 -0.040 0.000 1.341 122 F CB 0.146 39.123 39.000 -0.038 0.000 1.104 122 F HN 0.396 nan 8.300 nan 0.000 0.603 123 P HA 0.027 nan 4.420 nan 0.000 0.266 123 P C -0.441 176.763 177.300 -0.161 0.000 1.195 123 P CA 0.584 63.460 63.100 -0.373 0.000 0.768 123 P CB 0.335 31.736 31.700 -0.498 0.000 0.838 124 N N -0.399 118.269 118.700 -0.054 0.000 2.936 124 N HA -0.162 4.577 4.740 -0.000 0.000 0.236 124 N C 0.954 176.545 175.510 0.134 0.000 0.930 124 N CA 0.751 53.823 53.050 0.036 0.000 0.966 124 N CB -1.703 36.808 38.487 0.040 0.000 1.090 124 N HN 0.151 nan 8.380 nan 0.000 0.592 125 V N 1.144 121.131 119.914 0.122 0.000 2.332 125 V HA -0.223 3.897 4.120 -0.000 0.000 0.248 125 V C 2.685 178.872 176.094 0.154 0.000 1.055 125 V CA 2.112 64.478 62.300 0.111 0.000 1.038 125 V CB -0.290 31.477 31.823 -0.094 0.000 0.651 125 V HN 0.333 nan 8.190 nan 0.000 0.450 126 R N 0.545 121.095 120.500 0.083 0.000 2.070 126 R HA -0.134 4.206 4.340 -0.000 0.000 0.233 126 R C 2.314 178.670 176.300 0.093 0.000 1.137 126 R CA 1.752 57.900 56.100 0.079 0.000 0.945 126 R CB -0.506 29.818 30.300 0.040 0.000 0.845 126 R HN 0.490 nan 8.270 nan 0.000 0.430 127 K N -0.201 120.244 120.400 0.076 0.000 2.103 127 K HA -0.099 4.220 4.320 -0.000 0.000 0.207 127 K C 2.013 178.662 176.600 0.083 0.000 1.048 127 K CA 1.553 57.877 56.287 0.062 0.000 0.930 127 K CB -0.091 32.433 32.500 0.040 0.000 0.716 127 K HN 0.019 nan 8.250 nan 0.000 0.444 128 V N 0.636 120.631 119.914 0.136 0.000 2.453 128 V HA -0.169 3.951 4.120 -0.000 0.000 0.247 128 V C 2.099 178.265 176.094 0.121 0.000 1.048 128 V CA 1.213 63.589 62.300 0.127 0.000 1.049 128 V CB -0.033 31.910 31.823 0.200 0.000 0.672 128 V HN 0.154 nan 8.190 nan 0.000 0.457 129 V N -0.507 119.532 119.914 0.208 0.000 2.515 129 V HA -0.222 3.898 4.120 -0.000 0.000 0.250 129 V C 2.676 178.831 176.094 0.101 0.000 1.058 129 V CA 2.383 64.790 62.300 0.178 0.000 1.064 129 V CB 0.174 32.129 31.823 0.221 0.000 0.675 129 V HN 0.653 nan 8.190 nan 0.000 0.461 130 S N -0.587 115.163 115.700 0.083 0.000 2.368 130 S HA -0.146 4.324 4.470 -0.000 0.000 0.225 130 S C 1.871 176.499 174.600 0.047 0.000 1.030 130 S CA 1.939 60.172 58.200 0.055 0.000 0.999 130 S CB -0.348 62.877 63.200 0.042 0.000 0.844 130 S HN 0.600 nan 8.310 nan 0.000 0.459 131 L N 0.954 122.201 121.223 0.040 0.000 2.093 131 L HA -0.043 4.297 4.340 -0.000 0.000 0.208 131 L C 2.966 179.852 176.870 0.027 0.000 1.085 131 L CA 1.155 56.009 54.840 0.025 0.000 0.755 131 L CB -0.761 41.302 42.059 0.006 0.000 0.904 131 L HN 0.403 nan 8.230 nan 0.000 0.435 132 A N 0.360 123.195 122.820 0.026 0.000 1.902 132 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 