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 2je1_1_D DATA FIRST_RESID 1 DATA SEQUENCE MEMGRRIHLE LRNRTPSDVK ELVLDNSRSN EGKLEGLTDE FEELEFLSTI DATA SEQUENCE NVGLTSIANL PKLNKLKKLE LSDNRVSGGL EVLAEKCPNL THLNLSGNKI DATA SEQUENCE KDLSTIEPLK KLENLKSLDL FNCEVTNLND YRENVFKLLP QLTYLDGYD 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 0.000 176.301 176.300 0.001 0.000 1.140 1 M CA 0.000 55.302 55.300 0.003 0.000 0.988 1 M CB 0.000 32.604 32.600 0.007 0.000 1.302 2 E N 2.657 122.858 120.200 0.002 0.000 2.331 2 E HA 0.216 4.563 4.350 -0.005 0.000 0.272 2 E C 0.306 176.908 176.600 0.003 0.000 1.036 2 E CA -0.313 56.087 56.400 0.000 0.000 0.864 2 E CB 1.562 31.261 29.700 -0.001 0.000 1.035 2 E HN 0.948 nan 8.360 nan 0.000 0.408 3 M N 4.651 124.250 119.600 -0.002 0.000 2.082 3 M HA -0.140 4.337 4.480 -0.005 0.000 0.258 3 M C 1.616 177.921 176.300 0.009 0.000 1.069 3 M CA 2.624 57.921 55.300 -0.005 0.000 1.102 3 M CB -0.550 32.040 32.600 -0.016 0.000 1.336 3 M HN 0.735 nan 8.290 nan 0.000 0.404 4 G N 0.230 109.038 108.800 0.014 0.000 2.491 4 G HA2 -0.299 3.658 3.960 -0.005 0.000 0.218 4 G HA3 -0.299 3.658 3.960 -0.005 0.000 0.218 4 G C 1.630 176.563 174.900 0.055 0.000 1.180 4 G CA 1.228 46.347 45.100 0.032 0.000 0.774 4 G HN 0.523 nan 8.290 nan 0.000 0.562 5 R N 0.015 120.537 120.500 0.036 0.000 2.081 5 R HA -0.086 4.251 4.340 -0.005 0.000 0.235 5 R C 2.678 179.034 176.300 0.093 0.000 1.131 5 R CA 1.506 57.638 56.100 0.054 0.000 0.960 5 R CB -0.188 30.122 30.300 0.015 0.000 0.856 5 R HN 0.282 nan 8.270 nan 0.000 0.436 6 R N 1.128 121.660 120.500 0.053 0.000 2.083 6 R HA -0.109 4.228 4.340 -0.005 0.000 0.237 6 R C 2.026 178.356 176.300 0.050 0.000 1.137 6 R CA 1.773 57.898 56.100 0.041 0.000 0.951 6 R CB -0.803 29.504 30.300 0.011 0.000 0.851 6 R HN 0.286 nan 8.270 nan 0.000 0.434 7 I N -0.275 120.326 120.570 0.052 0.000 2.145 7 I HA -0.361 3.806 4.170 -0.005 0.000 0.244 7 I C 2.348 178.534 176.117 0.115 0.000 1.075 7 I CA 2.095 63.437 61.300 0.069 0.000 1.332 7 I CB -0.475 37.572 38.000 0.079 0.000 1.033 7 I HN 0.430 nan 8.210 nan 0.000 0.410 8 H N 0.391 119.487 119.070 0.043 0.000 2.387 8 H HA -0.154 4.399 4.556 -0.005 0.000 0.299 8 H C 2.110 177.456 175.328 0.030 0.000 1.090 8 H CA 1.486 57.557 56.048 0.039 0.000 1.332 8 H CB 0.131 29.909 29.762 0.027 0.000 1.386 8 H HN 0.109 nan 8.280 nan 0.000 0.516 9 L N 0.721 121.991 121.223 0.078 0.000 2.023 9 L HA -0.107 4.230 4.340 -0.005 0.000 0.205 9 L C 2.079 178.931 176.870 -0.030 0.000 1.073 9 L CA 1.609 56.461 54.840 0.019 0.000 0.745 9 L CB -0.853 41.246 42.059 0.066 0.000 0.900 9 L HN 0.409 nan 8.230 nan 0.000 0.435 10 E N -0.212 119.986 120.200 -0.004 0.000 2.097 10 E HA -0.249 4.098 4.350 -0.005 0.000 0.196 10 E C 2.177 178.770 176.600 -0.012 0.000 1.000 10 E CA 0.977 57.374 56.400 -0.006 0.000 0.804 10 E CB -0.330 29.369 29.700 -0.002 0.000 0.740 10 E HN 0.260 nan 8.360 nan 0.000 0.454 11 L N 0.517 121.728 121.223 -0.021 0.000 2.141 11 L HA -0.024 4.313 4.340 -0.005 0.000 0.209 11 L C 1.040 177.868 176.870 -0.070 0.000 1.094 11 L CA 0.818 55.644 54.840 -0.023 0.000 0.763 11 L CB -0.483 41.563 42.059 -0.021 0.000 0.908 11 L HN 0.134 nan 8.230 nan 0.000 0.437 12 R N 1.081 121.508 120.500 -0.121 0.000 3.158 12 R HA -0.286 4.051 4.340 -0.005 0.000 0.244 12 R C 0.086 176.325 176.300 -0.101 0.000 0.900 12 R CA 0.577 56.609 56.100 -0.113 0.000 0.618 12 R CB -1.426 28.840 30.300 -0.056 0.000 1.061 12 R HN 0.567 nan 8.270 nan 0.000 0.471 13 N N -1.854 116.760 118.700 -0.143 0.000 2.863 13 N HA -0.213 4.524 4.740 -0.005 0.000 0.245 13 N C -0.233 175.240 175.510 -0.061 0.000 1.001 13 N CA 1.815 54.809 53.050 -0.093 0.000 0.901 13 N CB -0.591 37.859 38.487 -0.061 0.000 1.124 13 N HN 0.506 nan 8.380 nan 0.000 0.582 14 R N 1.290 121.756 120.500 -0.057 0.000 2.594 14 R HA 0.223 4.560 4.340 -0.005 0.000 0.272 14 R C 0.691 176.953 176.300 -0.064 0.000 1.074 14 R CA 0.353 56.426 56.100 -0.046 0.000 1.105 14 R CB 0.427 30.710 30.300 -0.028 0.000 1.008 14 R HN 0.147 nan 8.270 nan 0.000 0.472 15 T N 1.118 115.628 114.554 -0.072 0.000 2.907 15 T HA 0.115 4.462 4.350 -0.005 0.000 0.298 15 T C -1.794 172.798 174.700 -0.180 0.000 1.017 15 T CA -1.633 60.399 62.100 -0.114 0.000 1.118 15 T CB 1.064 69.871 68.868 -0.101 0.000 0.948 15 T HN 0.348 nan 8.240 nan 0.000 0.531 16 P HA -0.173 nan 4.420 nan 0.000 0.217 16 P C 1.751 178.765 177.300 -0.477 0.000 1.151 16 P CA 1.339 64.013 63.100 -0.710 0.000 0.849 16 P CB -0.163 30.832 31.700 -1.176 0.000 0.787 17 S N -2.107 113.423 115.700 -0.284 0.000 2.555 17 S HA -0.079 4.388 4.470 -0.005 0.000 0.230 17 S C 1.432 175.995 174.600 -0.061 0.000 0.978 17 S CA 0.830 58.945 58.200 -0.142 0.000 0.934 17 S CB -0.816 62.323 63.200 -0.102 0.000 0.766 17 S HN 0.073 nan 8.310 nan 0.000 0.533 18 D N 1.068 121.432 120.400 -0.059 0.000 2.350 18 D HA 0.194 4.831 4.640 -0.005 0.000 0.213 18 D C -0.088 176.225 176.300 0.021 0.000 1.031 18 D CA 0.209 54.200 54.000 -0.016 0.000 0.861 18 D CB 0.579 41.367 40.800 -0.021 0.000 0.926 18 D HN 0.275 nan 8.370 nan 0.000 0.520 19 V N 1.381 121.326 119.914 0.052 0.000 2.465 19 V HA 0.177 4.294 4.120 -0.005 0.000 0.279 19 V