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 3pd3_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRVLLIHSDY IEYEVKDKAL KNPEPISEDM KRGRMEEVLV AFISVEKVDE DATA SEQUENCE KNPEEVSLKA IEEISKVAEQ VKAENVFVYP FAHLSSELAK PSVAMDILNR DATA SEQUENCE VYQGLKERGF NVGKAPFGYY KAFKISCKGH PLAELSRTIV PEE 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 0.000 176.325 176.300 0.042 0.000 1.140 1 M CA 0.000 55.323 55.300 0.038 0.000 0.988 1 M CB 0.000 32.621 32.600 0.036 0.000 1.302 2 R N 2.903 123.437 120.500 0.057 0.000 2.494 2 R HA 0.816 4.326 4.340 -1.383 0.000 0.305 2 R C -1.551 174.791 176.300 0.070 0.000 0.959 2 R CA -0.873 55.261 56.100 0.058 0.000 0.864 2 R CB 2.457 32.796 30.300 0.065 0.000 1.159 2 R HN 0.503 nan 8.270 nan 0.000 0.446 3 V N 4.141 124.086 119.914 0.053 0.000 2.588 3 V HA 0.366 3.656 4.120 -1.383 0.000 0.304 3 V C -0.908 175.212 176.094 0.043 0.000 1.042 3 V CA -0.947 61.386 62.300 0.055 0.000 0.877 3 V CB 2.046 33.889 31.823 0.033 0.000 0.996 3 V HN 0.494 nan 8.190 nan 0.000 0.425 4 L N 6.319 127.579 121.223 0.062 0.000 2.298 4 L HA 0.638 4.148 4.340 -1.383 0.000 0.284 4 L C -0.869 176.053 176.870 0.088 0.000 1.013 4 L CA -0.011 54.861 54.840 0.053 0.000 0.824 4 L CB 1.199 43.254 42.059 -0.006 0.000 1.221 4 L HN 0.566 nan 8.230 nan 0.000 0.418 5 L N 6.467 127.715 121.223 0.041 0.000 2.272 5 L HA 0.533 4.043 4.340 -1.383 0.000 0.289 5 L C -0.750 176.142 176.870 0.037 0.000 1.032 5 L CA -0.470 54.379 54.840 0.015 0.000 0.810 5 L CB 1.402 43.454 42.059 -0.013 0.000 1.205 5 L HN 0.446 nan 8.230 nan 0.000 0.422 6 I N 2.893 123.488 120.570 0.040 0.000 2.448 6 I HA 0.193 3.533 4.170 -1.383 0.000 0.281 6 I C -0.177 175.985 176.117 0.075 0.000 1.027 6 I CA -0.610 60.727 61.300 0.062 0.000 1.111 6 I CB 1.198 39.265 38.000 0.110 0.000 1.236 6 I HN 0.527 nan 8.210 nan 0.000 0.452 7 H N 5.578 124.631 119.070 -0.028 0.000 2.878 7 H HA 0.462 5.051 4.556 0.056 0.000 0.290 7 H C -0.664 174.638 175.328 -0.045 0.000 1.065 7 H CA 0.103 56.138 56.048 -0.022 0.000 1.477 7 H CB 0.656 30.424 29.762 0.011 0.000 1.484 7 H HN 0.534 nan 8.280 nan 0.000 0.504 8 S N 3.762 119.401 115.700 -0.102 0.000 2.570 8 S HA 0.156 3.796 4.470 -1.383 0.000 0.286 8 S C 0.542 175.009 174.600 -0.221 0.000 1.099 8 S CA -0.925 57.150 58.200 -0.209 0.000 0.913 8 S CB 1.707 64.804 63.200 -0.171 0.000 1.085 8 S HN 0.673 nan 8.310 nan 0.000 0.480 9 D N 0.288 120.536 120.400 -0.254 0.000 2.178 9 D HA 0.032 3.842 4.640 -1.383 0.000 0.202 9 D C 0.102 176.414 176.300 0.020 0.000 0.974 9 D CA 1.859 55.788 54.000 -0.117 0.000 0.841 9 D CB 0.031 40.781 40.800 -0.083 0.000 0.953 9 D HN 0.685 nan 8.370 nan 0.000 0.478 10 Y N -1.595 118.687 120.300 -0.031 0.000 2.702 10 Y HA 0.541 4.269 4.550 -1.371 0.000 0.336 10 Y C -1.903 173.978 175.900 -0.031 0.000 1.203 10 Y CA -1.707 56.377 58.100 -0.027 0.000 1.072 10 Y CB 0.859 39.308 38.460 -0.018 0.000 1.327 10 Y HN -0.238 nan 8.280 nan 0.000 0.456 11 I N 1.368 122.051 120.570 0.188 0.000 2.607 11 I HA 0.589 3.929 4.170 -1.383 0.000 0.290 11 I C -1.625 174.548 176.117 0.093 0.000 1.129 11 I CA -0.761 60.586 61.300 0.078 0.000 1.042 11 I CB 2.093 39.954 38.000 -0.232 0.000 1.242 11 I HN 0.804 nan 8.210 nan 0.000 0.421 12 E N 6.475 126.805 120.200 0.216 0.000 2.272 12 E HA 0.481 4.001 4.350 -1.383 0.000 0.269 12 E C -1.957 174.818 176.600 0.291 0.000 0.877 12 E CA -0.684 55.796 56.400 0.132 0.000 0.755 12 E CB 2.753 32.498 29.700 0.076 0.000 1.192 12 E HN 0.529 nan 8.360 nan 0.000 0.422 13 Y N -0.641 119.762 120.300 0.173 0.000 2.581 13 Y HA 0.630 4.346 4.550 -1.389 0.000 0.345 13 Y C -1.070 174.929 175.900 0.164 0.000 1.036 13 Y CA -1.089 57.173 58.100 0.270 0.000 1.042 13 Y CB 1.744 40.416 38.460 0.353 0.000 1.289 13 Y HN 0.355 nan 8.280 nan 0.000 0.471 14 E N 2.577 122.977 120.200 0.334 0.000 2.265 14 E HA 0.451 3.971 4.350 -1.383 0.000 0.262 14 E C -1.720 175.037 176.600 0.260 0.000 0.889 14 E CA -0.771 55.731 56.400 0.170 0.000 0.789 14 E CB 2.243 31.997 29.700 0.091 0.000 1.221 14 E HN 0.742 nan 8.360 nan 0.000 0.414 15 V N 5.531 125.578 119.914 0.221 0.000 2.655 15 V HA 0.009 3.299 4.120 -1.383 0.000 0.300 15 V C 1.181 177.339 176.094 0.106 0.000 1.044 15 V CA 0.244 62.617 62.300 0.123 0.000 1.095 15 V CB 1.073 32.835 31.823 -0.102 0.000 0.952 15 V HN 0.668 nan 8.190 nan 0.000 0.485 16 K N 2.980 123.481 120.400 0.169 0.000 2.218 16 K HA 0.232 3.722 4.320 -1.383 0.000 0.222 16 K C 0.244 176.957 176.600 0.188 0.000 1.030 16 K CA 0.582 56.968 56.287 0.165 0.000 0.946 16 K CB 0.142 32.758 32.500 0.194 0.000 1.000 16 K HN 0.959 nan 8.250 nan 0.000 0.461 17 D N 0.288 120.871 120.400 0.304 0.000 2.596 17 D HA 0.090 3.900 4.640 -1.383 0.000 0.262 17 D C -0.914 175.631 176.300 0.408 0.000 1.210 17 D CA -0.622 53.574 54.000 0.326 0.000 0.873 17 D CB 1.565 42.510 40.800 0.242 0.000 1.408 17 D HN 0.037 nan 8.370 nan 0.000 0.441 18 K N -1.091 119.467 120.400 0.263 0.000 2.414 18 K HA 0.445 3.935 4.320 -1.383 0.000 0.272 18 K C 0.140 176.613 176.600 -0.211 0.000 0.993 18 K CA -0.184 56.035 56.287 -0.113 0.000 0.964 18 K CB 0.998 33.380 32.500 -0.197 0.000 0.925 18 K HN 0.423 nan 8.250 nan 0.000 0.487 19 A N 4.047 126.541 122.820 -0.544 0.000 2.431 19 A HA 0.279 3.769 4.320 -1.383 0.000 0.239 19 A C 0.210 177.553 177.584 -0.402 0.000 1.230 19 A CA -0.380 51.187 52.037 -0.783 0.000 0.928 19 A CB 0.164 18.384 19.000 -1.299 0.000 1.006 19 A HN 0.612 nan 8.150 nan 0.000 0.520 20 L N -1.536 119.488 121.223 -0.332 0.000 2.327 20 L HA 0.401 3.911 4.340 -1.383 0.000 0.258 20 L C 0.837 177.617 176.870 -0.150 0.000 1.024 20 L CA -0.864 53.850 54.840 -0.209 0.000 0.825 20 L CB 1.731 43.667 42.059 -0.206 0.000 1.386 20 L HN 0.026 nan 8.230 nan 0.000 0.417 21 K N 0.392 120.740 120.400 -0.087 0.000 2.057 21 K HA -0.060 3.430 4.320 -1.383 0.000 0.207 21 K C -0.049 176.514 176.600 -0.060 0.000 1.049 21 K CA 1.488 57.741 56.287 -0.057 0.000 0.931 21 K CB -0.019 32.462 32.500 -0.032 0.000 0.714 21 K HN 0.483 nan 8.250 nan 0.000 0.440 22 N N 1.545 120.209 118.700 -0.059 0.000 2.904 22 N HA 0.159 4.069 4.740 -1.383 0.000 0.257 22 N C -2.612 172.866 175.510 -0.054 0.000 1.363 22 N CA -1.040 51.983 53.050 -0.045 0.000 0.856 22 N CB 1.304 39.779 38.487 -0.020 0.000 1.166 22 N HN 0.096 nan 8.380 nan 0.000 0.499 23 P HA 0.060 nan 4.420 nan 0.000 0.277 23 P C -0.387 176.905 177.300 -0.014 0.000 1.271 23 P CA -0.401 62.578 63.100 -0.200 0.000 0.795 23 P CB 0.999 32.244 31.700 -0.759 0.000 1.101 24 E N 1.503 121.768 120.200 0.108 0.000 2.417 24 E HA 0.061 3.581 4.350 -1.383 0.000 0.261 24 E C -1.724 174.996 176.600 0.200 0.000 1.000 24 E CA -1.534 54.959 56.400 0.155 0.000 0.919 24 E CB 0.044 29.863 29.700 0.199 0.000 0.955 24 E HN 0.238 nan 8.360 nan 0.000 0.455 25 P HA 0.062 nan 4.420 nan 0.000 0.268 25 P C -0.419 176.952 177.300 0.118 0.000 1.205 25 P CA 0.333 63.507 63.100 0.123 0.000 0.771 25 P CB 0.390 32.130 31.700 0.068 0.000 0.858 26 I N -1.103 119.532 120.570 0.109 0.000 2.865 26 I HA 0.557 3.896 4.170 -1.383 0.000 0.302 26 I C -0.168 175.967 176.117 0.029 0.000 1.140 26 I CA -1.137 60.192 61.300 0.049 0.000 1.021 26 I CB 2.404 40.392 38.000 -0.020 0.000 1.233 26 I HN 0.273 nan 8.210 nan 0.000 0.427 27 S N 1.794 117.505 115.700 0.018 0.000 2.693 27 S HA 0.314 3.954 4.470 -1.383 0.000 0.276 27 S C 0.754 175.357 174.600 0.005 0.000 1.192 27 S CA -0.204 58.005 58.200 0.016 0.000 0.994 27 S CB 1.944 65.155 63.200 0.019 0.000 1.012 27 S HN 0.824 nan 8.310 nan 0.000 0.550 28 E N 1.346 121.549 120.200 0.005 0.000 2.118 28 E HA -0.220 3.300 4.350 -1.383 0.000 0.195 28 E C 1.512 178.108 176.600 -0.006 0.000 0.992 28 E CA 2.137 58.535 56.400 -0.003 0.000 0.804 28 E CB -0.454 29.246 29.700 0.000 0.000 0.741 28 E HN 0.809 nan 8.360 nan 0.000 