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 2rh7_1_D DATA FIRST_RESID 7 DATA SEQUENCE GLKEVMPTKI NLEGLVGDHA FSMEGVGEGN ILEGTQEVKI SVTKGAPLPF DATA SEQUENCE AFDIVSVAFX XXNRAYTGYP EEISDYFLQS FPEGFTYERN IRYQDGGTAI DATA SEQUENCE VKSDISLEXG KFIVNVDFKA KDLRRMGPVM QQDIVGMQPS YESMYTNVTS DATA SEQUENCE VIGECIIAFK LQTGKHFTYH MRTVYKSKKP VETMPLYHFI QHRLVKTNVX DATA SEQUENCE XXXXYVVQHE TAIAAHSTIK 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 7 G HA2 0.000 nan 3.960 nan 0.000 0.244 7 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 7 G C 0.000 174.836 174.900 -0.106 0.000 0.946 7 G CA 0.000 45.077 45.100 -0.038 0.000 0.502 8 L N -0.027 121.127 121.223 -0.114 0.000 2.323 8 L HA 0.742 5.082 4.340 0.000 0.000 0.265 8 L C -0.049 176.745 176.870 -0.127 0.000 1.012 8 L CA -1.046 53.681 54.840 -0.187 0.000 0.820 8 L CB 2.784 44.721 42.059 -0.202 0.000 1.334 8 L HN 0.090 nan 8.230 nan 0.000 0.427 9 K N 0.289 120.604 120.400 -0.142 0.000 2.385 9 K HA 0.225 4.545 4.320 0.000 0.000 0.248 9 K C 0.485 177.055 176.600 -0.050 0.000 0.955 9 K CA -0.595 55.644 56.287 -0.079 0.000 0.816 9 K CB 2.269 34.724 32.500 -0.075 0.000 1.250 9 K HN 0.640 nan 8.250 nan 0.000 0.434 10 E N 0.743 120.934 120.200 -0.014 0.000 2.048 10 E HA -0.146 4.204 4.350 0.000 0.000 0.202 10 E C -0.293 176.333 176.600 0.044 0.000 1.021 10 E CA 1.280 57.690 56.400 0.017 0.000 0.825 10 E CB 0.197 29.912 29.700 0.024 0.000 0.756 10 E HN 0.236 nan 8.360 nan 0.000 0.454 11 V N 2.538 122.477 119.914 0.042 0.000 2.385 11 V HA 0.161 4.281 4.120 0.000 0.000 0.269 11 V C 0.042 176.170 176.094 0.057 0.000 1.043 11 V CA 0.011 62.356 62.300 0.076 0.000 0.906 11 V CB 1.295 33.154 31.823 0.060 0.000 0.995 11 V HN 0.282 nan 8.190 nan 0.000 0.467 12 M N 7.622 127.304 119.600 0.135 0.000 2.253 12 M HA 0.487 4.967 4.480 0.000 0.000 0.314 12 M C -2.810 173.606 176.300 0.193 0.000 1.019 12 M CA -2.299 53.036 55.300 0.058 0.000 0.932 12 M CB 2.121 34.685 32.600 -0.060 0.000 1.606 12 M HN 0.273 nan 8.290 nan 0.000 0.430 13 P HA 0.417 nan 4.420 nan 0.000 0.277 13 P C -0.649 176.756 177.300 0.175 0.000 1.240 13 P CA -0.125 63.038 63.100 0.105 0.000 0.798 13 P CB 0.692 32.410 31.700 0.030 0.000 0.979 14 T N -1.206 113.477 114.554 0.215 0.000 2.903 14 T HA 0.640 4.990 4.350 0.000 0.000 0.299 14 T C -0.976 173.834 174.700 0.182 0.000 1.093 14 T CA -0.986 61.277 62.100 0.272 0.000 1.002 14 T CB 1.462 70.577 68.868 0.411 0.000 1.127 14 T HN 0.071 nan 8.240 nan 0.000 0.488 15 K N 2.120 122.628 120.400 0.179 0.000 2.463 15 K HA 0.581 4.901 4.320 0.000 0.000 0.255 15 K C -1.151 175.550 176.600 0.169 0.000 0.942 15 K CA -0.478 55.897 56.287 0.148 0.000 0.814 15 K CB 2.142 34.704 32.500 0.105 0.000 1.122 15 K HN 0.709 nan 8.250 nan 0.000 0.425 16 I N 2.490 123.182 120.570 0.203 0.000 2.436 16 I HA 0.277 4.447 4.170 0.000 0.000 0.289 16 I C -0.339 175.915 176.117 0.228 0.000 1.010 16 I CA -0.675 60.755 61.300 0.215 0.000 1.098 16 I CB 1.574 39.766 38.000 0.319 0.000 1.266 16 I HN 0.272 nan 8.210 nan 0.000 0.434 17 N N 7.352 126.122 118.700 0.117 0.000 2.407 17 N HA 0.494 5.234 4.740 0.000 0.000 0.277 17 N C -1.267 174.245 175.510 0.002 0.000 0.995 17 N CA -0.474 52.635 53.050 0.099 0.000 0.903 17 N CB 2.987 41.512 38.487 0.062 0.000 1.218 17 N HN 0.479 nan 8.380 nan 0.000 0.487 18 L N 1.791 123.019 121.223 0.008 0.000 2.325 18 L HA 0.401 4.741 4.340 0.000 0.000 0.281 18 L C -0.504 176.308 176.870 -0.096 0.000 1.004 18 L CA -0.555 54.209 54.840 -0.127 0.000 0.823 18 L CB 0.996 42.867 42.059 -0.313 0.000 1.236 18 L HN 0.276 nan 8.230 nan 0.000 0.415 19 E N 3.794 123.914 120.200 -0.133 0.000 2.191 19 E HA 0.700 5.050 4.350 0.000 0.000 0.278 19 E C -0.343 176.090 176.600 -0.279 0.000 0.972 19 E CA -0.451 55.844 56.400 -0.175 0.000 0.804 19 E CB 2.104 31.739 29.700 -0.108 0.000 1.110 19 E HN 0.811 nan 8.360 nan 0.000 0.394 20 G N 1.161 109.649 108.800 -0.520 0.000 2.684 20 G HA2 0.600 4.560 3.960 0.000 0.000 0.290 20 G HA3 0.600 4.560 3.960 0.000 0.000 0.290 20 G C -1.649 172.987 174.900 -0.440 0.000 1.425 20 G CA -0.509 44.211 45.100 -0.633 0.000 0.822 20 G HN 0.319 nan 8.290 nan 0.000 0.482 21 L N 1.025 122.277 121.223 0.047 0.000 2.580 21 L HA 0.571 4.912 4.340 0.000 0.000 0.266 21 L C -1.480 175.602 176.870 0.353 0.000 0.955 21 L CA -0.641 54.367 54.840 0.280 0.000 0.886 21 L CB 1.684 43.810 42.059 0.111 0.000 1.263 21 L HN 0.381 nan 8.230 nan 0.000 0.406 22 V N 5.364 125.518 119.914 0.400 0.000 2.350 22 V HA 0.705 4.825 4.120 0.000 0.000 0.285 22 V C 0.956 177.122 176.094 0.120 0.000 1.014 22 V CA 0.662 63.029 62.300 0.111 0.000 0.831 22 V CB 0.889 32.503 31.823 -0.348 0.000 1.000 22 V HN 1.109 nan 8.190 nan 0.000 0.433 23 G N 5.474 114.319 108.800 0.075 0.000 2.596 23 G HA2 -0.297 3.663 3.960 0.000 0.000 0.304 23 G HA3 -0.297 3.663 3.960 0.000 0.000 0.304 23 G C 0.385 175.350 174.900 0.108 0.000 1.189 23 G CA 0.743 45.890 45.100 0.078 0.000 0.986 23 G HN 0.630 nan 8.290 nan 0.000 0.548 24 D N 0.652 121.127 120.400 0.125 0.000 2.369 24 D HA 0.227 4.867 4.640 0.000 0.000 0.211 24 D C 0.663 177.055 176.300 0.154 0.000 1.077 24 D CA 0.229 54.297 54.000 0.113 0.000 0.842 24 D CB 0.063 40.910 40.800 0.077 0.000 0.947 24 D HN 0.527 nan 8.370 nan 0.000 0.509 25 H N 0.743 119.907 119.070 0.157 0.000 2.782 25 H HA 0.501 5.057 4.556 0.000 0.000 0.285 25 H C -0.321 175.222 175.328 0.360 0.000 1.093 25 H CA -0.447 55.733 56.048 0.220 0.000 1.410 25 H CB 0.489 30.389 29.762 0.230 0.000 1.439 25 H HN -0.054 nan 8.280 nan 0.000 0.469 26 A N 5.459 128.358 122.820 0.131 0.000 2.310 26 A HA 0.566 4.886 4.320 0.000 0.000 0.299 26 A C -0.999 176.851 177.584 0.443 0.000 1.147 26 A CA -0.381 51.807 52.037 0.252 0.000 0.818 26 A CB -0.062 18.980 19.000 0.069 0.000 1.096 26 A HN 0.756 nan 8.150 nan 0.000 0.495 27 F N -0.837 119.225 119.950 0.187 0.000 2.719 27 F HA 0.745 5.272 4.527 0.000 0.000 0.309 27 F C -0.517 175.385 175.800 0.171 0.000 1.138 27 F CA -0.735 57.390 58.000 0.208 0.000 0.943 27 F CB 1.123 40.323 39.000 0.334 0.000 1.304 27 F HN 0.372 nan 8.300 nan 0.000 0.445 28 S N 2.213 118.031 115.700 0.197 0.000 2.542 28 S HA 0.846 5.316 4.470 0.000 0.000 0.293 28 S C -0.908 173.843 174.600 0.251 0.000 1.089 28 S CA -0.841 57.420 58.200 0.101 0.000 0.961 28 S CB 1.932 65.181 63.200 0.082 0.000 1.062 28 S HN 0.672 nan 8.310 nan 0.000 0.483 29 M N 1.653 121.416 119.600 0.271 0.000 2.575 29 M HA 0.514 4.994 4.480 0.000 0.000 0.284 29 M C -1.142 175.402 176.300 0.406 0.000 1.253 29 M CA -0.537 55.008 55.300 0.408 0.000 0.861 29 M CB 2.601 35.612 32.600 0.685 0.000 1.733 29 M HN 0.519 nan 8.290 nan 0.000 0.462 30 E N 0.035 120.429 120.200 0.324 0.000 2.266 30 E HA 0.698 5.048 4.350 0.000 0.000 0.268 30 E C -1.010 175.686 176.600 0.160 0.000 0.879 30 E CA -0.664 55.900 56.400 0.272 0.000 0.762 30 E CB 2.865 32.656 29.700 0.151 0.000 1.199 30 E HN 0.860 nan 8.360 nan 0.000 0.422 31 G N 0.781 109.727 108.800 0.243 0.000 2.590 31 G HA2 0.502 4.462 3.960 0.000 0.000 0.310 31 G HA3 0.502 4.462 3.960 0.000 0.000 0.310 31 G C -1.520 173.450 174.900 0.117 0.000 1.347 31 G CA -0.400 44.764 45.100 0.106 0.000 0.963 31 