C 1.192 177.363 176.094 0.129 0.000 1.045 19 V CA -0.232 62.134 62.300 0.111 0.000 0.938 19 V CB 2.091 34.042 31.823 0.213 0.000 0.986 19 V HN -0.133 nan 8.190 nan 0.000 0.467 20 K N 2.725 123.185 120.400 0.100 0.000 2.355 20 K HA 0.265 4.582 4.320 -0.005 0.000 0.198 20 K C 0.309 176.978 176.600 0.115 0.000 1.039 20 K CA 0.096 56.442 56.287 0.099 0.000 1.075 20 K CB 1.022 33.569 32.500 0.078 0.000 0.870 20 K HN 0.803 nan 8.250 nan 0.000 0.540 21 E N 1.056 121.314 120.200 0.097 0.000 2.321 21 E HA 0.305 4.652 4.350 -0.005 0.000 0.281 21 E C -1.778 174.806 176.600 -0.026 0.000 0.910 21 E CA -0.517 55.932 56.400 0.080 0.000 0.770 21 E CB 1.570 31.378 29.700 0.179 0.000 1.225 21 E HN -0.060 nan 8.360 nan 0.000 0.417 22 L N 4.615 125.725 121.223 -0.188 0.000 2.441 22 L HA 0.477 4.813 4.340 -0.005 0.000 0.270 22 L C -1.374 175.311 176.870 -0.308 0.000 0.973 22 L CA -0.969 53.747 54.840 -0.207 0.000 0.842 22 L CB 2.038 43.946 42.059 -0.253 0.000 1.239 22 L HN 0.450 nan 8.230 nan 0.000 0.406 23 V N 5.917 125.714 119.914 -0.196 0.000 2.357 23 V HA 0.324 4.441 4.120 -0.005 0.000 0.284 23 V C 0.539 176.566 176.094 -0.112 0.000 1.018 23 V CA -0.209 61.986 62.300 -0.176 0.000 0.841 23 V CB 1.688 33.458 31.823 -0.088 0.000 0.991 23 V HN 0.654 nan 8.190 nan 0.000 0.437 24 L N 2.254 123.406 121.223 -0.118 0.000 2.959 24 L HA 0.358 4.695 4.340 -0.005 0.000 0.259 24 L C 0.054 176.891 176.870 -0.055 0.000 1.185 24 L CA -0.434 54.358 54.840 -0.079 0.000 0.998 24 L CB 0.233 42.237 42.059 -0.092 0.000 1.337 24 L HN 0.526 nan 8.230 nan 0.000 0.555 25 D N 1.763 122.133 120.400 -0.050 0.000 2.571 25 D HA -0.082 4.555 4.640 -0.005 0.000 0.231 25 D C 0.660 176.949 176.300 -0.018 0.000 1.133 25 D CA 0.838 54.821 54.000 -0.028 0.000 0.862 25 D CB 0.237 41.028 40.800 -0.014 0.000 1.179 25 D HN 0.250 nan 8.370 nan 0.000 0.474 26 N N -1.242 117.450 118.700 -0.014 0.000 2.936 26 N HA -0.208 4.529 4.740 -0.005 0.000 0.236 26 N C -0.252 175.253 175.510 -0.009 0.000 0.930 26 N CA 0.924 53.969 53.050 -0.008 0.000 0.966 26 N CB -0.776 37.708 38.487 -0.005 0.000 1.090 26 N HN 0.506 nan 8.380 nan 0.000 0.592 27 S N 0.225 115.917 115.700 -0.013 0.000 2.661 27 S HA 0.431 4.898 4.470 -0.005 0.000 0.265 27 S C 0.283 174.877 174.600 -0.011 0.000 1.225 27 S CA -0.671 57.522 58.200 -0.011 0.000 0.986 27 S CB 1.337 64.530 63.200 -0.012 0.000 1.008 27 S HN 0.111 nan 8.310 nan 0.000 0.565 28 R N 1.489 121.984 120.500 -0.008 0.000 2.255 28 R HA 0.356 4.693 4.340 -0.005 0.000 0.326 28 R C 0.124 176.418 176.300 -0.010 0.000 0.986 28 R CA -0.248 55.847 56.100 -0.008 0.000 0.847 28 R CB 1.333 31.629 30.300 -0.005 0.000 1.111 28 R HN 0.900 nan 8.270 nan 0.000 0.452 29 S N 1.976 117.669 115.700 -0.012 0.000 2.593 29 S HA 0.030 4.497 4.470 -0.005 0.000 0.269 29 S C 0.481 175.076 174.600 -0.008 0.000 1.334 29 S CA -0.778 57.414 58.200 -0.013 0.000 1.015 29 S CB 0.856 64.047 63.200 -0.014 0.000 0.912 29 S HN 0.512 nan 8.310 nan 0.000 0.541 30 N N 1.461 120.156 118.700 -0.007 0.000 2.434 30 N HA 0.005 4.742 4.740 -0.005 0.000 0.273 30 N C -0.314 175.193 175.510 -0.004 0.000 1.210 30 N CA 0.235 53.282 53.050 -0.005 0.000 0.992 30 N CB -1.131 37.354 38.487 -0.003 0.000 1.355 30 N HN 0.804 nan 8.380 nan 0.000 0.495 31 E N 2.099 122.297 120.200 -0.004 0.000 2.165 31 E HA -0.274 4.073 4.350 -0.005 0.000 0.203 31 E C 0.776 177.374 176.600 -0.004 0.000 1.335 31 E CA 0.725 57.123 56.400 -0.004 0.000 0.708 31 E CB -1.352 28.346 29.700 -0.003 0.000 1.105 31 E HN 0.948 nan 8.360 nan 0.000 0.346 32 G N -0.351 108.446 108.800 -0.005 0.000 2.195 32 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.246 32 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.246 32 G C 0.217 175.113 174.900 -0.007 0.000 0.984 32 G CA 0.495 45.592 45.100 -0.006 0.000 0.633 32 G HN 0.269 nan 8.290 nan 0.000 0.525 33 K N 0.077 120.473 120.400 -0.007 0.000 2.203 33 K HA 0.670 4.987 4.320 -0.005 0.000 0.251 33 K C 0.571 177.164 176.600 -0.012 0.000 0.944 33 K CA -0.923 55.359 56.287 -0.008 0.000 0.829 33 K CB 1.549 34.046 32.500 -0.005 0.000 1.125 33 K HN 0.134 nan 8.250 nan 0.000 0.430 34 L N 2.279 123.492 121.223 -0.017 0.000 2.499 34 L HA 0.038 4.375 4.340 -0.005 0.000 0.273 34 L C 0.449 177.310 176.870 -0.015 0.000 1.195 34 L CA 0.617 55.442 54.840 -0.024 0.000 0.882 34 L CB 0.127 42.164 42.059 -0.036 0.000 1.133 34 L HN 0.621 nan 8.230 nan 0.000 0.483 35 E N 1.529 121.720 120.200 -0.014 0.000 2.238 35 E HA 0.440 4.787 4.350 -0.005 0.000 0.267 35 E C 0.621 177.225 176.600 0.006 0.000 0.887 35 E CA 0.086 56.486 56.400 -0.001 0.000 0.769 35 E CB 1.637 31.337 29.700 0.001 0.000 1.187 35 E HN 0.703 nan 8.360 nan 0.000 0.416 36 G N 3.410 112.227 108.800 0.029 0.000 2.184 36 G HA2 -0.269 3.688 3.960 -0.005 0.000 0.264 36 G HA3 -0.269 3.688 3.960 -0.005 0.000 0.264 36 G C -0.001 174.956 174.900 0.095 0.000 0.975 36 G CA 0.292 45.430 45.100 0.064 0.000 0.642 36 G HN 0.448 nan 8.290 nan 0.000 0.536 37 L N 1.998 123.238 121.223 0.030 0.000 2.265 37 L HA 0.610 4.947 4.340 -0.005 0.000 0.288 37 L C 0.988 177.920 176.870 0.104 0.000 1.058 37 L CA 0.200 55.037 54.840 -0.005 0.000 0.809 37 L CB 1.384 43.358 42.059 -0.143 