0.458 29 D N -0.472 119.928 120.400 0.001 0.000 2.264 29 D HA -0.195 3.615 4.640 -1.383 0.000 0.208 29 D C 1.587 177.894 176.300 0.011 0.000 0.966 29 D CA 0.781 54.782 54.000 0.001 0.000 0.864 29 D CB -0.289 40.518 40.800 0.011 0.000 0.933 29 D HN 0.368 nan 8.370 nan 0.000 0.499 30 M N -0.018 119.596 119.600 0.023 0.000 2.595 30 M HA 0.069 3.719 4.480 -1.383 0.000 0.248 30 M C 1.782 178.134 176.300 0.087 0.000 1.119 30 M CA 0.391 55.731 55.300 0.065 0.000 1.079 30 M CB 0.175 32.800 32.600 0.041 0.000 1.472 30 M HN -0.150 nan 8.290 nan 0.000 0.501 31 K N 0.340 120.745 120.400 0.009 0.000 2.365 31 K HA 0.034 3.524 4.320 -1.383 0.000 0.199 31 K C 0.382 176.968 176.600 -0.023 0.000 1.045 31 K CA 0.706 56.991 56.287 -0.003 0.000 0.962 31 K CB 0.285 32.762 32.500 -0.038 0.000 0.759 31 K HN 0.317 nan 8.250 nan 0.000 0.469 32 R N -1.045 119.354 120.500 -0.169 0.000 2.808 32 R HA 0.528 4.038 4.340 -1.383 0.000 0.272 32 R C -0.753 175.143 176.300 -0.673 0.000 0.995 32 R CA -0.786 55.033 56.100 -0.468 0.000 0.917 32 R CB 2.388 32.542 30.300 -0.243 0.000 1.217 32 R HN 0.107 nan 8.270 nan 0.000 0.471 33 G N 0.577 108.791 108.800 -0.977 0.000 2.632 33 G HA2 0.512 3.642 3.960 -1.383 0.000 0.292 33 G HA3 0.512 3.642 3.960 -1.383 0.000 0.292 33 G C -1.910 172.821 174.900 -0.283 0.000 1.465 33 G CA -0.588 44.215 45.100 -0.494 0.000 0.824 33 G HN 0.444 nan 8.290 nan 0.000 0.509 34 R N 0.297 120.757 120.500 -0.067 0.000 2.643 34 R HA 0.734 4.244 4.340 -1.383 0.000 0.269 34 R C -1.751 174.558 176.300 0.015 0.000 1.037 34 R CA -0.836 55.234 56.100 -0.050 0.000 0.894 34 R CB 2.108 32.374 30.300 -0.058 0.000 1.238 34 R HN 0.703 nan 8.270 nan 0.000 0.459 35 M N 2.415 122.014 119.600 -0.002 0.000 2.470 35 M HA 0.414 4.064 4.480 -1.383 0.000 0.285 35 M C -1.686 174.662 176.300 0.081 0.000 1.213 35 M CA -0.449 54.892 55.300 0.068 0.000 0.901 35 M CB 2.595 35.270 32.600 0.125 0.000 1.718 35 M HN 0.657 nan 8.290 nan 0.000 0.469 36 E N 1.774 122.034 120.200 0.100 0.000 2.263 36 E HA 0.360 3.880 4.350 -1.383 0.000 0.264 36 E C -1.000 175.659 176.600 0.098 0.000 0.923 36 E CA -0.806 55.661 56.400 0.112 0.000 0.802 36 E CB 1.228 30.990 29.700 0.103 0.000 1.228 36 E HN 0.609 nan 8.360 nan 0.000 0.417 37 E N 0.038 120.284 120.200 0.077 0.000 2.273 37 E HA -0.173 3.346 4.350 -1.383 0.000 0.177 37 E C -1.206 175.471 176.600 0.127 0.000 1.511 37 E CA 0.594 57.039 56.400 0.076 0.000 0.675 37 E CB -1.249 28.506 29.700 0.092 0.000 1.094 37 E HN 0.271 nan 8.360 nan 0.000 0.348 38 V N 1.312 121.295 119.914 0.115 0.000 2.925 38 V HA 0.545 3.835 4.120 -1.383 0.000 0.311 38 V C -0.998 175.196 176.094 0.166 0.000 1.104 38 V CA -1.173 61.211 62.300 0.141 0.000 0.954 38 V CB 2.199 34.090 31.823 0.114 0.000 1.022 38 V HN 0.310 nan 8.190 nan 0.000 0.427 39 L N 6.901 128.196 121.223 0.120 0.000 2.261 39 L HA 0.575 4.085 4.340 -1.383 0.000 0.289 39 L C -0.468 176.398 176.870 -0.006 0.000 1.059 39 L CA 0.355 55.228 54.840 0.056 0.000 0.816 39 L CB 1.176 43.192 42.059 -0.070 0.000 1.191 39 L HN 0.527 nan 8.230 nan 0.000 0.431 40 V N 5.373 125.252 119.914 -0.058 0.000 2.432 40 V HA 0.602 3.891 4.120 -1.383 0.000 0.275 40 V C 0.590 176.509 176.094 -0.291 0.000 1.043 40 V CA -0.293 61.885 62.300 -0.202 0.000 0.925 40 V CB 0.961 32.535 31.823 -0.415 0.000 0.985 40 V HN 0.917 nan 8.190 nan 0.000 0.466 41 A N 5.867 128.534 122.820 -0.254 0.000 2.394 41 A HA 0.711 4.201 4.320 -1.383 0.000 0.333 41 A C -0.641 176.830 177.584 -0.188 0.000 1.397 41 A CA -0.385 51.548 52.037 -0.174 0.000 0.884 41 A CB -0.223 18.727 19.000 -0.085 0.000 1.147 41 A HN 0.600 nan 8.150 nan 0.000 0.505 42 F N 2.321 122.242 119.950 -0.047 0.000 2.445 42 F HA 0.441 4.139 4.527 -1.382 0.000 0.359 42 F C 0.409 176.226 175.800 0.029 0.000 1.101 42 F CA 0.084 58.050 58.000 -0.057 0.000 1.177 42 F CB 0.701 39.429 39.000 -0.454 0.000 1.110 42 F HN 0.347 