G HN 0.285 nan 8.290 nan 0.000 0.494 32 V N 2.320 122.262 119.914 0.047 0.000 2.531 32 V HA 0.996 5.116 4.120 0.000 0.000 0.301 32 V C 0.200 176.312 176.094 0.030 0.000 1.034 32 V CA 0.682 63.011 62.300 0.048 0.000 0.865 32 V CB 1.350 33.186 31.823 0.021 0.000 0.995 32 V HN 1.465 nan 8.190 nan 0.000 0.424 33 G N 5.166 113.996 108.800 0.049 0.000 2.570 33 G HA2 0.704 4.664 3.960 0.000 0.000 0.310 33 G HA3 0.704 4.664 3.960 0.000 0.000 0.310 33 G C -1.332 173.594 174.900 0.043 0.000 1.266 33 G CA 0.016 45.129 45.100 0.022 0.000 0.825 33 G HN 1.184 nan 8.290 nan 0.000 0.483 34 E N -1.761 118.441 120.200 0.003 0.000 2.401 34 E HA 0.648 4.998 4.350 0.000 0.000 0.280 34 E C -0.607 175.968 176.600 -0.041 0.000 1.039 34 E CA -0.833 55.601 56.400 0.056 0.000 0.814 34 E CB 1.660 31.404 29.700 0.073 0.000 1.275 34 E HN 1.515 nan 8.360 nan 0.000 0.448 35 G N 0.444 109.323 108.800 0.131 0.000 2.660 35 G HA2 0.375 4.335 3.960 0.000 0.000 0.290 35 G HA3 0.375 4.335 3.960 0.000 0.000 0.290 35 G C -1.791 173.350 174.900 0.402 0.000 1.432 35 G CA -1.042 44.129 45.100 0.118 0.000 0.807 35 G HN 0.519 nan 8.290 nan 0.000 0.485 36 N N -0.086 118.784 118.700 0.283 0.000 2.426 36 N HA 0.302 5.042 4.740 0.000 0.000 0.257 36 N C 1.745 177.407 175.510 0.253 0.000 1.002 36 N CA -0.642 52.541 53.050 0.222 0.000 0.942 36 N CB 0.821 39.389 38.487 0.136 0.000 1.112 36 N HN 0.509 nan 8.380 nan 0.000 0.499 37 I N 0.770 121.442 120.570 0.170 0.000 3.111 37 I HA -0.019 4.151 4.170 0.000 0.000 0.272 37 I C 0.288 176.459 176.117 0.091 0.000 1.268 37 I CA 0.586 61.934 61.300 0.080 0.000 1.467 37 I CB 0.043 38.037 38.000 -0.011 0.000 1.087 37 I HN 0.404 nan 8.210 nan 0.000 0.467 38 L N 0.789 122.066 121.223 0.091 0.000 2.253 38 L HA 0.121 4.461 4.340 0.000 0.000 0.205 38 L C 2.524 179.444 176.870 0.083 0.000 1.078 38 L CA 1.351 56.240 54.840 0.081 0.000 0.805 38 L CB -0.902 41.194 42.059 0.062 0.000 0.963 38 L HN 0.173 nan 8.230 nan 0.000 0.459 39 E N -0.243 120.009 120.200 0.088 0.000 2.230 39 E HA 0.115 4.465 4.350 0.000 0.000 0.192 39 E C 1.291 177.937 176.600 0.076 0.000 0.987 39 E CA 0.855 57.301 56.400 0.076 0.000 0.841 39 E CB 0.046 29.793 29.700 0.078 0.000 0.783 39 E HN 0.395 nan 8.360 nan 0.000 0.481 40 G N 2.238 111.103 108.800 0.108 0.000 2.165 40 G HA2 -0.226 3.734 3.960 0.000 0.000 0.226 40 G HA3 -0.226 3.734 3.960 0.000 0.000 0.226 40 G C 0.313 175.264 174.900 0.085 0.000 1.035 40 G CA 0.560 45.721 45.100 0.102 0.000 0.744 40 G HN 0.333 nan 8.290 nan 0.000 0.501 41 T N -2.427 112.182 114.554 0.091 0.000 2.885 41 T HA 0.800 5.150 4.350 0.000 0.000 0.285 41 T C -0.471 174.134 174.700 -0.158 0.000 1.019 41 T CA 0.174 62.250 62.100 -0.040 0.000 1.010 41 T CB 2.461 71.348 68.868 0.033 0.000 1.022 41 T HN 1.317 nan 8.240 nan 0.000 0.466 42 Q N 0.797 120.329 119.800 -0.448 0.000 2.511 42 Q HA 0.658 4.998 4.340 0.000 0.000 0.289 42 Q C -1.803 173.880 176.000 -0.529 0.000 1.021 42 Q CA -1.119 54.346 55.803 -0.562 0.000 0.785 42 Q CB 2.197 30.382 28.738 -0.922 0.000 1.472 42 Q HN 0.904 nan 8.270 nan 0.000 0.411 43 E N 0.226 120.242 120.200 -0.308 0.000 2.304 43 E HA 0.645 4.995 4.350 0.000 0.000 0.277 43 E C -1.775 174.777 176.600 -0.079 0.000 0.898 43 E CA -1.025 55.290 56.400 -0.142 0.000 0.764 43 E CB 2.637 32.343 29.700 0.010 0.000 1.216 43 E HN 0.399 nan 8.360 nan 0.000 0.419 44 V N 2.567 122.461 119.914 -0.032 0.000 2.656 44 V HA 0.469 4.589 4.120 0.000 0.000 0.307 44 V C -1.115 174.962 176.094 -0.028 0.000 1.051 44 V CA -0.776 61.517 62.300 -0.012 0.000 0.893 44 V CB 1.895 33.738 31.823 0.033 0.000 0.999 44 V HN 0.773 nan 8.190 nan 0.000 0.426 45 K N 6.463 126.836 120.400 -0.045 0.000 2.234 45 K HA 0.614 4.934 4.320 0.000 0.000 0.277 45 K C -1.242 175.286 176.600 -0.119 0.000 1.038 45 K CA -0.442 55.797 56.287 -0.078 0.000 0.888 45 K CB 0.929 33.382 32.500 -0.079 0.000 1.091 45 K HN 0.704 nan 8.250 nan 0.000 0.467 46 I N 3.516 123.993 120.570 -0.154 0.000 2.465 46 I HA 0.207 4.377 4.170 0.000 0.000 0.291 46 I C -0.520 175.562 176.117 -0.058 0.000 1.014 46 I CA -0.522 60.634 61.300 -0.241 0.000 1.093 46 I CB 2.100 39.859 38.000 -0.403 0.000 1.267 46 I HN 0.705 nan 8.210 nan 0.000 0.431 47 S N 4.899 120.609 115.700 0.017 0.000 2.570 47 S HA 0.696 5.166 4.470 0.000 0.000 0.286 47 S C -0.886 173.831 174.600 0.195 0.000 1.099 47 S CA -0.794 57.541 58.200 0.225 0.000 0.913 47 S CB 2.090 65.438 63.200 0.247 0.000 1.085 47 S HN 0.223 nan 8.310 nan 0.000 0.480 48 V N 3.053 123.082 119.914 0.192 0.000 2.348 48 V HA 0.328 4.448 4.120 0.000 0.000 0.270 48 V C 1.596 177.790 176.094 0.168 0.000 1.037 48 V CA 0.130 62.541 62.300 0.185 0.000 0.872 48 V CB 0.252 32.141 31.823 0.109 0.000 1.002 48 V HN 1.191 nan 8.190 nan 0.000 0.464 49 T N 1.916 116.578 114.554 0.180 0.000 2.976 49 T HA 0.175 4.525 4.350 0.000 0.000 0.257 49 T C 0.609 175.383 174.700 0.123 0.000 1.051 49 T CA 0.382 62.565 62.100 0.139 0.000 1.141 49 T CB 0.184 69.127 68.868 0.124 0.000 0.881 49 T HN 0.507 nan 8.240 nan 0.000 0.461 50 K N 0.245 120.737 120.400 0.153 0.000 2.443 50 K HA 0.567 4.887 4.320 0.000 0.000 0.252 50 K C 0.195 176.922 176.600 0.211 0.000 0.933 50 K CA -0.518 55.854 56.287 0.141 0.000 0.792 50 K CB 1.997 34.563 32.500 0.110 0.000 1.185 50 K HN 0.213 nan 8.250 nan 0.000 0.425 51 G N 0.861 109.763 108.800 0.171 0.000 2.163 51 G HA2 -0.218 3.742 3.960 0.000 0.000 0.213 51 G HA3 -0.218 3.742 3.960 0.000 0.000 0.213 51 G C 0.124 175.172 174.900 0.247 0.000 0.991 51 G CA -0.177 45.068 45.100 0.241 0.000 0.653 51 G HN 0.801 nan 8.290 nan 0.000 0.518 52 A N 0.768 123.657 122.820 0.115 0.000 2.462 52 A HA 0.631 4.951 4.320 0.000 0.000 0.243 52 A C -1.033 176.561 177.584 0.015 0.000 1.076 52 A CA -0.120 51.927 52.037 0.016 0.000 0.773 52 A CB -0.050 18.936 19.000 -0.025 0.000 1.010 52 A HN 0.323 nan 8.150 nan 0.000 0.493 53 P HA 0.463 nan 4.420 nan 0.000 0.288 53 P C -0.946 176.194 177.300 -0.267 0.000 1.267 53 P CA -0.770 62.241 63.100 -0.148 0.000 0.815 53 P CB 0.532 32.140 31.700 -0.153 0.000 0.989 54 L N 5.064 126.011 121.223 -0.459 0.000 2.513 54 L HA 0.135 4.475 4.340 0.000 0.000 0.272 54 L C -1.435 174.935 176.870 -0.834 0.000 1.187 54 L CA -0.897 53.381 54.840 -0.937 0.000 0.895 54 L CB -0.406 40.891 42.059 -1.270 0.000 1.147 54 L HN 0.378 nan 8.230 nan 0.000 0.483 55 P HA 0.128 nan 4.420 nan 0.000 0.256 55 P C -0.948 176.185 177.300 -0.279 0.000 1.384 55 P CA 0.120 62.965 63.100 -0.425 0.000 0.879 55 P CB -0.167 31.367 31.700 -0.277 0.000 1.403 56 F N -2.679 117.082 119.950 -0.314 0.000 2.613 56 F HA 0.819 5.346 4.527 0.000 0.000 0.314 56 F C -0.408 175.248 175.800 -0.240 0.000 1.075 56 F CA -2.648 55.192 58.000 -0.268 0.000 0.945 56 F CB 0.488 39.325 39.000 -0.272 0.000 1.310 56 F HN -0.255 nan 8.300 nan 0.000 0.467 57 A N 2.103 124.924 122.820 0.001 0.000 2.522 57 A HA 0.184 4.504 4.320 0.000 0.000 0.256 57 A C 0.810 178.420 177.584 0.043 0.000 1.086 57 A CA -0.140 51.857 52.037 -0.066 0.000 0.763 57 A CB -0.743 18.139 19.000 -0.195 0.000 1.024 57 A HN 1.040 nan 8.150 nan 0.000 0.502 58 F N 2.828 122.708 119.950 -0.116 0.000 2.147 58 F HA -0.299 4.228 4.527 0.000 