0.000 1.179 37 L HN 0.422 nan 8.230 nan 0.000 0.429 38 T N -2.553 112.163 114.554 0.271 0.000 2.864 38 T HA 0.259 4.606 4.350 -0.005 0.000 0.289 38 T C 0.241 175.085 174.700 0.240 0.000 1.082 38 T CA -0.789 61.435 62.100 0.205 0.000 1.009 38 T CB 1.668 70.632 68.868 0.160 0.000 1.234 38 T HN 0.554 nan 8.240 nan 0.000 0.526 39 D N -0.715 119.765 120.400 0.133 0.000 2.338 39 D HA 0.000 4.637 4.640 -0.005 0.000 0.239 39 D C 0.958 177.311 176.300 0.088 0.000 1.095 39 D CA 0.052 54.119 54.000 0.112 0.000 0.888 39 D CB -0.202 40.637 40.800 0.065 0.000 0.899 39 D HN 0.748 nan 8.370 nan 0.000 0.525 40 E N -0.371 119.867 120.200 0.064 0.000 2.358 40 E HA -0.040 4.307 4.350 -0.005 0.000 0.195 40 E C 0.099 176.619 176.600 -0.134 0.000 1.010 40 E CA 0.138 56.497 56.400 -0.069 0.000 0.856 40 E CB -0.170 29.427 29.700 -0.171 0.000 0.795 40 E HN 0.358 nan 8.360 nan 0.000 0.504 41 F N 2.627 122.578 119.950 0.001 0.000 2.651 41 F HA 0.053 4.577 4.527 -0.005 0.000 0.369 41 F C 1.434 177.237 175.800 0.004 0.000 1.187 41 F CA 0.068 58.068 58.000 0.000 0.000 1.335 41 F CB -0.253 38.745 39.000 -0.005 0.000 1.707 41 F HN 0.027 nan 8.300 nan 0.000 0.637 42 E N -0.685 119.572 120.200 0.096 0.000 2.427 42 E HA -0.115 4.231 4.350 -0.005 0.000 0.196 42 E C 0.876 177.519 176.600 0.072 0.000 1.028 42 E CA 0.704 57.147 56.400 0.072 0.000 0.864 42 E CB -0.064 29.654 29.700 0.032 0.000 0.813 42 E HN 0.601 nan 8.360 nan 0.000 0.514 43 E N 0.501 120.752 120.200 0.085 0.000 2.538 43 E HA 0.111 4.458 4.350 -0.005 0.000 0.207 43 E C -0.465 176.196 176.600 0.101 0.000 1.002 43 E CA -0.415 56.031 56.400 0.076 0.000 0.952 43 E CB 0.563 30.295 29.700 0.054 0.000 1.031 43 E HN 0.050 nan 8.360 nan 0.000 0.476 44 L N 1.472 122.777 121.223 0.137 0.000 2.418 44 L HA 0.065 4.402 4.340 -0.005 0.000 0.274 44 L C 0.623 177.547 176.870 0.089 0.000 1.135 44 L CA 0.978 55.891 54.840 0.122 0.000 0.870 44 L CB 0.571 42.700 42.059 0.118 0.000 1.154 44 L HN -0.012 nan 8.230 nan 0.000 0.462 45 E N 3.907 124.168 120.200 0.102 0.000 2.399 45 E HA 0.086 4.432 4.350 -0.005 0.000 0.205 45 E C -0.862 175.850 176.600 0.188 0.000 0.906 45 E CA 0.101 56.571 56.400 0.118 0.000 0.998 45 E CB 0.795 30.558 29.700 0.105 0.000 1.002 45 E HN 0.426 nan 8.360 nan 0.000 0.501 46 F N 1.786 121.732 119.950 -0.006 0.000 2.539 46 F HA 0.451 4.975 4.527 -0.005 0.000 0.328 46 F C -1.751 174.031 175.800 -0.030 0.000 1.148 46 F CA -1.529 56.460 58.000 -0.019 0.000 0.940 46 F CB 1.193 40.177 39.000 -0.026 0.000 1.194 46 F HN -0.231 nan 8.300 nan 0.000 0.438 47 L N 5.446 126.429 121.223 -0.400 0.000 2.349 47 L HA 0.686 5.023 4.340 -0.005 0.000 0.278 47 L C -1.071 175.488 176.870 -0.519 0.000 0.996 47 L CA -0.033 54.520 54.840 -0.479 0.000 0.825 47 L CB 1.783 43.693 42.059 -0.249 0.000 1.243 47 L HN 0.577 nan 8.230 nan 0.000 0.412 48 S N 2.260 117.615 115.700 -0.576 0.000 2.530 48 S HA 0.655 5.122 4.470 -0.005 0.000 0.322 48 S C -0.143 174.342 174.600 -0.193 0.000 1.085 48 S CA -0.075 57.925 58.200 -0.335 0.000 1.096 48 S CB 0.592 63.592 63.200 -0.333 0.000 0.988 48 S HN 0.768 nan 8.310 nan 0.000 0.466 49 T N 2.979 117.465 114.554 -0.113 0.000 3.630 49 T HA 0.434 4.781 4.350 -0.005 0.000 0.238 49 T C 0.037 174.714 174.700 -0.039 0.000 1.195 49 T CA -0.436 61.617 62.100 -0.079 0.000 1.433 49 T CB -0.839 67.981 68.868 -0.080 0.000 0.940 49 T HN 0.508 nan 8.240 nan 0.000 0.641 50 I N 2.773 123.328 120.570 -0.025 0.000 2.618 50 I HA 0.131 4.298 4.170 -0.005 0.000 0.284 50 I C 1.213 177.326 176.117 -0.006 0.000 1.146 50 I CA 0.083 61.382 61.300 -0.002 0.000 1.425 50 I CB 0.230 38.238 38.000 0.013 0.000 1.383 50 I HN 0.718 nan 8.210 nan 0.000 0.562 51 N N 4.546 123.246 118.700 0.000 0.000 2.696 51 N HA -0.152 4.585 4.740 -0.005 0.000 0.256 51 N C 0.245 175.751 175.510 -0.006 0.000 1.031 51 N CA 0.525 53.575 53.050 -0.001 0.000 0.730 51 N CB -0.027 38.461 38.487 0.002 0.000 0.894 51 N HN 0.595 nan 8.380 nan 0.000 0.544 52 V N -1.756 118.152 119.914 -0.010 0.000 3.319 52 V HA 0.488 4.605 4.120 -0.005 0.000 0.317 52 V C 1.458 177.546 176.094 -0.010 0.000 1.411 52 V CA 0.801 63.093 62.300 -0.013 0.000 1.112 52 V CB 0.395 32.205 31.823 -0.022 0.000 1.031 52 V HN 0.539 nan 8.190 nan 0.000 0.448 53 G N 1.093 109.889 108.800 -0.006 0.000 2.198 53 G HA2 -0.238 3.719 3.960 -0.005 0.000 0.260 53 G HA3 -0.238 3.719 3.960 -0.005 0.000 0.260 53 G C -0.018 174.878 174.900 -0.006 0.000 1.025 53 G CA 0.471 45.569 45.100 -0.005 0.000 0.769 53 G HN 0.576 nan 8.290 nan 0.000 0.507 54 L N 0.574 121.793 121.223 -0.007 0.000 2.455 54 L HA 0.282 4.619 4.340 -0.005 0.000 0.272 54 L C 1.919 178.786 176.870 -0.004 0.000 1.174 54 L CA 1.296 56.132 54.840 -0.007 0.000 0.869 54 L CB 0.895 42.949 42.059 -0.009 0.000 1.130 54 L HN 0.481 nan 8.230 nan 0.000 0.474 55 T N -2.016 112.535 114.554 -0.004 0.000 3.003 55 T HA 0.124 4.471 4.350 -0.005 0.000 0.261 55 T C 0.404 175.103 174.700 -0.002 0.000 1.003 55 T CA -0.083 62.016 62.100 -0.002 0.000 0.917 55 T CB 0.431 69.297 68.868 -0.002 0.000 1.084 55 T HN 0.455 nan 8.240 nan 0.000 0.522 56 S N 0.627 116.325 115.700 -0.003 0.000 2.537 56 S HA 0.530 4.997 4.470 -0.005 0.000 0.271 56 S C -0.345 