nan 8.300 nan 0.000 0.522 43 I N 2.276 123.021 120.570 0.291 0.000 2.498 43 I HA 0.301 3.640 4.170 -1.383 0.000 0.290 43 I C -0.424 175.837 176.117 0.239 0.000 1.032 43 I CA -0.646 60.779 61.300 0.208 0.000 1.073 43 I CB 2.172 40.251 38.000 0.131 0.000 1.251 43 I HN 0.399 nan 8.210 nan 0.000 0.426 44 S N 5.269 121.080 115.700 0.185 0.000 2.596 44 S HA 0.523 4.163 4.470 -1.383 0.000 0.318 44 S C -0.672 173.990 174.600 0.103 0.000 1.097 44 S CA -0.532 57.761 58.200 0.154 0.000 1.080 44 S CB 1.005 64.295 63.200 0.149 0.000 0.991 44 S HN 0.307 nan 8.310 nan 0.000 0.471 45 V N 6.012 125.983 119.914 0.095 0.000 2.455 45 V HA 0.325 3.615 4.120 -1.383 0.000 0.273 45 V C 0.461 176.584 176.094 0.049 0.000 1.045 45 V CA -0.309 62.032 62.300 0.069 0.000 0.976 45 V CB 0.715 32.582 31.823 0.074 0.000 0.993 45 V HN 0.837 nan 8.190 nan 0.000 0.475 46 E N 2.943 123.165 120.200 0.037 0.000 2.280 46 E HA 0.271 3.791 4.350 -1.383 0.000 0.264 46 E C 0.480 177.091 176.600 0.017 0.000 1.064 46 E CA -0.809 55.606 56.400 0.025 0.000 0.900 46 E CB 1.252 30.967 29.700 0.025 0.000 1.123 46 E HN 0.433 nan 8.360 nan 0.000 0.418 47 K N 0.859 121.266 120.400 0.012 0.000 2.074 47 K HA -0.165 3.325 4.320 -1.383 0.000 0.209 47 K C 1.704 178.308 176.600 0.007 0.000 1.048 47 K CA 1.082 57.374 56.287 0.008 0.000 0.926 47 K CB -0.622 31.880 32.500 0.005 0.000 0.713 47 K HN 0.372 nan 8.250 nan 0.000 0.444 48 V N 1.279 121.199 119.914 0.009 0.000 2.568 48 V HA -0.245 3.045 4.120 -1.383 0.000 0.253 48 V C 0.863 176.962 176.094 0.007 0.000 1.072 48 V CA 2.356 64.661 62.300 0.008 0.000 1.084 48 V CB -0.436 31.393 31.823 0.010 0.000 0.676 48 V HN 0.394 nan 8.190 nan 0.000 0.469 49 D N -0.268 120.138 120.400 0.010 0.000 2.219 49 D HA -0.157 3.653 4.640 -1.383 0.000 0.205 49 D C 2.047 178.348 176.300 0.003 0.000 0.970 49 D CA 1.123 55.128 54.000 0.008 0.000 0.851 49 D CB -0.214 40.593 40.800 0.013 0.000 0.943 49 D HN 0.624 nan 8.370 nan 0.000 0.488 50 E N 0.610 120.811 120.200 0.001 0.000 2.267 50 E HA -0.163 3.357 4.350 -1.383 0.000 0.197 50 E C 1.703 178.301 176.600 -0.004 0.000 0.998 50 E CA 0.694 57.092 56.400 -0.003 0.000 0.830 50 E CB 0.029 29.728 29.700 -0.003 0.000 0.751 50 E HN 0.298 nan 8.360 nan 0.000 0.491 51 K N 0.201 120.601 120.400 -0.001 0.000 2.211 51 K HA -0.048 3.442 4.320 -1.383 0.000 0.203 51 K C 0.879 177.478 176.600 -0.003 0.000 1.050 51 K CA 0.630 56.916 56.287 -0.002 0.000 0.945 51 K CB 0.179 32.679 32.500 0.000 0.000 0.732 51 K HN -0.075 nan 8.250 nan 0.000 0.451 52 N N -0.802 117.896 118.700 -0.002 0.000 2.946 52 N HA 0.115 4.025 4.740 -1.383 0.000 0.213 52 N C -2.701 172.807 175.510 -0.003 0.000 1.440 52 N CA -1.093 51.955 53.050 -0.003 0.000 0.745 52 N CB 0.982 39.468 38.487 -0.001 0.000 1.471 52 N HN -0.249 nan 8.380 nan 0.000 0.569 53 P HA -0.138 nan 4.420 nan 0.000 0.215 53 P C 1.349 178.645 177.300 -0.007 0.000 1.157 53 P CA 2.378 65.472 63.100 -0.009 0.000 0.874 53 P CB 0.412 32.103 31.700 -0.016 0.000 0.790 54 E N 0.489 120.685 120.200 -0.007 0.000 2.058 54 E HA -0.291 3.229 4.350 -1.383 0.000 0.194 54 E C 2.065 178.664 176.600 -0.002 0.000 0.997 54 E CA 1.793 58.190 56.400 -0.006 0.000 0.801 54 E CB -1.596 28.100 29.700 -0.006 0.000 0.746 54 E HN 0.442 nan 8.360 nan 0.000 0.450 55 E N -0.325 119.874 120.200 -0.001 0.000 2.038 55 E HA -0.143 3.377 4.350 -1.383 0.000 0.195 55 E C 2.276 178.878 176.600 0.003 0.000 1.000 55 E CA 1.474 57.874 56.400 0.001 0.000 0.803 55 E CB -0.211 29.490 29.700 0.001 0.000 0.750 55 E HN 0.359 nan 8.360 nan 0.000 0.448 56 V N 0.302 120.218 119.914 0.003 0.000 2.407 56 V HA -0.234 3.056 4.120 -1.383 0.000 0.248 56 V C 2.120 178.218 176.094 0.007 0.000 1.055 56 V CA 2.363 64.667 62.300 0.006 0.000 1.049 56 V CB -0.266 31.562 31.823 0.008 0.000 0.662 56 V HN 0.273 nan 8.190 nan 0.000 0.455 57 S N 0.015 115.718 115.700 0.004 0.000 2.356 57 S