0.000 0.301 58 F C 1.344 177.174 175.800 0.050 0.000 1.084 58 F CA 2.673 60.648 58.000 -0.042 0.000 1.268 58 F CB -0.307 38.648 39.000 -0.076 0.000 1.009 58 F HN 0.706 nan 8.300 nan 0.000 0.486 59 D N 0.945 121.256 120.400 -0.148 0.000 2.265 59 D HA -0.215 4.425 4.640 0.000 0.000 0.208 59 D C 2.276 178.562 176.300 -0.024 0.000 0.977 59 D CA 1.781 55.688 54.000 -0.156 0.000 0.871 59 D CB -0.630 40.145 40.800 -0.041 0.000 0.925 59 D HN 0.666 nan 8.370 nan 0.000 0.485 60 I N -1.208 119.341 120.570 -0.034 0.000 2.614 60 I HA -0.142 4.028 4.170 0.000 0.000 0.258 60 I C 1.799 177.941 176.117 0.042 0.000 1.189 60 I CA 0.805 62.236 61.300 0.219 0.000 1.462 60 I CB -0.268 37.825 38.000 0.155 0.000 1.092 60 I HN 0.040 nan 8.210 nan 0.000 0.442 61 V N -2.514 117.234 119.914 -0.277 0.000 3.647 61 V HA 0.184 4.304 4.120 0.000 0.000 0.279 61 V C 2.105 178.146 176.094 -0.089 0.000 1.314 61 V CA 0.769 62.849 62.300 -0.366 0.000 1.125 61 V CB -0.187 31.424 31.823 -0.353 0.000 0.907 61 V HN 0.327 nan 8.190 nan 0.000 0.434 62 S N 1.361 116.979 115.700 -0.137 0.000 2.374 62 S HA -0.164 4.306 4.470 0.000 0.000 0.227 62 S C 1.797 176.503 174.600 0.177 0.000 1.037 62 S CA 2.020 60.244 58.200 0.040 0.000 1.024 62 S CB -0.313 62.947 63.200 0.101 0.000 0.861 62 S HN 0.585 nan 8.310 nan 0.000 0.456 63 V N 1.350 121.373 119.914 0.182 0.000 2.970 63 V HA -0.023 4.097 4.120 0.000 0.000 0.260 63 V C 2.291 178.495 176.094 0.182 0.000 1.100 63 V CA 1.205 63.607 62.300 0.169 0.000 1.122 63 V CB -1.000 30.923 31.823 0.167 0.000 0.721 63 V HN 0.512 nan 8.190 nan 0.000 0.483 64 A N -0.639 122.279 122.820 0.163 0.000 1.930 64 A HA 0.118 4.438 4.320 0.000 0.000 0.215 64 A C 1.105 178.673 177.584 -0.026 0.000 1.176 64 A CA 0.654 52.747 52.037 0.093 0.000 0.632 64 A CB -0.299 18.690 19.000 -0.019 0.000 0.819 64 A HN 0.407 nan 8.150 nan 0.000 0.445 70 R N 2.245 122.772 120.500 0.044 0.000 2.357 70 R HA 0.263 4.603 4.340 0.000 0.000 0.202 70 R C 1.556 177.644 176.300 -0.353 0.000 1.047 70 R CA 1.285 57.108 56.100 -0.462 0.000 1.034 70 R CB -0.505 28.872 30.300 -1.538 0.000 0.875 70 R HN 0.595 nan 8.270 nan 0.000 0.473 71 A N -0.724 122.028 122.820 -0.114 0.000 2.019 71 A HA -0.146 4.174 4.320 0.000 0.000 0.219 71 A C 0.377 177.812 177.584 -0.249 0.000 1.164 71 A CA 0.830 52.768 52.037 -0.165 0.000 0.644 71 A CB -0.424 18.257 19.000 -0.532 0.000 0.805 71 A HN 0.371 nan 8.150 nan 0.000 0.449 72 Y N 1.697 121.961 120.300 -0.060 0.000 2.636 72 Y HA 0.349 4.899 4.550 0.000 0.000 0.334 72 Y C 0.412 176.311 175.900 -0.003 0.000 1.286 72 Y CA 0.375 58.473 58.100 -0.004 0.000 1.688 72 Y CB -0.021 38.436 38.460 -0.006 0.000 1.662 72 Y HN 0.232 nan 8.280 nan 0.000 0.465 73 T N -1.783 112.853 114.554 0.137 0.000 3.071 73 T HA 0.516 4.866 4.350 0.000 0.000 0.311 73 T C 0.061 174.845 174.700 0.139 0.000 1.042 73 T CA -1.026 61.138 62.100 0.108 0.000 1.028 73 T CB 1.349 70.318 68.868 0.167 0.000 1.068 73 T HN 0.558 nan 8.240 nan 0.000 0.451 74 G N 1.849 110.666 108.800 0.030 0.000 2.356 74 G HA2 0.456 4.416 3.960 0.000 0.000 0.273 74 G HA3 0.456 4.416 3.960 0.000 0.000 0.273 74 G C -1.185 173.682 174.900 -0.055 0.000 1.213 74 G CA -0.227 44.887 45.100 0.024 0.000 0.955 74 G HN 0.706 nan 8.290 nan 0.000 0.454 75 Y N 3.610 123.909 120.300 -0.000 0.000 2.326 75 Y HA 0.340 4.890 4.550 0.000 0.000 0.331 75 Y C -1.516 174.369 175.900 -0.025 0.000 0.962 75 Y CA -1.701 56.383 58.100 -0.026 0.000 1.167 75 Y CB 2.245 40.690 38.460 -0.026 0.000 1.148 75 Y HN 0.464 nan 8.280 nan 0.000 0.463 76 P HA 0.037 nan 4.420 nan 0.000 0.271 76 P C -0.165 177.187 177.300 0.087 0.000 1.233 76 P CA -0.003 63.133 63.100 0.060 0.000 0.789 76 P CB 1.244 32.961 31.700 0.028 0.000 0.951 77 E N 0.270 120.508 120.200 0.063 0.000 2.338 77 E HA -0.150 4.200 4.350 0.000 0.000 0.197 77 E C 1.098 177.727 176.600 0.049 0.000 1.007 77 E CA 1.124 57.555 56.400 0.051 0.000 0.849 77 E CB -0.251 29.472 29.700 0.038 0.000 0.774 77 E HN 0.487 nan 8.360 nan 0.000 0.506 78 E N -0.247 119.989 120.200 0.060 0.000 2.489 78 E HA 0.151 4.501 4.350 0.000 0.000 0.193 78 E C -0.130 176.523 176.600 0.087 0.000 1.057 78 E CA 0.214 56.658 56.400 0.073 0.000 0.866 78 E CB 0.292 30.046 29.700 0.091 0.000 0.916 78 E HN 0.239 nan 8.360 nan 0.000 0.500 79 I N 0.284 120.885 120.570 0.051 0.000 2.465 79 I HA 0.217 4.387 4.170 0.000 0.000 0.291 79 I C -0.160 175.957 176.117 -0.001 0.000 1.014 79 I CA -0.866 60.427 61.300 -0.011 0.000 1.093 79 I CB 2.103 39.977 38.000 -0.210 0.000 1.267 79 I HN -0.250 nan 8.210 nan 0.000 0.431 80 S N 3.510 119.174 115.700 -0.059 0.000 2.533 80 S HA -0.003 4.467 4.470 0.000 0.000 0.282 80 S C -0.075 174.328 174.600 -0.329 0.000 1.304 80 S CA -0.055 58.072 58.200 -0.121 0.000 1.063 80 S CB 0.129 63.282 63.200 -0.078 0.000 0.881 80 S HN 0.479 nan 8.310 nan 0.000 0.493 81 D N 2.384 122.521 120.400 -0.438 0.000 2.468 81 D HA 0.093 4.733 4.640 0.000 0.000 0.218 81 D C 0.571 176.565 176.300 -0.510 0.000 1.155 81 D CA -0.354 53.159 54.000 -0.812 0.000 0.924 81 D CB 0.033 40.495 40.800 -0.564 0.000 1.029 81 D HN 0.618 nan 8.370 nan 0.000 0.515 82 Y N 3.633 123.481 120.300 -0.752 0.000 2.224 82 Y HA -0.183 4.367 4.550 -0.000 0.000 0.289 82 Y C 1.095 176.567 175.900 -0.713 0.000 1.146 82 Y CA 1.669 59.327 58.100 -0.737 0.000 1.182 82 Y CB -0.140 37.725 38.460 -0.992 0.000 0.983 82 Y HN 0.358 nan 8.280 nan 0.000 0.524 83 F N -1.328 118.377 119.950 -0.409 0.000 2.219 83 F HA -0.090 4.437 4.527 0.000 0.000 0.294 83 F C 2.352 178.056 175.800 -0.160 0.000 1.086 83 F CA 0.798 58.493 58.000 -0.507 0.000 1.330 83 F CB -0.651 38.033 39.000 -0.527 0.000 1.047 83 F HN -0.039 nan 8.300 nan 0.000 0.495 84 L N 0.038 121.318 121.223 0.094 0.000 2.056 84 L HA -0.237 4.103 4.340 0.000 0.000 0.207 84 L C 2.328 179.295 176.870 0.162 0.000 1.078 84 L CA 1.444 56.414 54.840 0.218 0.000 0.749 84 L CB -0.394 41.708 42.059 0.072 0.000 0.901 84 L HN 0.220 nan 8.230 nan 0.000 0.433 85 Q N -0.993 118.774 119.800 -0.056 0.000 2.291 85 Q HA -0.193 4.147 4.340 0.000 0.000 0.206 85 Q C 2.228 178.154 176.000 -0.124 0.000 0.976 85 Q CA 1.583 57.330 55.803 -0.093 0.000 0.875 85 Q CB -0.072 28.567 28.738 -0.165 0.000 0.927 85 Q HN 0.617 nan 8.270 nan 0.000 0.450 86 S N -0.410 115.154 115.700 -0.227 0.000 2.428 86 S HA -0.052 4.418 4.470 0.000 0.000 0.230 86 S C 0.512 174.965 174.600 -0.245 0.000 1.014 86 S CA -0.050 57.956 58.200 -0.323 0.000 0.957 86 S CB -0.164 62.758 63.200 -0.462 0.000 0.784 86 S HN 0.126 nan 8.310 nan 0.000 0.499 87 F N 2.772 122.737 119.950 0.025 0.000 2.403 87 F HA 0.347 4.874 4.527 0.000 0.000 0.320 87 F C -0.763 175.051 175.800 0.023 0.000 1.176 87 F CA -1.983 56.054 58.000 0.062 0.000 1.206 87 F CB 0.271 39.339 39.000 0.113 0.000 1.235 87 F HN -0.026 nan 8.300 nan 0.000 0.565 88 P HA -0.093 nan 4.420 nan 0.000 0.226 88 P C 0.745 178.196 177.300 0.250 0.000 1.153 88 P CA 1.083 64.365 63.100 0.303 0.000 0.777 88 P CB 0.231 32.020 31.700 0.150 0.000 0.794 89 E N 0.406 120.652 120.200 0.076 0.000 2.058 89 E HA 0.080 4.430 4.350 0.000 0.000 0.194 89 E C 1.444 177.987 176.600 -0.095 0.000 0.997 89 E CA 1.703 58.099 56.400 -0.007 0.000 0.801 89 E CB -0.780 28.892 29.700 -0.047 0.000 0.746 89 E HN 0.366 nan 8.360 nan 0.000 0.450 90 G N -1.047 107.511 108.800 -0.403 0.000 2.447 90 G HA2 0.043 4.003 3.960 0.000 0.000 0.220 90 G HA3 0.043 4.003 3.960 0.000 0.000 0.220 90 G C -0.836 173.878 174.900 -0.311 0.000 1.261 90 G CA -0.540 44.135 45.100 -0.708 0.000 1.000 90 G HN 0.468 nan 8.290 nan 0.000 0.515 91 F N -1.548 118.214 119.950 -0.313 0.000 2.693 91 F HA 0.871 5.398 4.527 -0.000 0.000 0.309 91 F C -0.078 175.725 175.800 0.005 0.000 1.129 91 F CA -0.104 57.825 58.000 -0.118 0.000 0.948 91 F CB 1.488 40.461 39.000 -0.045 0.000 1.315 91 F HN 1.324 nan 8.300 nan 0.000 0.447 92 T N -0.382 114.252 114.554 0.133 0.000 2.940 92 T HA 0.817 5.167 4.350 0.000 0.000 0.288 92 T C -1.296 173.587 174.700 0.306 0.000 1.045 92 T CA -0.623 61.476 62.100 -0.002 0.000 1.018 92 T CB 2.036 70.881 68.868 -0.039 0.000 1.151 92 T HN 1.356 nan 8.240 nan 0.000 0.529 93 Y N -1.659 118.698 120.300 0.094 0.000 2.597 93 Y HA 0.787 5.337 4.550 0.000 0.000 0.340 93 Y C -1.320 174.539 175.900 -0.069 0.000 1.097 93 Y CA -1.157 56.964 58.100 0.036 0.000 1.037 93 Y CB 1.700 40.161 38.460 0.003 0.000 1.305 93 Y HN 0.699 nan 8.280 nan 0.000 0.463 94 E N 2.936 123.238 120.200 0.171 0.000 2.244 94 E HA 0.326 4.676 4.350 0.000 0.000 0.260 94 E C -1.580 175.039 176.600 0.032 0.000 0.884 94 E CA -0.965 55.476 56.400 0.069 0.000 0.777 94 E CB 2.517 32.211 29.700 -0.010 0.000 1.197 94 E HN 0.651 nan 8.360 nan 0.000 0.416 95 R N 3.276 123.809 120.500 0.055 0.000 2.439 95 R HA 0.354 4.694 4.340 0.000 0.000 0.310 95 R C -1.175 175.063 176.300 -0.104 0.000 0.955 95 R CA -0.540 55.530 56.100 -0.049 0.000 0.853 95 R CB 0.785 31.084 30.300 -0.002 0.000 1.171 95 R HN 0.341 nan 8.270 nan 0.000 0.449 96 N N 3.698 122.309 118.700 -0.149 0.000 2.430 96 N HA 0.440 5.180 4.740 0.000 0.000 0.292 96 N C -1.059 174.313 175.510 -0.229 0.000 1.051 96 N CA -0.315 52.623 53.050 -0.186 0.000 0.917 96 N CB 1.664 40.046 38.487 -0.174 0.000 1.164 96 N HN 0.441 nan 8.380 nan 0.000 0.484 97 I N 1.781 122.179 120.570 -0.286 0.000 2.545 97 I HA 0.462 4.632 4.170 0.000 0.000 0.292 97 I C -0.713 175.162 176.117 -0.404 0.000 1.040 97 I CA -0.933 60.134 61.300 -0.390 0.000 1.068 97 I CB 1.652 39.259 38.000 -0.654 0.000 1.251 97 I HN 0.229 nan 8.210 nan 0.000 0.424 98 R N 5.469 125.785 120.500 -0.307 0.000 2.371 98 R HA 0.439 4.779 4.340 0.000 0.000 0.312 98 R C -1.325 174.900 176.300 -0.126 0.000 0.980 98 R CA -0.789 55.204 56.100 -0.178 0.000 0.867 98 R CB 0.384 30.652 30.300 -0.054 0.000 1.163 98 R HN 0.345 nan 8.270 nan 0.000 0.492 99 Y N 1.486 121.834 120.300 0.081 0.000 2.357 99 Y HA -0.078 4.472 4.550 -0.000 0.000 0.340 99 Y C 2.040 177.959 175.900 0.031 0.000 1.260 99 Y CA -0.024 58.165 58.100 0.149 0.000 1.425 99 Y CB 0.955 39.596 38.460 0.301 0.000 1.326 99 Y HN 0.604 nan 8.280 nan 0.000 0.580 100 Q N -0.417 119.358 119.800 -0.042 0.000 2.368 100 Q HA -0.200 4.140 4.340 0.000 0.000 0.210 100 Q C 0.203 176.202 176.000 -0.003 0.000 0.982 100 Q CA 1.974 57.693 55.803 -0.140 0.000 0.884 100 Q CB -0.098 28.409 28.738 -0.385 0.000 0.933 100 Q HN 0.647 nan 8.270 nan 0.000 0.460 101 D N -0.337 120.152 120.400 0.149 0.000 2.340 101 D HA 0.136 4.776 4.640 0.000 0.000 0.220 101 D C 0.969 177.374 176.300 0.174 0.000 1.039 101 D CA 0.991 55.129 54.000 0.230 0.000 0.866 101 D CB 0.737 41.778 40.800 0.401 0.000 0.913 101 D HN 0.530 nan 8.370 nan 0.000 0.523 102 G N -0.329 108.570 108.800 0.164 0.000 2.218 102 G HA2 -0.168 3.792 3.960 0.000 0.000 0.216 102 G HA3 -0.168 3.792 3.960 0.000 0.000 0.216 102 G C 0.836 175.823 174.900 0.145 0.000 0.994 102 G CA -0.111 45.063 45.100 0.124 0.000 0.637 102 G HN 0.574 nan 8.290 nan 0.000 0.505 103 G N 0.354 109.289 108.800 0.225 0.000 2.554 103 G HA2 0.613 4.573 3.960 0.000 0.000 0.238 103 G HA3 0.613 4.573 3.960 0.000 0.000 0.238 103 G C 0.293 175.374 174.900 0.301 0.000 1.259 103 G CA 1.372 46.626 45.100 0.256 0.000 0.843 103 G HN 1.475 nan 8.290 nan 0.000 0.582 104 T N -2.219 112.454 114.554 0.199 0.000 2.883 104 T HA 0.788 5.138 4.350 0.000 0.000 0.301 104 T C -0.519 174.171 174.700 -0.016 0.000 1.158 104 T CA -0.292 61.832 62.100 0.040 0.000 1.007 104 T CB 2.110 70.962 68.868 -0.026 0.000 1.186 104 T HN 1.618 nan 8.240 nan 0.000 0.499 105 A N 1.452 124.160 122.820 -0.188 0.000 2.539 105 A HA 0.836 5.156 4.320 0.000 0.000 0.296 105 A C -0.755 176.633 177.584 -0.327 0.000 1.073 105 A CA -1.191 50.659 52.037 -0.311 0.000 0.700 105 A CB 1.195 19.913 19.000 -0.469 0.000 1.296 105 A HN 1.423 nan 8.150 nan 0.000 0.405 106 I N -0.213 120.148 120.570 -0.347 0.000 2.411 106 I HA 0.720 4.890 4.170 0.000 0.000 0.284 106 I C -1.327 174.620 176.117 -0.283 0.000 1.012 106 I CA -0.856 60.292 61.300 -0.253 0.000 1.119 106 I CB 1.519 39.416 38.000 -0.172 0.000 1.261 106 I HN 0.156 nan 8.210 nan 0.000 0.448 107 V N 6.257 126.059 119.914 -0.186 0.000 2.347 107 V HA 0.432 4.552 4.120 0.000 0.000 0.280 107 V C 0.135 176.220 176.094 -0.015 0.000 1.021 107 V CA -0.461 61.801 62.300 -0.063 0.000 0.847 107 V CB 1.259 33.154 31.823 0.119 0.000 0.990 107 V HN 0.711 nan 8.190 nan 0.000 0.444 108 K N 2.747 123.083 120.400 -0.107 0.000 2.270 108 K HA 0.766 5.086 4.320 0.000 0.000 0.255 108 K C -0.545 175.842 176.600 -0.355 0.000 0.936 108 K CA -0.315 55.852 56.287 -0.199 0.000 0.809 108 K CB 2.078 34.491 32.500 -0.146 0.000 1.131 108 K HN 0.679 nan 8.250 nan 0.000 0.427 109 S N 1.627 116.940 115.700 -0.646 0.000 2.556 109 S HA 0.312 4.782 4.470 0.000 0.000 0.271 109 S C -2.109 172.160 174.600 -0.552 0.000 1.135 109 S CA -0.831 56.967 58.200 -0.671 0.000 0.858 109 S CB 1.525 64.131 63.200 -0.990 0.000 1.114 109 S HN 0.659 nan 8.310 nan 0.000 0.468 110 D N 2.579 122.759 120.400 -0.367 0.000 2.502 110 D HA 0.489 5.129 4.640 0.000 0.000 0.249 110 D C -0.712 175.416 176.300 -0.286 0.000 1.092 110 D CA -0.566 53.254 54.000 -0.300 0.000 0.839 110 D CB 0.776 41.467 40.800 -0.181 0.000 1.264 110 D HN 0.405 nan 8.370 nan 0.000 0.511 111 I N 3.031 123.351 120.570 -0.417 0.000 2.321 111 I HA 0.391 4.561 4.170 0.000 0.000 0.291 111 I C -0.014 176.059 176.117 -0.074 0.000 0.998 111 I CA -0.550 60.572 61.300 -0.296 0.000 1.227 111 I CB 0.521 38.144 38.000 -0.628 0.000 1.368 111 I HN 0.354 nan 8.210 nan 0.000 0.466 112 S N 5.825 121.596 115.700 0.119 0.000 2.667 112 S HA 0.797 5.267 4.470 0.000 0.000 0.292 112 S C -0.808 173.990 174.600 0.330 0.000 1.126 112 S CA -0.612 57.703 58.200 0.192 0.000 0.881 112 S CB 2.865 66.115 63.200 0.083 0.000 1.132 112 S HN 0.472 nan 8.310 nan 0.000 0.492 113 L N 1.671 123.055 121.223 0.268 0.000 2.354 113 L HA 0.846 5.186 4.340 0.000 0.000 0.264 113 L C -0.699 176.204 176.870 0.055 0.000 1.008 113 L CA -0.150 54.790 54.840 0.166 0.000 0.819 113 L CB 1.770 43.956 42.059 0.211 0.000 1.339 113 L HN 0.995 nan 8.230 nan 0.000 0.420 117 K N 1.463 121.736 120.400 -0.210 0.000 2.507 117 K HA 0.607 4.927 4.320 0.000 0.000 0.251 117 K C -0.696 175.816 176.600 -0.147 0.000 0.943 117 K CA -1.079 55.069 56.287 -0.230 0.000 0.794 117 K CB 1.458 33.912 32.500 -0.076 0.000 1.188 117 K HN 0.057 nan 