174.252 174.600 -0.005 0.000 1.148 56 S CA -0.898 57.300 58.200 -0.003 0.000 0.868 56 S CB 1.212 64.410 63.200 -0.002 0.000 1.115 56 S HN 0.551 nan 8.310 nan 0.000 0.461 57 I N 1.840 122.408 120.570 -0.004 0.000 3.927 57 I HA 0.559 4.726 4.170 -0.005 0.000 0.332 57 I C 1.547 177.662 176.117 -0.004 0.000 1.485 57 I CA -0.194 61.102 61.300 -0.006 0.000 1.131 57 I CB 0.196 38.192 38.000 -0.006 0.000 1.092 57 I HN 0.535 nan 8.210 nan 0.000 0.410 58 A N 2.988 125.807 122.820 -0.002 0.000 1.986 58 A HA -0.224 4.093 4.320 -0.005 0.000 0.220 58 A C 1.691 179.276 177.584 0.001 0.000 1.171 58 A CA 2.037 54.074 52.037 0.000 0.000 0.640 58 A CB -0.762 18.238 19.000 0.001 0.000 0.811 58 A HN 0.757 nan 8.150 nan 0.000 0.451 59 N N -0.042 118.658 118.700 -0.001 0.000 2.451 59 N HA 0.167 4.904 4.740 -0.005 0.000 0.264 59 N C -0.409 175.100 175.510 -0.001 0.000 1.167 59 N CA -0.266 52.784 53.050 0.001 0.000 0.898 59 N CB -0.460 38.028 38.487 0.002 0.000 1.176 59 N HN 0.400 nan 8.380 nan 0.000 0.507 60 L N 1.499 122.720 121.223 -0.003 0.000 2.455 60 L HA 0.252 4.589 4.340 -0.005 0.000 0.272 60 L C -1.788 175.085 176.870 0.006 0.000 1.174 60 L CA -1.002 53.834 54.840 -0.006 0.000 0.869 60 L CB 0.896 42.952 42.059 -0.006 0.000 1.130 60 L HN 0.137 nan 8.230 nan 0.000 0.474 61 P HA 0.088 nan 4.420 nan 0.000 0.276 61 P C -1.204 176.115 177.300 0.032 0.000 1.261 61 P CA -0.763 62.355 63.100 0.031 0.000 0.800 61 P CB 0.715 32.448 31.700 0.055 0.000 1.066 62 K N 1.446 121.869 120.400 0.039 0.000 2.436 62 K HA 0.146 4.463 4.320 -0.005 0.000 0.282 62 K C -0.648 175.982 176.600 0.051 0.000 1.044 62 K CA 0.165 56.475 56.287 0.038 0.000 1.028 62 K CB -0.603 31.918 32.500 0.035 0.000 0.919 62 K HN 0.404 nan 8.250 nan 0.000 0.474 63 L N 5.155 126.404 121.223 0.044 0.000 2.481 63 L HA 0.161 4.498 4.340 -0.005 0.000 0.255 63 L C 0.372 177.270 176.870 0.047 0.000 1.192 63 L CA -0.629 54.242 54.840 0.052 0.000 0.924 63 L CB 0.852 42.933 42.059 0.037 0.000 1.179 63 L HN 0.649 nan 8.230 nan 0.000 0.491 64 N N 1.035 119.764 118.700 0.048 0.000 2.512 64 N HA -0.051 4.686 4.740 -0.005 0.000 0.183 64 N C 1.162 176.698 175.510 0.044 0.000 1.073 64 N CA 1.182 54.257 53.050 0.041 0.000 0.911 64 N CB 0.344 38.853 38.487 0.036 0.000 0.964 64 N HN 0.406 nan 8.380 nan 0.000 0.447 65 K N -0.593 119.838 120.400 0.052 0.000 2.374 65 K HA 0.130 4.447 4.320 -0.005 0.000 0.202 65 K C -0.396 176.241 176.600 0.061 0.000 1.040 65 K CA -0.432 55.887 56.287 0.054 0.000 1.085 65 K CB 0.614 33.147 32.500 0.055 0.000 0.873 65 K HN 0.039 nan 8.250 nan 0.000 0.539 66 L N 1.694 122.953 121.223 0.060 0.000 2.462 66 L HA -0.024 4.313 4.340 -0.005 0.000 0.272 66 L C 0.734 177.651 176.870 0.078 0.000 1.166 66 L CA 0.945 55.825 54.840 0.067 0.000 0.880 66 L CB 0.584 42.673 42.059 0.049 0.000 1.142 66 L HN -0.067 nan 8.230 nan 0.000 0.473 67 K N 2.732 123.192 120.400 0.100 0.000 2.344 67 K HA 0.176 4.492 4.320 -0.005 0.000 0.200 67 K C -0.201 176.487 176.600 0.147 0.000 1.132 67 K CA 0.128 56.481 56.287 0.110 0.000 0.935 67 K CB 0.453 33.006 32.500 0.088 0.000 1.089 67 K HN 0.490 nan 8.250 nan 0.000 0.496 68 K N 1.546 122.051 120.400 0.175 0.000 2.463 68 K HA 0.328 4.645 4.320 -0.005 0.000 0.255 68 K C -1.648 175.119 176.600 0.277 0.000 0.942 68 K CA -0.440 55.984 56.287 0.228 0.000 0.814 68 K CB 1.176 33.763 32.500 0.146 0.000 1.122 68 K HN -0.069 nan 8.250 nan 0.000 0.425 69 L N 4.159 125.500 121.223 0.197 0.000 2.343 69 L HA 0.415 4.752 4.340 -0.005 0.000 0.278 69 L C -0.930 176.014 176.870 0.124 0.000 0.996 69 L CA -0.546 54.365 54.840 0.118 0.000 0.831 69 L CB 1.599 43.698 42.059 0.066 0.000 1.232 69 L HN 0.797 nan 8.230 nan 0.000 0.413 70 E N 6.417 126.678 120.200 0.101 0.000 2.081 70 E HA 0.269 4.616 4.350 -0.005 0.000 0.276 70 E C -0.145 176.478 176.600 0.038 0.000 0.950 70 E CA -0.273 56.188 56.400 0.101 0.000 0.776 70 E CB 1.802 31.584 29.700 0.137 0.000 1.094 70 E HN 0.623 nan 8.360 nan 0.000 0.402 71 L N 1.626 122.877 121.223 0.047 0.000 3.168 71 L HA 0.186 4.523 4.340 -0.005 0.000 0.277 71 L C 0.589 177.481 176.870 0.036 0.000 1.245 71 L CA -0.216 54.639 54.840 0.025 0.000 1.035 71 L CB 0.606 42.676 42.059 0.019 0.000 1.399 71 L HN 0.175 nan 8.230 nan 0.000 0.580 72 S N 0.841 116.573 115.700 0.053 0.000 2.554 72 S HA -0.053 4.414 4.470 -0.005 0.000 0.290 72 S C 0.322 174.944 174.600 0.038 0.000 1.309 72 S CA 0.278 58.513 58.200 0.059 0.000 1.047 72 S CB 0.097 63.340 63.200 0.071 0.000 0.828 72 S HN 0.469 nan 8.310 nan 0.000 0.509 73 D N 1.639 122.062 120.400 0.039 0.000 2.705 73 D HA -0.135 4.501 4.640 -0.005 0.000 0.240 73 D C -0.186 176.123 176.300 0.016 0.000 1.137 73 D CA 0.887 54.903 54.000 0.025 0.000 0.677 73 D CB -1.336 39.476 40.800 0.020 0.000 1.049 73 D HN 0.478 nan 8.370 nan 0.000 0.427 74 N N -0.384 118.325 118.700 0.016 0.000 3.167 74 N HA 0.390 5.127 4.740 -0.005 0.000 0.323 74 N C 0.504 176.019 175.510 0.008 0.000 1.478 74 N CA -0.701 52.354 53.050 0.009 0.000 0.753 74 N CB 1.215 39.705 38.487 0.005 0.000 1.721 74 N HN -0.065 nan 8.380 nan 0.000 0.618 75 R N 0.490 120.993 120.500 0.004 0.000 2.633 75 R HA 0.296 4.633 4.340 -0.005 0.000 0.348 75 R C -0.387 