HA -0.117 3.523 4.470 -1.383 0.000 0.223 57 S C 1.783 176.386 174.600 0.005 0.000 1.032 57 S CA 1.882 60.085 58.200 0.005 0.000 1.005 57 S CB -0.389 62.812 63.200 0.001 0.000 0.867 57 S HN 0.561 nan 8.310 nan 0.000 0.449 58 L N 1.172 122.398 121.223 0.004 0.000 2.046 58 L HA -0.160 3.350 4.340 -1.383 0.000 0.208 58 L C 2.438 179.313 176.870 0.007 0.000 1.077 58 L CA 1.344 56.187 54.840 0.005 0.000 0.747 58 L CB -0.412 41.649 42.059 0.003 0.000 0.896 58 L HN 0.260 nan 8.230 nan 0.000 0.432 59 K N -0.255 120.149 120.400 0.006 0.000 2.097 59 K HA -0.121 3.369 4.320 -1.383 0.000 0.205 59 K C 2.219 178.823 176.600 0.007 0.000 1.050 59 K CA 1.257 57.548 56.287 0.007 0.000 0.938 59 K CB -0.270 32.234 32.500 0.007 0.000 0.718 59 K HN 0.283 nan 8.250 nan 0.000 0.442 60 A N 1.610 124.434 122.820 0.007 0.000 1.877 60 A HA -0.151 3.339 4.320 -1.383 0.000 0.216 60 A C 2.149 179.732 177.584 -0.002 0.000 1.186 60 A CA 1.307 53.347 52.037 0.004 0.000 0.620 60 A CB -0.615 18.390 19.000 0.009 0.000 0.822 60 A HN 0.167 nan 8.150 nan 0.000 0.443 61 I N -0.628 119.944 120.570 0.003 0.000 2.208 61 I HA -0.264 3.076 4.170 -1.383 0.000 0.245 61 I C 2.562 178.688 176.117 0.015 0.000 1.097 61 I CA 1.858 63.162 61.300 0.006 0.000 1.363 61 I CB -0.278 37.731 38.000 0.015 0.000 1.051 61 I HN 0.454 nan 8.210 nan 0.000 0.413 62 E N 1.183 121.393 120.200 0.017 0.000 2.031 62 E HA -0.236 3.283 4.350 -1.383 0.000 0.193 62 E C 2.072 178.681 176.600 0.014 0.000 0.994 62 E CA 1.498 57.912 56.400 0.023 0.000 0.800 62 E CB -0.041 29.669 29.700 0.017 0.000 0.752 62 E HN 0.283 nan 8.360 nan 0.000 0.447 63 E N 0.314 120.516 120.200 0.003 0.000 2.051 63 E HA -0.164 3.356 4.350 -1.383 0.000 0.192 63 E C 2.371 178.958 176.600 -0.023 0.000 0.991 63 E CA 1.219 57.616 56.400 -0.005 0.000 0.799 63 E CB -0.356 29.342 29.700 -0.004 0.000 0.748 63 E HN 0.451 nan 8.360 nan 0.000 0.449 64 I N 0.970 121.516 120.570 -0.039 0.000 2.226 64 I HA -0.246 3.094 4.170 -1.383 0.000 0.245 64 I C 2.375 178.415 176.117 -0.130 0.000 1.100 64 I CA 0.906 62.154 61.300 -0.088 0.000 1.374 64 I CB -0.253 37.685 38.000 -0.104 0.000 1.057 64 I HN -0.038 nan 8.210 nan 0.000 0.413 65 S N 0.631 116.288 115.700 -0.072 0.000 2.368 65 S HA -0.184 3.456 4.470 -1.383 0.000 0.225 65 S C 1.942 176.581 174.600 0.065 0.000 1.030 65 S CA 1.332 59.543 58.200 0.018 0.000 0.999 65 S CB -0.172 63.152 63.200 0.206 0.000 0.844 65 S HN 0.379 nan 8.310 nan 0.000 0.459 66 K N 0.637 121.056 120.400 0.032 0.000 2.057 66 K HA -0.036 3.454 4.320 -1.383 0.000 0.207 66 K C 2.033 178.634 176.600 0.001 0.000 1.049 66 K CA 1.188 57.492 56.287 0.027 0.000 0.931 66 K CB -0.349 32.159 32.500 0.015 0.000 0.714 66 K HN 0.154 nan 8.250 nan 0.000 0.440 67 V N 1.377 121.271 119.914 -0.033 0.000 2.307 67 V HA -0.246 3.044 4.120 -1.383 0.000 0.245 67 V C 2.350 178.390 176.094 -0.089 0.000 1.045 67 V CA 1.982 64.248 62.300 -0.057 0.000 1.024 67 V CB -0.727 31.055 31.823 -0.068 0.000 0.651 67 V HN 0.363 nan 8.190 nan 0.000 0.449 68 A N 0.123 122.870 122.820 -0.121 0.000 1.917 68 A HA -0.287 3.203 4.320 -1.383 0.000 0.219 68 A C 2.338 179.917 177.584 -0.007 0.000 1.182 68 A CA 2.707 54.658 52.037 -0.143 0.000 0.633 68 A CB -0.868 17.921 19.000 -0.352 0.000 0.819 68 A HN 0.639 nan 8.150 nan 0.000 0.448 69 E N -0.594 119.648 120.200 0.070 0.000 2.051 69 E HA -0.251 3.269 4.350 -1.383 0.000 0.192 69 E C 2.030 178.641 176.600 0.018 0.000 0.991 69 E CA 1.484 57.933 56.400 0.082 0.000 0.799 69 E CB -0.792 28.961 29.700 0.089 0.000 0.748 69 E HN 0.756 nan 8.360 nan 0.000 0.449 70 Q N -0.239 119.557 119.800 -0.007 0.000 2.096 70 Q HA -0.119 3.390 4.340 -1.383 0.000 0.204 70 Q C 2.564 178.538 176.000 -0.044 0.000 0.982 70 Q CA 2.305 58.096 55.803 -0.020 0.000 0.850 70 Q CB -0.348 28.376 28.738 -0.022 0.000 0.901 70 Q HN 0.721 nan 8.270 nan 0.000 0.422 71 V N -2.294 117.555 119.914 -0.107 0.000 3.623 71 V HA 0.094 3.384 4.120 -1.383 0.000 0.271 71 V C 0.066 176.074 176.094 -0.143 0.000 1.248 71 V CA 0.006 62.194 62.300 -0.186 0.000 1.156 71 V CB -0.197 31.325 31.823 -0.501 0.000 0.870 71 V HN 0.150 nan 8.190 nan 0.000 0.453 72 K N -0.584 119.780 120.400 -0.060 0.000 3.125 72 K HA -0.144 3.346 4.320 -1.383 0.000 0.268 72 K C 0.168 176.795 176.600 0.044 0.000 1.078 72 K CA 1.170 57.465 56.287 0.013 0.000 0.775 72 K CB -2.545 29.975 32.500 0.032 0.000 1.253 72 K HN 1.108 nan 8.250 nan 0.000 0.486 73 A N 0.507 123.333 122.820 0.011 0.000 2.303 73 A HA 0.564 4.054 4.320 -1.383 0.000 0.317 73 A C 0.954 178.651 177.584 0.188 0.000 1.149 73 A CA -0.497 51.588 52.037 0.080 0.000 0.822 73 A CB 0.649 19.639 19.000 -0.017 0.000 1.131 73 A HN 0.145 nan 8.150 nan 0.000 0.493 74 E N 0.722 121.048 120.200 0.209 0.000 2.490 74 E HA 0.055 3.575 4.350 -1.383 0.000 0.209 74 E C -0.489 176.289 176.600 0.298 0.000 0.971 74 E CA 0.347 56.926 56.400 0.299 0.000 0.988 74 E CB 0.267 30.072 29.700 0.175 0.000 1.029 74 E HN 0.789 nan 8.360 nan 0.000 0.496 75 N N 0.432 119.245 118.700 0.188 0.000 2.400 75 N HA 0.390 4.300 4.740 -1.383 0.000 0.288 75 N C -1.061 174.500 175.510 0.084 0.000 1.024 75 N CA -0.343 52.801 53.050 0.156 0.000 0.894 75 N CB 2.501 41.081 38.487 0.155 0.000 1.173 75 N HN -0.256 nan 8.380 nan 0.000 0.487 76 V N 2.249 122.200 119.914 0.062 0.000 2.709 76 V HA 0.464 3.754 4.120 -1.383 0.000 0.308 76 V C -1.232 174.935 176.094 0.122 0.000 1.062 76 V CA -0.796 61.500 62.300 -0.007 0.000 0.901 76 V CB 1.678 33.376 31.823 -0.208 0.000 1.003 76 V HN 0.561 nan 8.190 nan 0.000 0.425 77 F N 3.812 123.741 119.950 -0.036 0.000 2.507 77 F HA 0.674 4.367 4.527 -1.389 0.000 0.328 77 F C -0.328 175.443 175.800 -0.048 0.000 1.136 77 F CA -0.605 57.394 58.000 -0.002 0.000 0.930 77 F CB 1.713 40.718 39.000 0.007 0.000 1.166 77 F HN 0.271 nan 8.300 nan 0.000 0.436 78 V N 7.278 126.946 119.914 -0.411 0.000 2.408 78 V HA 0.081 3.370 4.120 -1.383 0.000 0.267 78 V C -0.885 175.028 176.094 -0.302 0.000 1.047 78 V CA -0.338 61.812 62.300 -0.249 0.000 0.937 78 V CB 0.496 32.224 31.823 -0.159 0.000 0.999 78 V HN 0.671 nan 8.190 nan 0.000 0.472 79 Y N 7.563 127.766 120.300 -0.162 0.000 2.464 79 Y HA 0.439 4.159 4.550 -1.384 0.000 0.326 79 Y C -2.331 173.635 175.900 0.109 0.000 0.969 79 Y CA -2.744 55.344 58.100 -0.019 0.000 1.270 79 Y CB 2.015 40.421 38.460 -0.091 0.000 1.103 79 Y HN 0.533 nan 8.280 nan 0.000 0.491 80 P HA -0.017 nan 4.420 nan 0.000 0.261 80 P C -1.139 176.383 177.300 0.370 0.000 1.203 80 P CA 0.773 63.970 63.100 0.161 0.000 0.767 80 P CB -0.005 31.701 31.700 0.010 0.000 0.785 81 F N 3.499 123.600 119.950 0.251 0.000 2.809 81 F HA 0.468 4.170 4.527 -1.376 0.000 0.369 81 F C 1.136 177.022 175.800 0.144 0.000 1.225 81 F CA -0.539 57.627 58.000 0.277 0.000 1.201 81 F CB 0.482 39.692 39.000 0.350 0.000 1.527 81 F HN 0.313 nan 8.300 nan 0.000 0.565 82 A N 1.754 124.582 122.820 0.015 0.000 1.917 82 A HA -0.247 3.242 4.320 -1.383 0.000 0.219 82 A C 1.458 178.970 177.584 -0.120 0.000 1.182 82 A CA 1.858 53.840 52.037 -0.091 0.000 0.633 82 A CB -0.872 17.967 19.000 -0.268 0.000 0.819 82 A HN 0.810 nan 8.150 nan 0.000 0.448 83 H N -0.587 118.432 119.070 -0.085 0.000 2.574 83 H HA 0.222 3.947 4.556 -1.385 0.000 0.277 83 H C 1.281 176.718 175.328 0.181 0.000 1.058 83 H CA 0.220 56.266 56.048 -0.004 0.000 1.171 83 H CB -0.295 29.403 29.762 -0.108 0.000 1.304 83 H HN 0.381 nan 8.280 nan 0.000 0.620 84 L N -1.130 120.308 121.223 0.359 0.000 2.418 84 L HA 0.045 3.554 4.340 -1.383 0.000 0.218 84 L C 0.870 177.833 176.870 0.155 0.000 1.125 84 L CA 0.265 55.281 54.840 0.295 0.000 0.835 84 L CB 0.299 42.517 42.059 0.267 0.000 0.953 84 L HN 0.165 nan 8.230 nan 0.000 0.454 85 S N -2.595 113.172 115.700 0.111 0.000 2.661 85 S HA 0.377 4.017 4.470 -1.383 0.000 0.285 85 S C 0.600 