8.250 nan 0.000 0.428 118 F N 4.814 124.790 119.950 0.043 0.000 2.539 118 F HA 0.038 4.565 4.527 -0.000 0.000 0.393 118 F C 0.572 176.429 175.800 0.094 0.000 1.032 118 F CA -0.429 57.620 58.000 0.082 0.000 1.120 118 F CB 0.197 39.267 39.000 0.117 0.000 1.014 118 F HN 0.196 nan 8.300 nan 0.000 0.546 119 I N 5.482 126.197 120.570 0.241 0.000 2.304 119 I HA 0.228 4.398 4.170 0.000 0.000 0.291 119 I C -0.257 175.935 176.117 0.126 0.000 1.018 119 I CA -0.472 60.918 61.300 0.151 0.000 1.260 119 I CB 0.938 38.995 38.000 0.095 0.000 1.390 119 I HN 0.174 nan 8.210 nan 0.000 0.475 120 V N 7.131 127.110 119.914 0.107 0.000 2.407 120 V HA 0.354 4.474 4.120 0.000 0.000 0.291 120 V C -0.216 175.877 176.094 -0.001 0.000 1.018 120 V CA -0.737 61.590 62.300 0.045 0.000 0.842 120 V CB 1.740 33.610 31.823 0.078 0.000 0.996 120 V HN 0.673 nan 8.190 nan 0.000 0.426 121 N N 3.172 121.838 118.700 -0.056 0.000 2.400 121 N HA 0.768 5.508 4.740 0.000 0.000 0.288 121 N C -1.061 174.366 175.510 -0.139 0.000 1.024 121 N CA -0.376 52.628 53.050 -0.076 0.000 0.894 121 N CB 2.319 40.769 38.487 -0.062 0.000 1.173 121 N HN 0.439 nan 8.380 nan 0.000 0.487 122 V N 1.031 120.858 119.914 -0.145 0.000 2.841 122 V HA 0.431 4.551 4.120 0.000 0.000 0.310 122 V C -1.068 174.946 176.094 -0.133 0.000 1.090 122 V CA -0.881 61.313 62.300 -0.177 0.000 0.930 122 V CB 2.323 34.029 31.823 -0.195 0.000 1.014 122 V HN 0.550 nan 8.190 nan 0.000 0.425 123 D N 2.277 122.611 120.400 -0.109 0.000 2.256 123 D HA 0.610 5.250 4.640 0.000 0.000 0.246 123 D C -1.262 175.042 176.300 0.007 0.000 1.042 123 D CA -0.008 53.950 54.000 -0.069 0.000 0.841 123 D CB 2.289 43.036 40.800 -0.089 0.000 1.223 123 D HN 0.424 nan 8.370 nan 0.000 0.470 124 F N 1.874 121.736 119.950 -0.147 0.000 2.539 124 F HA 0.377 4.904 4.527 0.000 0.000 0.328 124 F C -0.684 175.072 175.800 -0.074 0.000 1.148 124 F CA -0.714 57.231 58.000 -0.093 0.000 0.940 124 F CB 1.269 40.229 39.000 -0.067 0.000 1.194 124 F HN 0.019 nan 8.300 nan 0.000 0.438 125 K N 5.010 125.197 120.400 -0.354 0.000 2.471 125 K HA 0.865 5.185 4.320 0.000 0.000 0.252 125 K C -1.805 174.618 176.600 -0.295 0.000 0.938 125 K CA -0.633 55.541 56.287 -0.187 0.000 0.796 125 K CB 1.706 34.130 32.500 -0.127 0.000 1.161 125 K HN 0.694 nan 8.250 nan 0.000 0.425 126 A N 3.538 126.282 122.820 -0.125 0.000 2.454 126 A HA 0.801 5.121 4.320 0.000 0.000 0.302 126 A C -1.426 176.148 177.584 -0.016 0.000 1.079 126 A CA -0.794 51.191 52.037 -0.087 0.000 0.731 126 A CB 1.565 20.553 19.000 -0.020 0.000 1.299 126 A HN 0.533 nan 8.150 nan 0.000 0.413 127 K N 0.705 121.107 120.400 0.003 0.000 2.512 127 K HA 0.475 4.795 4.320 0.000 0.000 0.263 127 K C -1.342 175.281 176.600 0.037 0.000 0.966 127 K CA -0.359 55.938 56.287 0.017 0.000 0.851 127 K CB 1.709 34.214 32.500 0.009 0.000 1.395 127 K HN 0.744 nan 8.250 nan 0.000 0.440 128 D N 0.271 120.691 120.400 0.033 0.000 3.017 128 D HA -0.175 4.465 4.640 0.000 0.000 0.220 128 D C -0.122 176.210 176.300 0.053 0.000 1.141 128 D CA 0.526 54.552 54.000 0.044 0.000 0.848 128 D CB -1.309 39.522 40.800 0.052 0.000 1.102 128 D HN 0.129 nan 8.370 nan 0.000 0.427 129 L N 0.596 121.833 121.223 0.023 0.000 2.461 129 L HA 0.174 4.514 4.340 0.000 0.000 0.272 129 L C 1.204 178.074 176.870 0.001 0.000 1.197 129 L CA 0.329 55.163 54.840 -0.009 0.000 0.836 129 L CB 0.357 42.363 42.059 -0.087 0.000 1.105 129 L HN -0.129 nan 8.230 nan 0.000 0.477 130 R N 1.882 122.383 120.500 0.002 0.000 2.308 130 R HA 0.175 4.515 4.340 0.000 0.000 0.305 130 R C 1.042 177.329 176.300 -0.022 0.000 1.053 130 R CA -0.680 55.425 56.100 0.008 0.000 0.957 130 R CB 0.390 30.713 30.300 0.038 0.000 1.022 130 R HN 0.373 nan 8.270 nan 0.000 0.461 131 R N 2.703 123.197 120.500 -0.010 0.000 2.117 131 R HA -0.065 4.275 4.340 0.000 0.000 0.243 131 R C 1.153 177.434 176.300 -0.032 0.000 1.143 131 R CA 1.867 57.957 56.100 -0.018 0.000 0.968 131 R CB 0.033 30.330 30.300 -0.005 0.000 0.863 131 R HN 0.458 nan 8.270 nan 0.000 0.444 132 M N -0.368 119.217 119.600 -0.025 0.000 2.428 132 M HA 0.301 4.781 4.480 0.000 0.000 0.239 132 M C 0.834 177.102 176.300 -0.052 0.000 1.121 132 M CA 0.327 55.608 55.300 -0.032 0.000 1.019 132 M CB -0.445 32.147 32.600 -0.013 0.000 1.485 132 M HN 0.107 nan 8.290 nan 0.000 0.484 133 G N 1.976 110.734 108.800 -0.070 0.000 2.716 133 G HA2 0.196 4.156 3.960 0.000 0.000 0.251 133 G HA3 0.196 4.156 3.960 0.000 0.000 0.251 133 G C -1.779 172.985 174.900 -0.226 0.000 1.224 133 G CA -0.709 44.311 45.100 -0.133 0.000 0.891 133 G HN 0.163 nan 8.290 nan 0.000 0.561 134 P HA 0.002 nan 4.420 nan 0.000 0.229 134 P C 1.728 178.802 177.300 -0.376 0.000 1.160 134 P CA 0.094 62.983 63.100 -0.352 0.000 0.777 134 P CB 0.204 31.656 31.700 -0.414 0.000 0.814 135 V N -0.333 119.311 119.914 -0.451 0.000 2.302 135 V HA -0.155 3.965 4.120 0.000 0.000 0.243 135 V C 2.443 178.416 176.094 -0.202 0.000 1.036 135 V CA 1.597 63.681 62.300 -0.360 0.000 1.020 135 V CB -0.995 30.587 31.823 -0.402 0.000 0.657 135 V HN 0.029 nan 8.190 nan 0.000 0.453 136 M N -0.533 118.967 119.600 -0.166 0.000 2.296 136 M HA -0.086 4.394 4.480 0.000 0.000 0.265 136 M C 1.930 178.167 176.300 -0.105 0.000 1.064 136 M CA 1.381 56.624 55.300 -0.096 0.000 1.109 136 M CB -0.953 31.604 32.600 -0.073 0.000 1.396 136 M HN 0.334 nan 8.290 nan 0.000 0.430 137 Q N 0.376 120.101 119.800 -0.126 0.000 2.403 137 Q HA 0.086 4.426 4.340 0.000 0.000 0.203 137 Q C -0.064 175.865 176.000 -0.118 0.000 0.932 137 Q CA 0.056 55.794 55.803 -0.109 0.000 0.945 137 Q CB 0.083 28.762 28.738 -0.098 0.000 1.045 137 Q HN 0.554 nan 8.270 nan 0.000 0.511 138 Q N 0.991 120.706 119.800 -0.142 0.000 2.447 138 Q HA -0.188 4.152 4.340 0.000 0.000 0.348 138 Q C -0.773 175.151 176.000 -0.127 0.000 1.421 138 Q CA 0.395 56.113 55.803 -0.142 0.000 0.978 138 Q CB -0.821 27.840 28.738 -0.130 0.000 1.191 138 Q HN 0.228 nan 8.270 nan 0.000 0.371 139 D N 0.160 120.474 120.400 -0.143 0.000 2.424 139 D HA 0.240 4.880 4.640 0.000 0.000 0.220 139 D C 0.052 176.288 176.300 -0.108 0.000 1.150 139 D CA 0.115 54.049 54.000 -0.110 0.000 0.831 139 D CB 0.404 41.145 40.800 -0.097 0.000 0.981 139 D HN 0.396 nan 8.370 nan 0.000 0.500 140 I N 0.718 121.204 120.570 -0.140 0.000 2.331 140 I HA 0.074 4.244 4.170 0.000 0.000 0.292 140 I C 1.449 177.530 176.117 -0.060 0.000 0.998 140 I CA -0.494 60.728 61.300 -0.130 0.000 1.267 140 I CB 2.295 40.109 38.000 -0.311 0.000 1.386 140 I HN -0.249 nan 8.210 nan 0.000 0.476 141 V N 5.313 125.223 119.914 -0.007 0.000 2.446 141 V HA 0.222 4.342 4.120 0.000 0.000 0.244 141 V C 1.024 177.163 176.094 0.075 0.000 1.039 141 V CA 1.389 63.702 62.300 0.022 0.000 1.045 141 V CB -0.387 31.448 31.823 0.021 0.000 0.681 141 V HN 1.013 nan 8.190 nan 0.000 0.459 142 G N -1.587 107.298 108.800 0.142 0.000 2.317 142 G HA2 0.374 4.334 3.960 0.000 0.000 0.293 142 G HA3 0.374 4.334 3.960 0.000 0.000 0.293 142 G C -1.296 173.824 174.900 0.367 0.000 1.287 142 G CA -0.838 44.400 45.100 0.230 0.000 0.850 142 G HN 0.004 nan 8.290 nan 0.000 0.515 143 M N 0.014 119.822 119.600 0.346 0.000 2.471 143 M HA 0.601 5.081 4.480 0.000 0.000 0.309 143 M C 