175.915 176.300 0.003 0.000 1.100 75 R CA -0.234 55.868 56.100 0.003 0.000 1.068 75 R CB 0.294 30.595 30.300 0.002 0.000 1.351 75 R HN 0.224 nan 8.270 nan 0.000 0.575 76 V N 1.930 121.846 119.914 0.004 0.000 2.617 76 V HA -0.086 4.030 4.120 -0.005 0.000 0.304 76 V C 1.335 177.431 176.094 0.003 0.000 1.040 76 V CA 1.008 63.310 62.300 0.003 0.000 1.149 76 V CB 1.357 33.182 31.823 0.004 0.000 0.914 76 V HN 0.447 nan 8.190 nan 0.000 0.487 77 S N 1.712 117.413 115.700 0.001 0.000 2.787 77 S HA 0.567 5.034 4.470 -0.005 0.000 0.255 77 S C 0.359 174.960 174.600 0.000 0.000 1.051 77 S CA 0.207 58.407 58.200 0.001 0.000 1.124 77 S CB 0.866 64.066 63.200 -0.000 0.000 1.104 77 S HN 1.340 nan 8.310 nan 0.000 0.623 78 G N -0.479 108.322 108.800 0.001 0.000 2.340 78 G HA2 0.495 4.452 3.960 -0.005 0.000 0.299 78 G HA3 0.495 4.452 3.960 -0.005 0.000 0.299 78 G C 0.308 175.209 174.900 0.001 0.000 1.291 78 G CA -0.012 45.088 45.100 0.001 0.000 0.841 78 G HN 1.272 nan 8.290 nan 0.000 0.500 79 G N -1.133 107.667 108.800 0.001 0.000 2.198 79 G HA2 -0.186 3.771 3.960 -0.005 0.000 0.260 79 G HA3 -0.186 3.771 3.960 -0.005 0.000 0.260 79 G C 1.100 176.001 174.900 0.002 0.000 1.025 79 G CA 0.775 45.876 45.100 0.001 0.000 0.769 79 G HN 1.106 nan 8.290 nan 0.000 0.507 80 L N 0.384 121.608 121.223 0.002 0.000 2.551 80 L HA -0.002 4.335 4.340 -0.005 0.000 0.228 80 L C 2.769 179.640 176.870 0.003 0.000 1.153 80 L CA 1.282 56.124 54.840 0.002 0.000 0.851 80 L CB -0.235 41.825 42.059 0.001 0.000 0.959 80 L HN 0.622 nan 8.230 nan 0.000 0.451 81 E N 0.123 120.325 120.200 0.003 0.000 2.268 81 E HA -0.138 4.208 4.350 -0.005 0.000 0.195 81 E C 2.003 178.606 176.600 0.005 0.000 0.995 81 E CA 1.003 57.405 56.400 0.003 0.000 0.836 81 E CB -0.469 29.232 29.700 0.003 0.000 0.763 81 E HN 0.345 nan 8.360 nan 0.000 0.491 82 V N 1.758 121.675 119.914 0.005 0.000 2.594 82 V HA -0.237 3.880 4.120 -0.005 0.000 0.253 82 V C 2.523 178.621 176.094 0.008 0.000 1.069 82 V CA 1.357 63.660 62.300 0.006 0.000 1.082 82 V CB -0.548 31.277 31.823 0.004 0.000 0.680 82 V HN 0.227 nan 8.190 nan 0.000 0.469 83 L N 0.046 121.274 121.223 0.008 0.000 2.056 83 L HA -0.121 4.216 4.340 -0.005 0.000 0.207 83 L C 2.698 179.576 176.870 0.013 0.000 1.078 83 L CA 1.598 56.445 54.840 0.011 0.000 0.749 83 L CB -0.796 41.270 42.059 0.012 0.000 0.901 83 L HN 0.344 nan 8.230 nan 0.000 0.433 84 A N -0.824 122.003 122.820 0.011 0.000 2.015 84 A HA -0.153 4.164 4.320 -0.005 0.000 0.219 84 A C 2.232 179.823 177.584 0.013 0.000 1.163 84 A CA 1.282 53.326 52.037 0.012 0.000 0.646 84 A CB -0.224 18.781 19.000 0.009 0.000 0.806 84 A HN 0.325 nan 8.150 nan 0.000 0.448 85 E N -0.258 119.949 120.200 0.012 0.000 2.086 85 E HA -0.029 4.318 4.350 -0.005 0.000 0.190 85 E C 1.487 178.095 176.600 0.015 0.000 0.975 85 E CA 0.783 57.190 56.400 0.012 0.000 0.813 85 E CB -0.032 29.674 29.700 0.010 0.000 0.768 85 E HN 0.416 nan 8.360 nan 0.000 0.457 86 K N -0.251 120.158 120.400 0.015 0.000 2.348 86 K HA 0.101 4.418 4.320 -0.005 0.000 0.194 86 K C 1.069 177.682 176.600 0.021 0.000 1.052 86 K CA 0.360 56.658 56.287 0.018 0.000 1.004 86 K CB 0.792 33.300 32.500 0.014 0.000 0.873 86 K HN 0.154 nan 8.250 nan 0.000 0.523 87 C N 0.619 119.932 119.300 0.022 0.000 3.498 87 C HA 0.396 4.853 4.460 -0.005 0.000 0.218 87 C C -1.709 173.298 174.990 0.029 0.000 1.284 87 C CA -1.629 57.406 59.018 0.027 0.000 1.343 87 C CB 0.760 28.517 27.740 0.028 0.000 1.825 87 C HN 0.021 nan 8.230 nan 0.000 0.518 88 P HA -0.100 nan 4.420 nan 0.000 0.225 88 P C 0.597 177.914 177.300 0.029 0.000 1.148 88 P CA 1.403 64.518 63.100 0.024 0.000 0.779 88 P CB 0.051 31.764 31.700 0.022 0.000 0.780 89 N N -0.829 117.892 118.700 0.035 0.000 2.268 89 N HA 0.088 4.825 4.740 -0.005 0.000 0.204 89 N C 0.107 175.648 175.510 0.052 0.000 1.124 89 N CA -0.478 52.596 53.050 0.040 0.000 0.838 89 N CB -0.246 38.266 38.487 0.041 0.000 0.994 89 N HN 0.011 nan 8.380 nan 0.000 0.489 90 L N 1.401 122.655 121.223 0.051 0.000 2.540 90 L HA -0.014 4.323 4.340 -0.005 0.000 0.276 90 L C 1.529 178.439 176.870 0.068 0.000 1.212 90 L CA 0.922 55.802 54.840 0.066 0.000 0.893 90 L CB 0.635 42.727 42.059 0.055 0.000 1.138 90 L HN 0.216 nan 8.230 nan 0.000 0.491 91 T N -0.292 114.328 114.554 0.109 0.000 2.999 91 T HA 0.222 4.568 4.350 -0.005 0.000 0.247 91 T C 0.321 175.024 174.700 0.004 0.000 1.012 91 T CA 0.041 62.195 62.100 0.089 0.000 1.048 91 T CB -0.079 68.893 68.868 0.173 0.000 1.020 91 T HN 0.538 nan 8.240 nan 0.000 0.478 92 H N 0.422 119.517 119.070 0.042 0.000 2.658 92 H HA 0.742 5.295 4.556 -0.005 0.000 0.337 92 H C -1.523 173.839 175.328 0.057 0.000 1.009 92 H CA -0.860 55.215 56.048 0.045 0.000 1.231 92 H CB 1.734 31.515 29.762 0.031 0.000 1.508 92 H HN 0.159 nan 8.280 nan 0.000 0.517 93 L N 3.122 124.421 121.223 0.126 0.000 2.381 93 L HA 0.476 4.813 4.340 -0.005 0.000 0.274 93 L C -0.989 175.939 176.870 0.096 0.000 0.988 93 L CA -0.563 54.336 54.840 0.099 0.000 0.824 93 L CB 1.467 43.558 42.059 0.052 0.000 1.263 93 L HN 0.582 nan 8.230 nan 0.000 0.410 94 N N 5.040 123.806 118.700 0.109 0.000 2.511 94 N HA 0.350 5.087 4.740 -0.005 0.000 0.249 94 N C -0.385 175.177 175.510 