175.217 174.600 0.028 0.000 1.138 85 S CA -0.481 57.756 58.200 0.061 0.000 0.855 85 S CB 2.038 65.268 63.200 0.049 0.000 1.136 85 S HN -0.030 nan 8.310 nan 0.000 0.484 86 S N 0.760 116.474 115.700 0.023 0.000 2.499 86 S HA 0.273 3.913 4.470 -1.383 0.000 0.225 86 S C 0.726 175.324 174.600 -0.004 0.000 1.050 86 S CA 0.588 58.795 58.200 0.011 0.000 0.928 86 S CB 0.112 63.326 63.200 0.023 0.000 0.803 86 S HN 0.935 nan 8.310 nan 0.000 0.506 87 E N 1.954 122.155 120.200 0.002 0.000 1.998 87 E HA 0.556 4.076 4.350 -1.383 0.000 0.257 87 E C -0.376 176.222 176.600 -0.004 0.000 1.038 87 E CA -0.291 56.109 56.400 -0.000 0.000 0.869 87 E CB -0.467 29.237 29.700 0.006 0.000 1.135 87 E HN 0.392 nan 8.360 nan 0.000 0.430 88 L N 1.065 122.277 121.223 -0.018 0.000 2.395 88 L HA 0.642 4.152 4.340 -1.383 0.000 0.269 88 L C 1.034 177.903 176.870 -0.001 0.000 1.133 88 L CA -0.780 54.050 54.840 -0.017 0.000 0.812 88 L CB 1.560 43.589 42.059 -0.051 0.000 1.125 88 L HN 0.628 nan 8.230 nan 0.000 0.452 89 A N 3.142 125.970 122.820 0.014 0.000 2.304 89 A HA 0.254 3.744 4.320 -1.383 0.000 0.271 89 A C 0.045 177.643 177.584 0.024 0.000 1.091 89 A CA -0.497 51.550 52.037 0.017 0.000 0.812 89 A CB 0.397 19.410 19.000 0.022 0.000 1.056 89 A HN 0.757 nan 8.150 nan 0.000 0.489 90 K N 1.723 122.132 120.400 0.014 0.000 2.527 90 K HA 0.032 3.522 4.320 -1.383 0.000 0.278 90 K C -1.387 175.236 176.600 0.038 0.000 0.981 90 K CA -0.771 55.526 56.287 0.016 0.000 1.009 90 K CB 0.559 33.059 32.500 0.000 0.000 0.895 90 K HN 0.458 nan 8.250 nan 0.000 0.493 91 P HA -0.237 nan 4.420 nan 0.000 0.216 91 P C 1.100 178.383 177.300 -0.028 0.000 1.153 91 P CA 1.763 64.962 63.100 0.166 0.000 0.858 91 P CB -0.011 31.808 31.700 0.198 0.000 0.789 92 S N -0.206 115.462 115.700 -0.052 0.000 2.359 92 S HA -0.128 3.512 4.470 -1.383 0.000 0.224 92 S C 2.160 176.675 174.600 -0.141 0.000 1.035 92 S CA 1.758 59.890 58.200 -0.113 0.000 1.018 92 S CB -1.855 61.306 63.200 -0.066 0.000 0.876 92 S HN 0.010 nan 8.310 nan 0.000 0.448 93 V N 2.645 122.509 119.914 -0.084 0.000 2.358 93 V HA -0.044 3.246 4.120 -1.383 0.000 0.246 93 V C 3.156 179.195 176.094 -0.092 0.000 1.047 93 V CA 1.470 63.726 62.300 -0.073 0.000 1.035 93 V CB -1.573 30.230 31.823 -0.034 0.000 0.658 93 V HN 0.672 nan 8.190 nan 0.000 0.452 94 A N -0.459 122.318 122.820 -0.072 0.000 1.883 94 A HA -0.284 3.206 4.320 -1.383 0.000 0.217 94 A C 2.300 179.742 177.584 -0.236 0.000 1.186 94 A CA 2.439 54.457 52.037 -0.031 0.000 0.624 94 A CB -0.539 18.580 19.000 0.198 0.000 0.822 94 A HN 0.483 nan 8.150 nan 0.000 0.444 95 M N -0.784 118.415 119.600 -0.669 0.000 2.117 95 M HA -0.201 3.449 4.480 -1.383 0.000 0.262 95 M C 1.861 177.932 176.300 -0.383 0.000 1.065 95 M CA 2.466 57.226 55.300 -0.901 0.000 1.114 95 M CB -0.288 31.638 32.600 -1.123 0.000 1.361 95 M HN 0.542 nan 8.290 nan 0.000 0.408 96 D N 0.101 120.346 120.400 -0.259 0.000 2.097 96 D HA -0.155 3.655 4.640 -1.383 0.000 0.195 96 D C 1.736 177.981 176.300 -0.092 0.000 0.989 96 D CA 1.512 55.425 54.000 -0.144 0.000 0.827 96 D CB -0.097 40.639 40.800 -0.107 0.000 0.966 96 D HN 0.438 nan 8.370 nan 0.000 0.456 97 I N -0.035 120.487 120.570 -0.080 0.000 2.252 97 I HA -0.218 3.122 4.170 -1.383 0.000 0.245 97 I C 2.300 178.405 176.117 -0.019 0.000 1.102 97 I CA 0.602 61.881 61.300 -0.035 0.000 1.385 97 I CB -0.171 37.818 38.000 -0.018 0.000 1.064 97 I HN 0.140 nan 8.210 nan 0.000 0.414 98 L N 0.468 121.671 121.223 -0.033 0.000 2.083 98 L HA -0.231 3.279 4.340 -1.383 0.000 0.209 98 L C 2.248 179.122 176.870 0.007 0.000 1.083 98 L CA 1.260 56.098 54.840 -0.003 0.000 0.752 98 L CB -0.685 41.380 42.059 0.009 0.000 0.899 98 L HN 0.320 nan 8.230 nan 0.000 0.433 99 N N 0.202 118.888 118.700 -0.024 0.000 2.188 99 N HA -0.166 3.744 4.740 -1.383 0.000 0.184 99 N C 2.165 177.725 175.510 0.082 0.000 1.018 99 N CA 1.705 54.778 53.050 