0.175 176.587 176.300 0.187 0.000 1.186 143 M CA -0.568 54.909 55.300 0.294 0.000 1.008 143 M CB 1.819 34.546 32.600 0.213 0.000 1.551 143 M HN 0.530 nan 8.290 nan 0.000 0.477 144 Q N 0.973 120.851 119.800 0.130 0.000 2.241 144 Q HA 0.511 4.851 4.340 0.000 0.000 0.262 144 Q C -2.344 173.680 176.000 0.041 0.000 1.014 144 Q CA -1.510 54.355 55.803 0.102 0.000 0.885 144 Q CB 1.290 30.090 28.738 0.104 0.000 1.311 144 Q HN 0.238 nan 8.270 nan 0.000 0.461 145 P HA 0.074 nan 4.420 nan 0.000 0.270 145 P C -1.370 175.913 177.300 -0.028 0.000 1.221 145 P CA 0.017 63.113 63.100 -0.007 0.000 0.788 145 P CB 0.652 32.335 31.700 -0.030 0.000 0.904 146 S N -0.415 115.256 115.700 -0.049 0.000 2.607 146 S HA 0.630 5.100 4.470 0.000 0.000 0.273 146 S C -1.729 172.846 174.600 -0.041 0.000 1.148 146 S CA -0.775 57.422 58.200 -0.004 0.000 0.833 146 S CB 0.913 64.096 63.200 -0.029 0.000 1.130 146 S HN 0.269 nan 8.310 nan 0.000 0.470 147 Y N 0.463 120.799 120.300 0.059 0.000 2.331 147 Y HA 0.533 5.083 4.550 -0.000 0.000 0.334 147 Y C 0.175 176.175 175.900 0.168 0.000 0.960 147 Y CA -0.468 57.687 58.100 0.091 0.000 1.130 147 Y CB 1.742 40.179 38.460 -0.037 0.000 1.164 147 Y HN 0.861 nan 8.280 nan 0.000 0.458 148 E N 2.248 122.653 120.200 0.342 0.000 2.146 148 E HA 0.374 4.724 4.350 0.000 0.000 0.282 148 E C -0.872 175.839 176.600 0.185 0.000 0.989 148 E CA -0.460 56.094 56.400 0.256 0.000 0.799 148 E CB 0.828 30.712 29.700 0.308 0.000 1.088 148 E HN 0.554 nan 8.360 nan 0.000 0.397 149 S N 5.226 121.002 115.700 0.127 0.000 2.505 149 S HA 0.279 4.749 4.470 0.000 0.000 0.276 149 S C -0.197 174.231 174.600 -0.287 0.000 1.274 149 S CA -0.349 57.764 58.200 -0.146 0.000 1.053 149 S CB 0.445 63.672 63.200 0.045 0.000 0.919 149 S HN 0.481 nan 8.310 nan 0.000 0.490 150 M N 4.446 123.649 119.600 -0.662 0.000 2.253 150 M HA 0.453 4.933 4.480 0.000 0.000 0.314 150 M C -1.015 174.988 176.300 -0.494 0.000 1.019 150 M CA -0.627 54.296 55.300 -0.628 0.000 0.932 150 M CB 0.836 32.879 32.600 -0.928 0.000 1.606 150 M HN 0.761 nan 8.290 nan 0.000 0.430 151 Y N -0.838 119.283 120.300 -0.297 0.000 2.552 151 Y HA 0.730 5.280 4.550 -0.000 0.000 0.337 151 Y C -0.139 175.695 175.900 -0.109 0.000 1.094 151 Y CA -1.427 56.585 58.100 -0.147 0.000 1.028 151 Y CB 0.343 38.789 38.460 -0.024 0.000 1.321 151 Y HN 0.701 nan 8.280 nan 0.000 0.456 152 T N -0.009 114.579 114.554 0.056 0.000 2.910 152 T HA 0.389 4.739 4.350 0.000 0.000 0.293 152 T C -0.533 174.191 174.700 0.040 0.000 1.015 152 T CA -0.431 61.637 62.100 -0.053 0.000 1.094 152 T CB 1.032 69.867 68.868 -0.055 0.000 0.968 152 T HN 0.769 nan 8.240 nan 0.000 0.521 153 N N 2.621 121.300 118.700 -0.034 0.000 2.617 153 N HA 0.419 5.160 4.740 0.000 0.000 0.263 153 N C 0.458 175.962 175.510 -0.010 0.000 1.074 153 N CA -0.333 52.726 53.050 0.015 0.000 0.841 153 N CB 0.161 38.666 38.487 0.030 0.000 1.221 153 N HN 0.684 nan 8.380 nan 0.000 0.529 154 V N 1.662 121.577 119.914 0.003 0.000 0.688 154 V HA -0.453 3.667 4.120 0.000 0.000 0.092 154 V C 1.773 177.864 176.094 -0.005 0.000 0.827 154 V CA 2.581 64.883 62.300 0.003 0.000 3.108 154 V CB -1.933 29.896 31.823 0.010 0.000 0.219 154 V HN 0.836 nan 8.190 nan 0.000 0.146 155 T N -2.446 112.113 114.554 0.007 0.000 3.086 155 T HA 0.402 4.752 4.350 0.000 0.000 0.250 155 T C 0.344 175.064 174.700 0.034 0.000 1.074 155 T CA 0.861 62.982 62.100 0.036 0.000 0.988 155 T CB 0.210 69.112 68.868 0.056 0.000 0.988 155 T HN 0.620 nan 8.240 nan 0.000 0.530 156 S N 0.693 116.364 115.700 -0.049 0.000 2.638 156 S HA 0.705 5.175 4.470 0.000 0.000 0.298 156 S C -0.457 173.936 174.600 -0.344 0.000 1.111 156 S CA -0.703 57.429 58.200 -0.112 0.000 1.027 156 S CB 1.969 65.152 63.200 -0.029 0.000 1.064 156 S HN 0.210 nan 8.310 nan 0.000 0.525 157 V N 2.744 122.349 119.914 -0.516 0.000 2.483 157 V HA 0.487 4.607 4.120 0.000 0.000 0.295 157 V C -0.447 175.545 176.094 -0.171 0.000 1.035 157 V CA -0.570 61.437 62.300 -0.488 0.000 0.896 157 V CB 1.362 32.695 31.823 -0.817 0.000 0.986 157 V HN 0.721 nan 8.190 nan 0.000 0.447 158 I N 3.619 123.979 120.570 -0.351 0.000 2.362 158 I HA 0.531 4.701 4.170 0.000 0.000 0.289 158 I C 0.700 176.572 176.117 -0.407 0.000 0.994 158 I CA -0.246 60.811 61.300 -0.405 0.000 1.158 158 I CB 1.703 39.269 38.000 -0.723 0.000 1.315 158 I HN 0.730 nan 8.210 nan 0.000 0.451 159 G N 4.776 113.576 108.800 -0.000 0.000 2.356 159 G HA2 0.538 4.498 3.960 0.000 0.000 0.322 159 G HA3 0.538 4.498 3.960 0.000 0.000 0.322 159 G C -1.028 173.877 174.900 0.009 0.000 1.125 159 G CA -0.244 44.893 45.100 0.062 0.000 0.885 159 G HN 0.670 nan 8.290 nan 0.000 0.467 160 E N 0.030 120.264 120.200 0.057 0.000 2.308 160 E HA 0.594 4.944 4.350 0.000 0.000 0.275 160 E C -0.622 176.078 176.600 0.166 0.000 0.890 160 E CA -0.814 55.674 56.400 0.147 0.000 0.754 160 E CB 2.013 31.868 29.700 0.258 0.000 1.207 160 E HN 0.844 nan 8.360 nan 0.000 0.426 161 C N 1.815 121.218 119.300 0.171 0.000 3.295 161 C HA 0.641 5.101 4.460 0.000 0.000 0.341 161 C C -1.530 173.494 174.990 0.056 0.000 1.418 161 C CA -1.007 58.075 59.018 0.105 0.000 1.240 161 C CB 0.335 28.118 27.740 0.073 0.000 1.562 161 C HN 0.600 nan 8.230 nan 0.000 0.457 162 I N 2.254 122.801 120.570 -0.039 0.000 2.404 162 I HA 0.528 4.698 4.170 0.000 0.000 0.293 162 I C -0.470 175.502 176.117 -0.242 0.000 0.992 162 I CA -0.633 60.586 61.300 -0.136 0.000 1.149 162 I CB 1.528 39.449 38.000 -0.131 0.000 1.315 162 I HN 0.545 nan 8.210 nan 0.000 0.446 163 I N 4.696 124.974 120.570 -0.486 0.000 2.404 163 I HA 0.533 4.703 4.170 0.000 0.000 0.293 163 I C 0.349 176.108 176.117 -0.597 0.000 0.992 163 I CA -0.614 60.289 61.300 -0.661 0.000 1.149 163 I CB 1.687 38.928 38.000 -1.265 0.000 1.315 163 I HN 0.584 nan 8.210 nan 0.000 0.446 164 A N 6.563 129.174 122.820 -0.348 0.000 2.330 164 A HA 0.794 5.114 4.320 0.000 0.000 0.327 164 A C -1.150 176.421 177.584 -0.021 0.000 1.155 164 A CA -0.356 51.602 52.037 -0.131 0.000 0.803 164 A CB 0.641 19.628 19.000 -0.022 0.000 1.208 164 A HN 0.412 nan 8.150 nan 0.000 0.477 165 F N 1.315 121.435 119.950 0.284 0.000 2.420 165 F HA 0.429 4.956 4.527 -0.000 0.000 0.342 165 F C 0.718 176.641 175.800 0.204 0.000 1.113 165 F CA -0.546 57.611 58.000 0.261 0.000 1.059 165 F CB 1.841 41.019 39.000 0.297 0.000 1.128 165 F HN 0.572 nan 8.300 nan 0.000 0.475 166 K N 4.621 125.183 120.400 0.269 0.000 2.297 166 K HA 0.486 4.806 4.320 0.000 0.000 0.286 166 K C -0.798 175.775 176.600 -0.044 0.000 1.053 166 K CA -0.296 55.905 56.287 -0.144 0.000 0.940 166 K CB 0.536 32.988 32.500 -0.080 0.000 1.019 166 K HN 0.655 nan 8.250 nan 0.000 0.475 167 L N 3.247 124.404 121.223 -0.109 0.000 2.431 167 L HA 0.185 4.525 4.340 0.000 0.000 0.260 167 L C 1.681 178.518 176.870 -0.057 0.000 1.098 167 L CA -0.471 54.343 54.840 -0.045 0.000 0.800 167 L CB 1.043 43.094 42.059 -0.013 0.000 1.210 167 L HN 0.784 nan 8.230 nan 0.000 0.465 168 Q N 0.042 119.818 119.800 -0.040 0.000 2.224 168 Q HA -0.143 4.197 4.340 0.000 0.000 0.203 168 Q C 1.608 177.592 176.000 -0.026 0.000 0.970 168 Q CA 1.795 57.579 55.803 -0.032 0.000 0.865 168 Q CB 0.159 28.878 28.738 -0.032 0.000 