0.087 0.000 0.971 94 N CA -0.212 52.906 53.050 0.113 0.000 0.938 94 N CB 0.948 39.522 38.487 0.144 0.000 1.131 94 N HN 0.784 nan 8.380 nan 0.000 0.505 95 L N 1.286 122.551 121.223 0.070 0.000 2.769 95 L HA 0.282 4.618 4.340 -0.005 0.000 0.240 95 L C 0.503 177.413 176.870 0.068 0.000 1.163 95 L CA -0.187 54.685 54.840 0.055 0.000 0.962 95 L CB 0.056 42.134 42.059 0.031 0.000 1.258 95 L HN 0.336 nan 8.230 nan 0.000 0.513 96 S N 0.533 116.301 115.700 0.113 0.000 2.553 96 S HA 0.090 4.557 4.470 -0.005 0.000 0.293 96 S C 1.436 176.097 174.600 0.102 0.000 1.296 96 S CA 0.910 59.204 58.200 0.157 0.000 1.046 96 S CB 0.426 63.783 63.200 0.261 0.000 0.810 96 S HN 0.685 nan 8.310 nan 0.000 0.505 97 G N 2.364 111.218 108.800 0.091 0.000 2.175 97 G HA2 -0.278 3.679 3.960 -0.005 0.000 0.265 97 G HA3 -0.278 3.679 3.960 -0.005 0.000 0.265 97 G C 0.130 175.051 174.900 0.035 0.000 0.979 97 G CA 0.248 45.382 45.100 0.056 0.000 0.663 97 G HN 0.679 nan 8.290 nan 0.000 0.533 98 N N -0.217 118.502 118.700 0.033 0.000 2.413 98 N HA 0.316 5.053 4.740 -0.005 0.000 0.266 98 N C 0.232 175.747 175.510 0.010 0.000 1.238 98 N CA -0.419 52.642 53.050 0.019 0.000 0.972 98 N CB 0.356 38.855 38.487 0.019 0.000 1.210 98 N HN -0.086 nan 8.380 nan 0.000 0.547 99 K N 1.734 122.137 120.400 0.005 0.000 3.001 99 K HA 0.283 4.600 4.320 -0.005 0.000 0.257 99 K C -0.370 176.229 176.600 -0.002 0.000 1.290 99 K CA -0.196 56.091 56.287 -0.000 0.000 1.252 99 K CB -0.477 32.022 32.500 -0.001 0.000 1.656 99 K HN 0.357 nan 8.250 nan 0.000 0.351 100 I N 1.608 122.176 120.570 -0.003 0.000 2.301 100 I HA 0.104 4.271 4.170 -0.005 0.000 0.292 100 I C 1.394 177.504 176.117 -0.012 0.000 1.046 100 I CA 0.055 61.352 61.300 -0.004 0.000 1.282 100 I CB 1.133 39.133 38.000 -0.000 0.000 1.409 100 I HN 0.227 nan 8.210 nan 0.000 0.484 101 K N 4.181 124.576 120.400 -0.009 0.000 2.308 101 K HA 0.021 4.338 4.320 -0.005 0.000 0.197 101 K C -0.335 176.259 176.600 -0.010 0.000 1.049 101 K CA 0.620 56.899 56.287 -0.013 0.000 0.991 101 K CB 0.598 33.093 32.500 -0.009 0.000 0.836 101 K HN 0.835 nan 8.250 nan 0.000 0.500 102 D N -2.353 118.046 120.400 -0.001 0.000 2.692 102 D HA 0.047 4.684 4.640 -0.005 0.000 0.303 102 D C 0.620 176.928 176.300 0.014 0.000 1.278 102 D CA -0.737 53.267 54.000 0.007 0.000 0.852 102 D CB 0.210 41.013 40.800 0.004 0.000 1.375 102 D HN -0.148 nan 8.370 nan 0.000 0.453 103 L N -0.136 121.097 121.223 0.017 0.000 2.093 103 L HA -0.090 4.247 4.340 -0.005 0.000 0.208 103 L C 2.352 179.224 176.870 0.003 0.000 1.085 103 L CA 1.524 56.371 54.840 0.012 0.000 0.755 103 L CB -0.524 41.542 42.059 0.011 0.000 0.904 103 L HN 0.584 nan 8.230 nan 0.000 0.435 104 S N -0.084 115.618 115.700 0.003 0.000 2.383 104 S HA -0.222 4.244 4.470 -0.005 0.000 0.229 104 S C 2.078 176.677 174.600 -0.000 0.000 1.030 104 S CA 2.176 60.377 58.200 0.001 0.000 1.002 104 S CB -0.340 62.861 63.200 0.001 0.000 0.829 104 S HN 0.626 nan 8.310 nan 0.000 0.467 105 T N 0.075 114.630 114.554 0.000 0.000 3.043 105 T HA 0.124 4.471 4.350 -0.005 0.000 0.263 105 T C 1.709 176.408 174.700 -0.002 0.000 1.094 105 T CA 0.746 62.846 62.100 -0.000 0.000 1.127 105 T CB -0.731 68.137 68.868 0.000 0.000 0.905 105 T HN 0.691 nan 8.240 nan 0.000 0.490 106 I N -1.064 119.504 120.570 -0.003 0.000 3.793 106 I HA 0.362 4.529 4.170 -0.005 0.000 0.315 106 I C 2.225 178.333 176.117 -0.015 0.000 1.275 106 I CA 0.173 61.468 61.300 -0.010 0.000 1.214 106 I CB -0.403 37.589 38.000 -0.014 0.000 1.018 106 I HN 0.138 nan 8.210 nan 0.000 0.439 107 E N 2.564 122.757 120.200 -0.011 0.000 2.085 107 E HA -0.171 4.176 4.350 -0.005 0.000 0.194 107 E C -0.523 176.072 176.600 -0.009 0.000 0.994 107 E CA 1.527 57.920 56.400 -0.011 0.000 0.801 107 E CB -0.844 28.852 29.700 -0.007 0.000 0.743 107 E HN 0.376 nan 8.360 nan 0.000 0.453 108 P HA -0.161 nan 4.420 nan 0.000 0.222 108 P C 0.750 178.048 177.300 -0.004 0.000 1.142 108 P CA 1.060 64.158 63.100 -0.003 0.000 0.788 108 P CB -0.087 31.612 31.700 -0.001 0.000 0.767 109 L N -0.253 120.965 121.223 -0.009 0.000 2.552 109 L HA -0.047 4.290 4.340 -0.005 0.000 0.227 109 L C 2.215 179.078 176.870 -0.012 0.000 1.146 109 L CA 0.701 55.534 54.840 -0.011 0.000 0.858 109 L CB -0.900 41.148 42.059 -0.018 0.000 0.969 109 L HN 0.137 nan 8.230 nan 0.000 0.451 110 K N 0.511 120.904 120.400 -0.011 0.000 2.442 110 K HA -0.116 4.201 4.320 -0.005 0.000 0.198 110 K C 1.293 177.892 176.600 -0.002 0.000 1.042 110 K CA 0.890 57.172 56.287 -0.008 0.000 0.958 110 K CB -0.080 32.416 32.500 -0.007 0.000 0.766 110 K HN 0.327 nan 8.250 nan 0.000 0.474 111 K N 0.968 121.367 120.400 -0.000 0.000 2.426 111 K HA 0.153 4.470 4.320 -0.005 0.000 0.193 111 K C 0.390 176.993 176.600 0.006 0.000 1.028 111 K CA 0.046 56.334 56.287 0.003 0.000 1.047 111 K CB 0.166 32.668 32.500 0.004 0.000 0.821 111 K HN 0.163 nan 8.250 nan 0.000 0.513 112 L N 2.409 123.635 121.223 0.004 0.000 2.404 112 L HA 0.062 4.399 4.340 -0.005 0.000 0.277 112 L C 1.203 178.078 176.870 0.008 0.000 1.184 112 L CA -0.075 54.770 54.840 0.008 0.000 1.013 112 L CB 0.150 42.213 42.059 0.007 0.000 1.318 112 L HN 0.133 nan 8.230 nan 0.000 0.435 113 E N 1.109 121.316 120.200 