132 A C 2.267 179.885 177.584 0.055 0.000 1.181 132 A CA 1.375 53.428 52.037 0.026 0.000 0.623 132 A CB -0.667 18.343 19.000 0.017 0.000 0.818 132 A HN 0.337 nan 8.150 nan 0.000 0.443 133 L N -0.514 120.749 121.223 0.067 0.000 2.046 133 L HA -0.164 4.176 4.340 -0.000 0.000 0.208 133 L C 2.858 179.791 176.870 0.104 0.000 1.077 133 L CA 1.504 56.391 54.840 0.079 0.000 0.747 133 L CB -0.463 41.634 42.059 0.063 0.000 0.896 133 L HN 0.318 nan 8.230 nan 0.000 0.432 134 S N -0.929 114.827 115.700 0.093 0.000 2.382 134 S HA -0.169 4.301 4.470 -0.000 0.000 0.228 134 S C 1.998 176.683 174.600 0.143 0.000 1.027 134 S CA 1.774 60.057 58.200 0.139 0.000 0.991 134 S CB -0.263 62.992 63.200 0.091 0.000 0.823 134 S HN 0.447 nan 8.310 nan 0.000 0.469 135 T N 2.611 117.212 114.554 0.078 0.000 2.777 135 T HA 0.084 4.433 4.350 -0.000 0.000 0.266 135 T C 1.735 176.463 174.700 0.046 0.000 1.040 135 T CA 0.832 62.958 62.100 0.044 0.000 1.141 135 T CB -0.330 68.553 68.868 0.025 0.000 0.868 135 T HN 0.242 nan 8.240 nan 0.000 0.444 136 L N -0.138 121.129 121.223 0.072 0.000 2.093 136 L HA -0.068 4.272 4.340 -0.000 0.000 0.208 136 L C 2.388 179.312 176.870 0.091 0.000 1.085 136 L CA 1.305 56.187 54.840 0.070 0.000 0.755 136 L CB -0.540 41.567 42.059 0.080 0.000 0.904 136 L HN 0.281 nan 8.230 nan 0.000 0.435 137 Y N 0.982 121.289 120.300 0.012 0.000 2.145 137 Y HA -0.203 4.347 4.550 -0.000 0.000 0.286 137 Y C 2.684 178.587 175.900 0.006 0.000 1.145 137 Y CA 1.337 59.442 58.100 0.009 0.000 1.148 137 Y CB -0.283 38.181 38.460 0.007 0.000 0.981 137 Y HN -0.037 nan 8.280 nan 0.000 0.507 138 R N 0.021 120.361 120.500 -0.266 0.000 2.120 138 R HA -0.127 4.213 4.340 -0.000 0.000 0.234 138 R C 2.150 178.320 176.300 -0.216 0.000 1.123 138 R CA 1.618 57.518 56.100 -0.333 0.000 0.975 138 R CB -0.504 29.712 30.300 -0.140 0.000 0.866 138 R HN 0.399 nan 8.270 nan 0.000 0.446 139 L N -0.393 120.763 121.223 -0.112 0.000 2.552 139 L HA 0.058 4.398 4.340 -0.000 0.000 0.227 139 L C 1.200 178.030 176.870 -0.067 0.000 1.146 139 L CA 0.602 55.405 54.840 -0.061 0.000 0.858 139 L CB -0.049 42.001 42.059 -0.015 0.000 0.969 139 L HN 0.470 nan 8.230 nan 0.000 0.451 140 G N -0.335 108.403 108.800 -0.104 0.000 2.143 140 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.248 140 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.248 140 G C 1.041 175.939 174.900 -0.003 0.000 0.991 140 G CA 0.311 45.372 45.100 -0.065 0.000 0.689 140 G HN 0.198 nan 8.290 nan 0.000 0.522 141 K N -0.297 120.112 120.400 0.015 0.000 2.186 141 K HA 0.272 4.592 4.320 -0.000 0.000 0.202 141 K C 1.588 178.220 176.600 0.054 0.000 1.052 141 K