0.922 168 Q HN 0.916 nan 8.270 nan 0.000 0.445 169 T N -4.149 110.391 114.554 -0.023 0.000 3.118 169 T HA 0.174 4.524 4.350 0.000 0.000 0.260 169 T C 1.281 175.974 174.700 -0.012 0.000 1.139 169 T CA 0.687 62.780 62.100 -0.011 0.000 1.085 169 T CB 0.234 69.103 68.868 0.000 0.000 0.934 169 T HN 0.487 nan 8.240 nan 0.000 0.518 170 G N 0.575 109.351 108.800 -0.039 0.000 2.175 170 G HA2 -0.234 3.726 3.960 0.000 0.000 0.244 170 G HA3 -0.234 3.726 3.960 0.000 0.000 0.244 170 G C 0.064 174.927 174.900 -0.061 0.000 0.982 170 G CA 0.133 45.202 45.100 -0.052 0.000 0.641 170 G HN 0.753 nan 8.290 nan 0.000 0.527 171 K N 0.552 120.929 120.400 -0.039 0.000 2.120 171 K HA 0.658 4.978 4.320 0.000 0.000 0.245 171 K C 0.277 176.832 176.600 -0.075 0.000 1.024 171 K CA -0.384 55.921 56.287 0.031 0.000 0.906 171 K CB 0.201 32.744 32.500 0.073 0.000 1.051 171 K HN 0.445 nan 8.250 nan 0.000 0.491 172 H N -0.204 118.948 119.070 0.137 0.000 2.670 172 H HA 0.513 5.069 4.556 -0.000 0.000 0.361 172 H C -1.378 174.111 175.328 0.268 0.000 1.169 172 H CA -0.499 55.660 56.048 0.185 0.000 1.198 172 H CB 1.206 31.040 29.762 0.120 0.000 1.700 172 H HN 0.418 nan 8.280 nan 0.000 0.542 173 F N 1.758 121.884 119.950 0.293 0.000 2.562 173 F HA 0.435 4.962 4.527 -0.000 0.000 0.319 173 F C -0.674 175.304 175.800 0.297 0.000 1.154 173 F CA -0.425 57.743 58.000 0.280 0.000 0.931 173 F CB 1.316 40.497 39.000 0.300 0.000 1.198 173 F HN 0.630 nan 8.300 nan 0.000 0.444 174 T N 2.398 116.825 114.554 -0.212 0.000 2.940 174 T HA 0.742 5.092 4.350 0.000 0.000 0.288 174 T C -1.184 173.466 174.700 -0.083 0.000 1.045 174 T CA -0.609 61.404 62.100 -0.145 0.000 1.018 174 T CB 1.974 70.755 68.868 -0.146 0.000 1.151 174 T HN 0.714 nan 8.240 nan 0.000 0.529 175 Y N -1.765 118.467 120.300 -0.114 0.000 2.544 175 Y HA 0.567 5.117 4.550 0.000 0.000 0.342 175 Y C -0.599 175.267 175.900 -0.057 0.000 1.062 175 Y CA -1.357 56.683 58.100 -0.100 0.000 1.023 175 Y CB 1.095 39.465 38.460 -0.151 0.000 1.308 175 Y HN 1.019 nan 8.280 nan 0.000 0.457 176 H N 5.170 124.271 119.070 0.052 0.000 2.668 176 H HA 0.436 4.992 4.556 0.000 0.000 0.303 176 H C -1.056 174.309 175.328 0.061 0.000 1.074 176 H CA -0.621 55.433 56.048 0.010 0.000 1.406 176 H CB 0.888 30.645 29.762 -0.010 0.000 1.442 176 H HN 0.866 nan 8.280 nan 0.000 0.482 177 M N 6.206 125.955 119.600 0.248 0.000 2.243 177 M HA 0.312 4.792 4.480 0.000 0.000 0.324 177 M C -1.256 175.020 176.300 -0.039 0.000 1.031 177 M CA -0.729 54.606 55.300 0.058 0.000 0.949 177 M CB 0.942 33.626 32.600 0.141 0.000 1.615 177 M HN 0.606 nan 8.290 nan 0.000 0.430 178 R N 3.114 123.503 120.500 -0.184 0.000 2.451 178 R HA 0.561 4.901 4.340 0.000 0.000 0.307 178 R C -1.657 174.541 176.300 -0.171 0.000 0.965 178 R CA -0.267 55.738 56.100 -0.158 0.000 0.865 178 R CB 1.837 32.003 30.300 -0.224 0.000 1.174 178 R HN 0.734 nan 8.270 nan 0.000 0.455 179 T N 2.954 117.390 114.554 -0.197 0.000 2.841 179 T HA 0.243 4.593 4.350 0.000 0.000 0.283 179 T C -1.168 173.309 174.700 -0.373 0.000 1.000 179 T CA -0.569 61.312 62.100 -0.366 0.000 0.977 179 T CB 1.914 70.368 68.868 -0.690 0.000 0.979 179 T HN 0.329 nan 8.240 nan 0.000 0.446 180 V N 4.906 124.639 119.914 -0.302 0.000 2.347 180 V HA 0.547 4.667 4.120 0.000 0.000 0.280 180 V C -1.586 174.436 176.094 -0.121 0.000 1.021 180 V CA -0.606 61.591 62.300 -0.171 0.000 0.847 180 V CB 0.001 31.785 31.823 -0.065 0.000 0.990 180 V HN 0.811 nan 8.190 nan 0.000 0.444 181 Y N 5.268 125.668 120.300 0.166 0.000 2.323 181 Y HA 0.607 5.157 4.550 0.000 0.000 0.331 181 Y C 0.558 176.662 175.900 0.340 0.000 1.092 181 Y CA -0.511 57.819 58.100 0.383 0.000 1.150 181 Y CB 1.493 40.266 38.460 0.522 0.000 1.200 181 Y HN 0.433 nan 8.280 nan 0.000 0.472 182 K N 2.111 122.837 120.400 0.543 0.000 2.640 182 K HA 0.269 4.589 4.320 0.000 0.000 0.245 182 K C -0.623 176.167 176.600 0.317 0.000 0.962 182 K CA -0.541 55.972 56.287 0.377 0.000 0.896 182 K CB 2.008 34.634 32.500 0.211 0.000 1.147 182 K HN 0.671 nan 8.250 nan 0.000 0.445 183 S N 1.652 117.458 115.700 0.176 0.000 2.563 183 S HA 0.024 4.494 4.470 0.000 0.000 0.284 183 S C 0.822 175.424 174.600 0.003 0.000 1.331 183 S CA 0.250 58.411 58.200 -0.064 0.000 1.047 183 S CB 0.506 63.489 63.200 -0.362 0.000 0.859 183 S HN 0.532 nan 8.310 nan 0.000 0.514 184 K N 1.547 121.926 120.400 -0.034 0.000 2.444 184 K HA 0.146 4.466 4.320 0.000 0.000 0.193 184 K C 0.398 176.976 176.600 -0.038 0.000 1.024 184 K CA 0.280 56.551 56.287 -0.027 0.000 1.077 184 K CB 0.189 32.665 32.500 -0.040 0.000 0.833 184 K HN 0.460 nan 8.250 nan 0.000 0.517 185 K N 1.239 121.601 120.400 -0.063 0.000 2.477 185 K HA 0.321 4.641 4.320 0.000 0.000 0.255 185 K C -2.956 173.607 176.600 -0.061 0.000 0.952 185 K CA -2.287 53.967 56.287 -0.054 0.000 0.826 185 K CB 1.872 34.336 32.500 -0.060 0.000 1.331 185 K HN -0.344 nan 8.250 nan 0.000 0.437 186 P HA -0.015 nan 4.420 nan 0.000 0.268 186 P C -1.182 176.090 177.300 -0.047 0.000 1.205 186 P CA -0.467 62.620 63.100 -0.023 0.000 0.771 186 P CB 0.897 32.591 31.700 -0.009 0.000 0.858 187 V N 3.180 123.073 119.914 -0.036 0.000 2.483 187 V HA 0.089 4.209 4.120 0.000 0.000 0.295 187 V C 1.078 177.165 176.094 -0.010 0.000 1.035 187 V CA -0.330 61.939 62.300 -0.051 0.000 0.896 187 V CB 1.389 33.166 31.823 -0.076 0.000 0.986 187 V HN 0.543 nan 8.190 nan 0.000 0.447 188 E N 3.302 123.490 120.200 -0.020 0.000 2.031 188 E HA -0.078 4.272 4.350 0.000 0.000 0.193 188 E C 0.869 177.469 176.600 -0.000 0.000 0.994 188 E CA 1.415 57.810 56.400 -0.009 0.000 0.800 188 E CB -0.303 29.390 29.700 -0.013 0.000 0.752 188 E HN 0.574 nan 8.360 nan 0.000 0.447 189 T N 0.871 115.423 114.554 -0.004 0.000 2.847 189 T HA 0.372 4.722 4.350 0.000 0.000 0.291 189 T C -0.515 174.188 174.700 0.006 0.000 0.998 189 T CA -0.970 61.130 62.100 0.001 0.000 0.967 189 T CB 0.247 69.112 68.868 -0.005 0.000 0.954 189 T HN -0.059 nan 8.240 nan 0.000 0.441 190 M N 5.298 124.903 119.600 0.008 0.000 2.226 190 M HA 0.379 4.859 4.480 0.000 0.000 0.324 190 M C -2.123 174.167 176.300 -0.017 0.000 1.112 190 M CA -2.764 52.527 55.300 -0.016 0.000 1.176 190 M CB -0.149 32.428 32.600 -0.038 0.000 1.430 190 M HN 0.392 nan 8.290 nan 0.000 0.462 191 P HA 0.392 nan 4.420 nan 0.000 0.277 191 P C -0.540 176.820 177.300 0.100 0.000 1.240 191 P CA -0.480 62.640 63.100 0.033 0.000 0.798 191 P CB 0.512 32.272 31.700 0.100 0.000 0.979 192 L N 1.466 122.782 121.223 0.155 0.000 2.466 192 L HA 0.236 4.576 4.340 0.000 0.000 0.257 192 L C 0.938 178.016 176.870 0.347 0.000 1.189 192 L CA -0.742 54.233 54.840 0.226 0.000 0.813 192 L CB -0.049 42.152 42.059 0.237 0.000 1.118 192 L HN 0.383 nan 8.230 nan 0.000 0.471 193 Y N 2.625 123.028 120.300 0.170 0.000 2.805 193 Y HA -0.006 4.544 4.550 0.000 0.000 0.337 193 Y C 0.374 176.337 175.900 0.105 0.000 1.252 193 Y CA 0.318 58.466 58.100 0.079 0.000 1.515 193 Y CB 0.100 38.555 38.460 -0.008 0.000 1.305 193 Y HN 0.557 nan 8.280 nan 0.000 0.600 194 H N 2.924 121.638 119.070 -0.593 0.000 2.888 194 H HA 0.372 4.928 4.556 -0.000 0.000 0.267 194 H C -2.132 172.615 175.328 -0.968 0.000 1.482 194 H CA -1.325 54.337 56.048 -0.643 0.000 1.165 194 H CB 0.436 29.903 29.762 -0.493 0.000 1.866 194 H HN 0.553 nan 8.280 nan 0.000 0.599 195 F N 0.258 120.148 119.950 -0.101 0.000 2.551 195 F HA 0.580 5.107 4.527 0.000 0.000 0.316 195 F C 0.062 175.845 175.800 -0.029 0.000 1.089 195 F CA -0.854 57.099 58.000 -0.078 0.000 0.915 195 F CB 2.220 41.290 39.000 0.118 0.000 1.186 195 F HN 0.256 nan 8.300 nan 0.000 0.456 196 I N 2.421 123.034 120.570 0.073 0.000 2.330 196 I HA 0.247 4.417 4.170 0.000 0.000 0.289 196 I C -0.430 175.555 176.117 -0.220 0.000 1.001 196 I CA -0.579 60.642 61.300 -0.131 0.000 1.193 196 I CB 1.628 39.477 38.000 -0.252 0.000 1.345 196 I HN 0.595 nan 8.210 nan 0.000 0.461 197 Q N 6.343 125.962 119.800 -0.301 0.000 2.267 197 Q HA 0.279 4.619 4.340 0.000 0.000 0.255 197 Q C -1.121 174.598 176.000 -0.469 0.000 0.923 197 Q CA -0.406 55.080 55.803 -0.529 0.000 0.925 197 Q CB 0.865 29.208 28.738 -0.659 0.000 1.195 197 Q HN 0.559 nan 8.270 nan 0.000 0.417 198 H N 3.656 122.567 119.070 -0.265 0.000 2.495 198 H HA 0.403 4.959 4.556 -0.000 0.000 0.348 198 H C -0.773 174.487 175.328 -0.112 0.000 1.113 198 H CA -0.647 55.321 56.048 -0.133 0.000 1.195 198 H CB 1.623 31.337 29.762 -0.079 0.000 1.521 198 H HN 0.488 nan 8.280 nan 0.000 0.509 199 R N 3.344 123.885 120.500 0.068 0.000 2.435 199 R HA 0.291 4.631 4.340 0.000 0.000 0.308 199 R C -1.468 174.910 176.300 0.130 0.000 0.975 199 R CA -0.718 55.428 56.100 0.078 0.000 0.867 199 R CB 0.974 31.301 30.300 0.046 0.000 1.171 199 R HN 0.500 nan 8.270 nan 0.000 0.470 200 L N 5.757 127.059 121.223 0.131 0.000 2.294 200 L HA 0.526 4.866 4.340 0.000 0.000 0.283 200 L C -1.215 175.752 176.870 0.160 0.000 1.015 200 L CA -0.615 54.317 54.840 0.154 0.000 0.831 200 L CB 1.625 43.770 42.059 0.144 0.000 1.217 200 L HN 0.402 nan 8.230 nan 0.000 0.420 201 V N 4.854 124.871 119.914 0.170 0.000 2.769 201 V HA 0.525 4.645 4.120 0.000 0.000 0.312 201 V C -0.714 175.469 176.094 0.148 0.000 1.061 201 V CA -0.787 61.599 62.300 0.143 0.000 0.931 201 V CB 2.378 34.258 31.823 0.095 0.000 1.010 201 V HN 0.728 nan 8.190 nan 0.000 0.433 202 K N 2.788 123.264 120.400 0.126 0.000 2.285 202 K HA 0.374 4.694 4.320 0.000 0.000 0.286 202 K C 0.986 177.614 176.600 0.046 0.000 1.072 202 K CA 0.536 56.877 56.287 0.090 0.000 0.913 202 K CB 1.272 33.813 32.500 0.069 0.000 1.067 202 K HN 0.907 nan 8.250 nan 0.000 0.479 203 T N -0.717 113.860 114.554 0.038 0.000 3.051 203 T HA 0.065 4.415 4.350 0.000 0.000 0.255 203 T C 0.410 175.107 174.700 -0.005 0.000 1.085 203 T CA -0.027 62.082 62.100 0.014 0.000 1.109 203 T CB -0.027 68.851 68.868 0.017 0.000 0.921 203 T HN 0.407 nan 8.240 nan 0.000 0.488 204 N N 0.281 118.971 118.700 -0.016 0.000 2.455 204 N HA 0.357 5.097 4.740 0.000 0.000 0.285 204 N C -0.957 174.519 175.510 -0.055 0.000 1.080 204 N CA -0.555 52.476 53.050 -0.030 0.000 0.932 204 N CB 1.966 40.438 38.487 -0.025 0.000 1.610 204 N HN -0.026 nan 8.380 nan 0.000 0.493 212 V N 2.079 121.880 119.914 -0.188 0.000 2.673 212 V HA 0.211 4.331 4.120 0.000 0.000 0.303 212 V C 0.513 176.503 176.094 -0.173 0.000 1.046 212 V CA -0.111 62.004 62.300 -0.309 0.000 1.126 212 V CB 1.012 32.353 31.823 -0.804 0.000 0.934 212 V HN 0.326 nan 8.190 nan 0.000 0.487 213 V N 6.080 125.933 119.914 -0.101 0.000 2.384 213 V HA 0.605 4.725 4.120 0.000 0.000 0.287 213 V C -0.124 175.980 176.094 0.018 0.000 1.020 213 V CA -0.366 61.910 62.300 -0.039 0.000 0.850 213 V CB 1.367 33.175 31.823 -0.025 0.000 0.987 213 V HN 1.093 nan 8.190 nan 0.000 0.436 214 Q N 4.368 124.208 119.800 0.066 0.000 2.248 214 Q HA 0.611 4.951 4.340 0.000 0.000 0.263 214 Q C -1.218 174.863 176.000 0.135 0.000 1.007 214 Q CA -0.802 55.081 55.803 0.134 0.000 0.877 214 Q CB 2.249 31.113 28.738 0.210 0.000 1.315 214 Q HN 0.968 nan 8.270 nan 0.000 0.454 215 H N -0.303 118.799 119.070 0.054 0.000 2.689 215 H HA 0.336 4.892 4.556 0.000 0.000 0.346 215 H C -1.731 173.624 175.328 0.045 0.000 1.037 215 H CA -0.544 55.522 56.048 0.030 0.000 1.234 215 H CB 1.911 31.686 29.762 0.021 0.000 1.572 215 H HN 0.781 nan 8.280 nan 0.000 0.524 216 E N 4.154 124.245 120.200 -0.182 0.000 2.176 216 E HA 0.302 4.652 4.350 0.000 0.000 0.267 216 E C -1.089 175.475 176.600 -0.061 0.000 0.893 216 E CA -0.866 55.526 56.400 -0.014 0.000 0.761 216 E CB 1.297 31.009 29.700 0.019 0.000 1.133 216 E HN 0.634 nan 8.360 nan 0.000 0.409 217 T N 2.529 117.143 114.554 0.100 0.000 2.770 217 T HA 0.616 4.966 4.350 0.000 0.000 0.283 217 T C -0.881 173.823 174.700 0.005 0.000 0.988 217 T CA -0.532 61.611 62.100 0.072 0.000 0.957 217 T CB 1.293 70.238 68.868 0.129 0.000 0.930 217 T HN 0.477 nan 8.240 nan 0.000 0.443 218 A N 4.255 127.047 122.820 -0.047 0.000 2.357 218 A HA 0.808 5.128 4.320 0.000 0.000 0.295 218 A C -0.729 176.747 177.584 -0.179 0.000 1.121 218 A CA -0.673 51.249 52.037 -0.193 0.000 0.742 218 A CB 0.556 19.423 19.000 -0.223 0.000 1.181 218 A HN 0.851 nan 8.150 nan 0.000 0.454 219 I N 2.017 122.455 120.570 -0.221 0.000 2.498 219 I HA 0.579 4.749 4.170 0.000 0.000 0.290 219 I C 0.448 176.430 176.117 -0.226 0.000 1.032 219 I CA -0.603 60.588 61.300 -0.183 0.000 1.073 219 I CB 2.222 40.158 38.000 -0.106 0.000 1.251 219 I HN 0.694 nan 8.210 nan 0.000 0.426 220 A N 5.014 127.638 122.820 -0.327 0.000 2.290 220 A HA 0.931 5.251 4.320 0.000 0.000 0.310 220 A C -0.269 177.181 177.584 -0.222 0.000 1.202 220 A CA -0.179 51.634 52.037 -0.373 0.000 0.837 220 A CB 0.851 19.248 19.000 -1.006 0.000 1.139 220 A HN 0.893 nan 8.150 nan 0.000 0.509 221 A N 2.044 124.832 122.820 -0.054 0.000 2.602 221 A HA 0.721 5.041 4.320 0.000 0.000 0.290 221 A C -0.705 176.939 177.584 0.100 0.000 1.114 221 A CA -0.701 51.344 52.037 0.012 0.000 0.683 221 A CB 0.664 19.720 19.000 0.093 0.000 1.281 221 A HN 0.879 nan 8.150 nan 0.000 0.416 222 H N 0.218 119.424 119.070 0.227 0.000 2.505 222 H HA 0.444 5.000 4.556 0.000 0.000 0.358 222 H C 0.970 176.518 175.328 0.366 0.000 1.304 222 H CA 0.574 56.813 56.048 0.319 0.000 1.393 222 H CB 1.467 31.351 29.762 0.204 0.000 1.591 222 H HN 0.730 nan 8.280 nan 0.000 0.595 223 S N 0.024 116.086 115.700 0.604 0.000 2.558 223 S HA -0.075 4.395 4.470 0.000 0.000 0.291 223 S C 1.258 175.962 174.600 0.174 0.000 1.306 223 S CA 0.313 58.700 58.200 0.310 0.000 1.056 223 S CB 0.202 63.577 63.200 0.292 0.000 0.836 223 S HN 0.793 nan 8.310 nan 0.000 0.504 224 T N 2.591 117.185 114.554 0.067 0.000 3.107 224 T HA 0.299 4.649 4.350 0.000 0.000 0.249 224 T C 0.617 175.334 174.700 0.029 0.000 1.096 224 T CA -0.076 62.056 62.100 0.053 0.000 1.012 224 T CB -0.425 68.460 68.868 0.028 0.000 0.977 224 T HN 0.566 nan 8.240 nan 0.000 0.527 225 I N 2.779 123.362 120.570 0.021 0.000 2.308 225 I HA 0.251 4.421 4.170 0.000 0.000 0.293 225 I C 0.723 176.853 176.117 0.020 0.000 1.078 225 I CA -0.747 60.559 61.300 0.009 0.000 1.292 225 I CB 0.761 38.757 38.000 -0.007 0.000 1.423 225 I HN 0.201 nan 8.210 nan 0.000 0.493 226 K N 0.000 120.408 120.400 0.014 0.000 2.780 226 K HA 0.000 4.320 4.320 0.000 0.000 0.191 226 K CA 0.000 56.293 56.287 0.010 0.000 0.838 226 K CB 0.000 32.504 32.500 0.006 0.000 1.064 226 K HN 0.000 nan 8.250 nan 0.000 0.543