0.011 0.000 2.204 113 E HA -0.162 4.185 4.350 -0.005 0.000 0.195 113 E C 0.829 177.437 176.600 0.013 0.000 0.990 113 E CA 0.910 57.317 56.400 0.011 0.000 0.821 113 E CB 0.203 29.911 29.700 0.012 0.000 0.750 113 E HN 0.647 nan 8.360 nan 0.000 0.477 114 N N 0.521 119.231 118.700 0.017 0.000 2.236 114 N HA 0.024 4.760 4.740 -0.005 0.000 0.196 114 N C -0.015 175.503 175.510 0.014 0.000 1.114 114 N CA -0.098 52.965 53.050 0.020 0.000 0.859 114 N CB 0.391 38.896 38.487 0.030 0.000 0.982 114 N HN 0.060 nan 8.380 nan 0.000 0.493 115 L N 1.989 123.216 121.223 0.006 0.000 2.615 115 L HA -0.047 4.290 4.340 -0.005 0.000 0.271 115 L C 1.394 178.247 176.870 -0.027 0.000 1.183 115 L CA 0.740 55.572 54.840 -0.013 0.000 0.933 115 L CB 0.502 42.553 42.059 -0.015 0.000 1.199 115 L HN 0.014 nan 8.230 nan 0.000 0.487 116 K N 2.062 122.417 120.400 -0.075 0.000 2.287 116 K HA 0.178 4.495 4.320 -0.005 0.000 0.199 116 K C 0.114 176.670 176.600 -0.074 0.000 1.061 116 K CA 0.287 56.534 56.287 -0.067 0.000 0.976 116 K CB 0.427 32.867 32.500 -0.099 0.000 0.898 116 K HN 0.559 nan 8.250 nan 0.000 0.492 117 S N 0.520 116.095 115.700 -0.210 0.000 2.614 117 S HA 0.546 5.013 4.470 -0.005 0.000 0.288 117 S C -1.946 172.604 174.600 -0.083 0.000 1.137 117 S CA -0.896 57.213 58.200 -0.152 0.000 0.992 117 S CB 1.175 64.149 63.200 -0.378 0.000 1.026 117 S HN 0.179 nan 8.310 nan 0.000 0.486 118 L N 3.936 125.140 121.223 -0.032 0.000 2.408 118 L HA 0.762 5.099 4.340 -0.005 0.000 0.268 118 L C -1.711 175.134 176.870 -0.041 0.000 0.986 118 L CA -0.162 54.656 54.840 -0.037 0.000 0.820 118 L CB 2.139 44.147 42.059 -0.085 0.000 1.303 118 L HN 0.594 nan 8.230 nan 0.000 0.411 119 D N 4.864 125.254 120.400 -0.017 0.000 2.375 119 D HA 0.534 5.171 4.640 -0.005 0.000 0.247 119 D C -0.093 176.167 176.300 -0.067 0.000 1.061 119 D CA 0.135 54.089 54.000 -0.076 0.000 0.834 119 D CB 2.283 43.139 40.800 0.094 0.000 1.247 119 D HN 0.538 nan 8.370 nan 0.000 0.489 120 L N 1.795 122.913 121.223 -0.175 0.000 3.366 120 L HA 0.309 4.646 4.340 -0.005 0.000 0.304 120 L C -0.094 176.746 176.870 -0.050 0.000 1.292 120 L CA -0.424 54.379 54.840 -0.061 0.000 1.012 120 L CB 0.163 42.220 42.059 -0.003 0.000 1.414 120 L HN 0.233 nan 8.230 nan 0.000 0.603 121 F N 1.832 121.810 119.950 0.047 0.000 2.629 121 F HA -0.047 4.477 4.527 -0.005 0.000 0.377 121 F C 1.347 177.142 175.800 -0.009 0.000 1.101 121 F CA 0.635 58.650 58.000 0.025 0.000 1.301 121 F CB 0.270 39.296 39.000 0.043 0.000 1.062 121 F HN 0.309 nan 8.300 nan 0.000 0.583 122 N N -0.287 118.511 118.700 0.163 0.000 2.778 122 N HA -0.228 4.509 4.740 -0.005 0.000 0.249 122 N C -0.604 174.913 175.510 0.013 0.000 1.069 122 N CA 0.608 53.698 53.050 0.068 0.000 0.831 122 N CB -1.789 36.745 38.487 0.077 0.000 1.142 122 N HN 0.389 nan 8.380 nan 0.000 0.573 123 C N 1.137 120.426 119.300 -0.019 0.000 2.534 123 C HA 0.136 4.593 4.460 -0.005 0.000 0.385 123 C C 2.244 177.179 174.990 -0.091 0.000 1.264 123 C CA -0.669 58.322 59.018 -0.044 0.000 2.342 123 C CB 1.018 28.732 27.740 -0.043 0.000 2.564 123 C HN 0.299 nan 8.230 nan 0.000 0.603 124 E N 0.494 120.653 120.200 -0.067 0.000 2.118 124 E HA -0.175 4.171 4.350 -0.005 0.000 0.195 124 E C 2.008 178.541 176.600 -0.111 0.000 0.992 124 E CA 1.119 57.473 56.400 -0.075 0.000 0.804 124 E CB 0.014 29.688 29.700 -0.044 0.000 0.741 124 E HN 0.642 nan 8.360 nan 0.000 0.458 125 V N 1.180 121.029 119.914 -0.108 0.000 2.469 125 V HA -0.247 3.870 4.120 -0.005 0.000 0.251 125 V C 1.972 177.886 176.094 -0.301 0.000 1.064 125 V CA 2.217 64.455 62.300 -0.104 0.000 1.066 125 V CB -0.540 31.275 31.823 -0.013 0.000 0.667 125 V HN 0.291 nan 8.190 nan 0.000 0.461 126 T N 0.911 115.130 114.554 -0.558 0.000 2.918 126 T HA -0.140 4.207 4.350 -0.005 0.000 0.271 126 T C 1.452 175.814 174.700 -0.563 0.000 1.104 126 T CA 1.534 63.013 62.100 -1.035 0.000 1.114 126 T CB -0.444 68.048 68.868 -0.627 0.000 0.855 126 T HN 0.568 nan 8.240 nan 0.000 0.518 127 N N 0.597 119.133 118.700 -0.273 0.000 2.398 127 N HA 0.090 4.827 4.740 -0.005 0.000 0.188 127 N C -0.049 175.422 175.510 -0.064 0.000 1.122 127 N CA 0.017 52.989 53.050 -0.131 0.000 0.866 127 N CB -0.131 38.305 38.487 -0.084 0.000 0.970 127 N HN 0.269 nan 8.380 nan 0.000 0.462 128 L N 2.116 123.312 121.223 -0.044 0.000 2.455 128 L HA 0.045 4.382 4.340 -0.005 0.000 0.272 128 L C 0.260 177.175 176.870 0.074 0.000 1.174 128 L CA -0.142 54.721 54.840 0.038 0.000 0.869 128 L CB -0.161 41.952 42.059 0.091 0.000 1.130 128 L HN -0.023 nan 8.230 nan 0.000 0.474 129 N N 3.818 122.547 118.700 0.049 0.000 2.219 129 N HA -0.080 4.657 4.740 -0.005 0.000 0.263 129 N C -0.023 175.530 175.510 0.070 0.000 1.269 129 N CA 0.510 53.590 53.050 0.050 0.000 0.831 129 N CB -0.102 38.404 38.487 0.031 0.000 1.059 129 N HN 0.476 nan 8.380 nan 0.000 0.475 130 D N 0.366 120.809 120.400 0.071 0.000 2.708 130 D HA -0.284 4.353 4.640 -0.005 0.000 0.236 130 D C 0.694 177.044 176.300 0.084 0.000 1.146 130 D CA 0.413 54.450 54.000 0.062 0.000 0.662 130 D CB -1.419 39.402 40.800 0.036 0.000 1.059 130 D HN 0.696 nan 8.370 nan 0.000 0.428 131 Y N 0.817 121.113 120.300 -0.007 0.000 2.128 131 Y HA -0.214 4.334 4.550 -0.003 0.000 0.284 131 Y C 2.254 178.141 175.900 -0.022 0.000 1.154 131 Y CA 2.114 60.201 58.100 -0.022 0.000 1.149 131 Y CB -0.100 38.340 38.460 -0.032 0.000 0.976 131 Y HN 0.067 nan 8.280 nan 0.000 0.505 132 R N 0.229 120.501 120.500 -0.380 0.000 2.073 132 R HA -0.178 4.159 4.340 -0.005 0.000 0.234 132 R C 2.391 178.652 176.300 -0.065 0.000 1.134 132 R CA 1.649 57.519 56.100 -0.384 0.000 0.952 132 R CB -0.507 29.738 30.300 -0.091 0.000 0.850 132 R HN 0.536 nan 8.270 nan 0.000 0.433 133 E N 0.775 120.978 120.200 0.005 0.000 2.077 133 E HA -0.194 4.153 4.350 -0.005 0.000 0.193 133 E C 1.580 178.196 176.600 0.027 0.000 0.989 133 E CA 1.118 57.550 56.400 0.054 0.000 0.800 133 E CB 0.077 29.791 29.700 0.022 0.000 0.746 133 E HN 0.272 nan 8.360 nan 0.000 0.452 134 N N 0.307 118.993 118.700 -0.024 0.000 2.084 134 N HA -0.149 4.587 4.740 -0.005 0.000 0.190 134 N C 2.005 177.471 175.510 -0.073 0.000 1.030 134 N CA 1.333 54.366 53.050 -0.028 0.000 0.849 134 N CB -0.418 38.067 38.487 -0.004 0.000 1.012 134 N HN 0.076 nan 8.380 nan 0.000 0.423 135 V N 0.881 120.679 119.914 -0.193 0.000 2.343 135 V HA -0.186 3.931 4.120 -0.005 0.000 0.247 135 V C 1.941 177.869 176.094 -0.278 0.000 1.051 135 V CA 1.388 63.514 62.300 -0.289 0.000 1.036 135 V CB -0.733 30.782 31.823 -0.515 0.000 0.654 135 V HN 0.149 nan 8.190 nan 0.000 0.451 136 F N 0.198 120.061 119.950 -0.145 0.000 2.234 136 F HA -0.123 4.402 4.527 -0.003 0.000 0.299 136 F C 2.415 178.168 175.800 -0.079 0.000 1.087 136 F CA 1.425 59.358 58.000 -0.111 0.000 1.340 136 F CB -0.295 38.633 39.000 -0.119 0.000 1.031 136 F HN 0.031 nan 8.300 nan 0.000 0.500 137 K N -0.039 120.417 120.400 0.094 0.000 2.057 137 K HA -0.200 4.117 4.320 -0.005 0.000 0.207 137 K C 1.972 178.582 176.600 0.017 0.000 1.049 137 K CA 1.347 57.659 56.287 0.043 0.000 0.931 137 K CB -0.477 32.035 32.500 0.021 0.000 0.714 137 K HN 0.187 nan 8.250 nan 0.000 0.440 138 L N 0.678 121.896 121.223 -0.009 0.000 2.072 138 L HA -0.025 4.312 4.340 -0.005 0.000 0.205 138 L C 0.582 177.439 176.870 -0.021 0.000 1.079 138 L CA 1.557 56.384 54.840 -0.021 0.000 0.752 138 L CB 0.163 42.197 42.059 -0.041 0.000 0.906 138 L HN 0.022 nan 8.230 nan 0.000 0.436 139 L N 1.517 122.721 121.223 -0.032 0.000 2.502 139 L HA 0.324 4.660 4.340 -0.005 0.000 0.247 139 L C -1.687 175.196 176.870 0.021 0.000 1.180 139 L CA -1.112 53.712 54.840 -0.027 0.000 0.956 139 L CB 0.819 42.833 42.059 -0.075 0.000 1.282 139 L HN 0.005 nan 8.230 nan 0.000 0.470 140 P HA -0.152 nan 4.420 nan 0.000 0.237 140 P C 1.053 178.384 177.300 0.052 0.000 1.178 140 P CA 0.694 63.828 63.100 0.057 0.000 0.766 140 P CB 0.275 31.992 31.700 0.029 0.000 0.876 141 Q N -0.374 119.448 119.800 0.037 0.000 2.389 141 Q HA 0.021 4.358 4.340 -0.005 0.000 0.204 141 Q C 0.752 176.779 176.000 0.045 0.000 0.944 141 Q CA 0.289 56.110 55.803 0.030 0.000 0.908 141 Q CB -0.693 28.054 28.738 0.016 0.000 1.002 141 Q HN 0.299 nan 8.270 nan 0.000 0.493 142 L N 2.276 123.540 121.223 0.069 0.000 2.416 142 L HA 0.049 4.386 4.340 -0.005 0.000 0.272 142 L C 0.808 177.792 176.870 0.190 0.000 1.161 142 L CA 0.202 55.099 54.840 0.095 0.000 0.845 142 L CB 1.045 43.116 42.059 0.019 0.000 1.119 142 L HN 0.154 nan 8.230 nan 0.000 0.464 143 T N 1.441 116.074 114.554 0.133 0.000 3.045 143 T HA 0.085 4.432 4.350 -0.005 0.000 0.239 143 T C -0.236 174.432 174.700 -0.053 0.000 1.008 143 T CA 0.580 62.695 62.100 0.025 0.000 1.143 143 T CB 0.030 68.908 68.868 0.016 0.000 0.894 143 T HN 0.237 nan 8.240 nan 0.000 0.451 144 Y N 0.825 121.208 120.300 0.138 0.000 2.377 144 Y HA 0.673 5.220 4.550 -0.004 0.000 0.339 144 Y C -0.596 175.341 175.900 0.061 0.000 1.011 144 Y CA -1.540 56.640 58.100 0.133 0.000 1.093 144 Y CB 1.468 39.959 38.460 0.051 0.000 1.201 144 Y HN 0.021 nan 8.280 nan 0.000 0.455 145 L N 3.916 125.267 121.223 0.213 0.000 2.438 145 L HA 0.494 4.831 4.340 -0.005 0.000 0.270 145 L C -0.687 176.216 176.870 0.055 0.000 0.972 145 L CA -0.520 54.307 54.840 -0.020 0.000 0.831 145 L CB 1.452 43.296 42.059 -0.359 0.000 1.273 145 L HN 0.725 nan 8.230 nan 0.000 0.405 146 D N 4.354 124.703 120.400 -0.085 0.000 2.737 146 D HA -0.199 4.438 4.640 -0.005 0.000 0.233 146 D C 1.078 177.536 176.300 0.263 0.000 1.155 146 D CA 1.711 55.537 54.000 -0.290 0.000 0.667 146 D CB -1.156 39.313 40.800 -0.552 0.000 1.060 146 D HN 1.324 nan 8.370 nan 0.000 0.427 147 G N -1.668 107.318 108.800 0.310 0.000 2.195 147 G HA2 -0.339 3.618 3.960 -0.005 0.000 0.246 147 G HA3 -0.339 3.618 3.960 -0.005 0.000 0.246 147 G C 0.001 175.058 174.900 0.262 0.000 0.984 147 G CA 0.226 45.499 45.100 0.289 0.000 0.633 147 G HN 0.458 nan 8.290 nan 0.000 0.525 148 Y N 0.567 121.078 120.300 0.352 0.000 2.393 148 Y HA 0.636 5.182 4.550 -0.006 0.000 0.341 148 Y C 0.348 176.321 175.900 0.122 0.000 0.988 148 Y CA -0.317 57.955 58.100 0.287 0.000 1.078 148 Y CB 2.331 40.893 38.460 0.170 0.000 1.203 148 Y HN 0.228 nan 8.280 nan 0.000 0.453 149 D N 0.000 120.445 120.400 0.075 0.000 6.856 149 D HA 0.000 4.637 4.640 -0.005 0.000 0.175 149 D CA 0.000 53.883 54.000 -0.195 0.000 0.868 149 D CB 0.000 40.547 40.800 -0.422 0.000 0.688 149 D HN 0.000 nan 8.370 nan 0.000 0.683