CA 1.464 57.770 56.287 0.031 0.000 0.965 141 K CB 0.108 32.627 32.500 0.031 0.000 0.746 141 K HN 0.913 nan 8.250 nan 0.000 0.457 142 I N -2.628 117.998 120.570 0.094 0.000 3.074 142 I HA 0.351 4.521 4.170 -0.000 0.000 0.310 142 I C -0.029 176.196 176.117 0.180 0.000 1.153 142 I CA -1.181 60.183 61.300 0.107 0.000 0.993 142 I CB 2.166 40.222 38.000 0.094 0.000 1.237 142 I HN -0.154 nan 8.210 nan 0.000 0.443 143 S N 1.747 117.521 115.700 0.122 0.000 2.645 143 S HA 0.288 4.758 4.470 -0.000 0.000 0.266 143 S C 0.793 175.398 174.600 0.008 0.000 1.258 143 S CA -0.364 57.912 58.200 0.126 0.000 0.990 143 S CB 1.592 64.821 63.200 0.049 0.000 0.967 143 S HN 0.894 nan 8.310 nan 0.000 0.556 144 K N -0.593 119.687 120.400 -0.199 0.000 2.057 144 K HA -0.078 4.241 4.320 -0.000 0.000 0.207 144 K C 1.913 178.322 176.600 -0.318 0.000 1.049 144 K CA 1.103 56.981 56.287 -0.681 0.000 0.931 144 K CB -0.403 31.674 32.500 -0.706 0.000 0.714 144 K HN 0.567 nan 8.250 nan 0.000 0.440 145 L N 0.812 121.938 121.223 -0.161 0.000 2.093 145 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 145 L C 2.094 178.922 176.870 -0.070 0.000 1.085 145 L CA 1.962 56.743 54.840 -0.099 0.000 0.755 145 L CB -0.746 41.279 42.059 -0.057 0.000 0.904 145 L HN 0.197 nan 8.230 nan 0.000 0.435 146 A N -0.772 122.019 122.820 -0.048 0.000 2.019 146 A HA -0.038 4.281 4.320 -0.000 0.000 0.219 146 A C 2.283 179.857 177.584 -0.017 0.000 1.164 146 A CA 1.518 53.545 52.037 -0.016 0.000 0.644 146 A CB -0.875 18.131 19.000 0.010 0.000 0.805 146 A HN 0.524 nan 8.150 nan 0.000 0.449 147 A N -0.927 121.861 122.820 -0.054 0.000 2.218 147 A HA 0.606 4.925 4.320 -0.000 0.000 0.209 147 A C 1.279 178.831 177.584 -0.054 0.000 1.168 147 A CA 0.675 52.689 52.037 -0.038 0.000 0.804 147 A CB -0.584 18.395 19.000 -0.036 0.000 0.834 147 A HN 0.881 nan 8.150 nan 0.000 0.482 148 A N -0.047 122.727 122.820 -0.077 0.000 2.388 148 A HA 0.642 4.961 4.320 -0.000 0.000 0.257 148 A C 0.012 177.580 177.584 -0.026 0.000 1.095 148 A CA -0.068 51.933 52.037 -0.061 0.000 0.791 148 A CB 0.232 19.188 19.000 -0.074 0.000 1.029 148 A HN 0.394 nan 8.150 nan 0.000 0.489 149 L N 0.081 121.294 121.223 -0.015 0.000 2.183 149 L HA 0.653 4.993 4.340 -0.000 0.000 0.253 149 L C 0.203 177.071 176.870 -0.005 0.000 1.048 149 L CA -0.701 54.138 54.840 -0.002 0.000 0.890 149 L CB 1.437 43.503 42.059 0.011 0.000 1.476 149 L HN 1.072 nan 8.230 nan 0.000 0.455 150 E N 0.000 120.200 120.200 0.000 0.000 2.725 150 E HA 0.000 4.350 4.350 -0.000 0.000 0.291 150 E CA 0.000 56.399 56.400 -0.002 0.000 0.976 150 E CB 0.000 29.698 29.700 -0.003 0.000 0.812 150 E HN 0.000 nan 8.360 nan 0.000 0.440