0.039 0.000 0.858 99 N CB -0.454 38.024 38.487 -0.014 0.000 0.989 99 N HN 0.297 nan 8.380 nan 0.000 0.426 100 R N 0.983 121.499 120.500 0.026 0.000 2.081 100 R HA 0.007 3.517 4.340 -1.383 0.000 0.235 100 R C 2.445 178.760 176.300 0.025 0.000 1.131 100 R CA 1.621 57.732 56.100 0.017 0.000 0.960 100 R CB -1.557 28.743 30.300 -0.001 0.000 0.856 100 R HN 0.141 nan 8.270 nan 0.000 0.436 101 V N -0.308 119.627 119.914 0.035 0.000 2.295 101 V HA -0.237 3.053 4.120 -1.383 0.000 0.246 101 V C 2.357 178.481 176.094 0.051 0.000 1.049 101 V CA 1.894 64.213 62.300 0.033 0.000 1.024 101 V CB -0.772 31.069 31.823 0.030 0.000 0.648 101 V HN 0.692 nan 8.190 nan 0.000 0.447 102 Y N 1.166 121.433 120.300 -0.055 0.000 2.081 102 Y HA -0.288 3.429 4.550 -1.388 0.000 0.280 102 Y C 2.673 178.553 175.900 -0.034 0.000 1.163 102 Y CA 2.040 60.100 58.100 -0.066 0.000 1.135 102 Y CB -0.387 38.020 38.460 -0.088 0.000 0.970 102 Y HN 0.212 nan 8.280 nan 0.000 0.498 103 Q N -0.201 119.515 119.800 -0.141 0.000 2.119 103 Q HA -0.066 3.444 4.340 -1.383 0.000 0.201 103 Q C 2.574 178.493 176.000 -0.136 0.000 0.972 103 Q CA 1.274 56.946 55.803 -0.218 0.000 0.847 103 Q CB -1.005 27.690 28.738 -0.072 0.000 0.903 103 Q HN 0.666 nan 8.270 nan 0.000 0.433 104 G N 0.894 109.657 108.800 -0.062 0.000 2.422 104 G HA2 -0.202 2.928 3.960 -1.383 0.000 0.218 104 G HA3 -0.202 2.928 3.960 -1.383 0.000 0.218 104 G C 1.562 176.458 174.900 -0.006 0.000 1.146 104 G CA 0.459 45.544 45.100 -0.027 0.000 0.769 104 G HN 0.255 nan 8.290 nan 0.000 0.547 105 L N -0.178 121.036 121.223 -0.016 0.000 2.093 105 L HA -0.024 3.486 4.340 -1.383 0.000 0.208 105 L C 2.953 179.881 176.870 0.097 0.000 1.085 105 L CA 1.148 56.027 54.840 0.066 0.000 0.755 105 L CB -0.275 41.773 42.059 -0.017 0.000 0.904 105 L HN 0.173 nan 8.230 nan 0.000 0.435 106 K N 0.190 120.540 120.400 -0.083 0.000 2.097 106 K HA -0.193 3.297 4.320 -1.383 0.000 0.206 106 K C 1.928 178.498 176.600 -0.051 0.000 1.049 106 K CA 1.394 57.622 56.287 -0.098 0.000 0.933 106 K CB -0.116 32.232 32.500 -0.254 0.000 0.717 106 K HN 0.349 nan 8.250 nan 0.000 0.442 107 E N 0.281 120.450 120.200 -0.052 0.000 2.204 107 E HA -0.134 3.386 4.350 -1.383 0.000 0.195 107 E C 1.769 178.347 176.600 -0.037 0.000 0.990 107 E CA 0.611 56.986 56.400 -0.042 0.000 0.821 107 E CB 0.156 29.836 29.700 -0.034 0.000 0.750 107 E HN 0.118 nan 8.360 nan 0.000 0.477 108 R N -0.664 119.834 120.500 -0.004 0.000 2.276 108 R HA 0.023 3.532 4.340 -1.383 0.000 0.203 108 R C 1.403 177.557 176.300 -0.243 0.000 1.017 108 R CA 0.893 56.955 56.100 -0.063 0.000 1.010 108 R CB 0.233 30.588 30.300 0.092 0.000 0.900 108 R HN 0.350 nan 8.270 nan 0.000 0.469 109 G N -0.073 108.622 108.800 -0.174 0.000 2.179 109 G HA2 -0.238 2.892 3.960 -1.383 0.000 0.220 109 G HA3 -0.238 2.892 3.960 -1.383 0.000 0.220 109 G C 0.009 174.775 174.900 -0.223 0.000 0.990 109 G CA -0.435 44.537 45.100 -0.213 0.000 0.646 109 G HN 0.177 nan 8.290 nan 0.000 0.517 110 F N 0.889 120.819 119.950 -0.033 0.000 2.406 110 F HA 0.539 4.235 4.527 -1.384 0.000 0.327 110 F C 0.853 176.643 175.800 -0.017 0.000 1.153 110 F CA -0.599 57.389 58.000 -0.018 0.000 1.218 110 F CB 0.615 39.604 39.000 -0.018 0.000 1.215 110 F HN 0.065 nan 8.300 nan 0.000 0.570 111 N N 1.089 119.936 118.700 0.244 0.000 2.420 111 N HA 0.381 4.291 4.740 -1.383 0.000 0.249 111 N C -1.621 173.986 175.510 0.161 0.000 1.033 111 N CA -0.119 53.022 53.050 0.153 0.000 0.944 111 N CB 0.504 39.075 38.487 0.140 0.000 1.113 111 N HN 0.285 nan 8.380 nan 0.000 0.502 112 V N 1.767 121.752 119.914 0.118 0.000 2.555 112 V HA 0.808 4.098 4.120 -1.383 0.000 0.302 112 V C 0.942 177.179 176.094 0.239 0.000 1.038 112 V CA -0.919 61.456 62.300 0.126 0.000 0.887 112 V CB 1.396 33.218 31.823 -0.002 0.000 0.991 112 V HN 0.681 nan 8.190 nan 0.000 0.434 113 G N 2.547 111.465 108.800 0.197 0.000 2.568 113 G HA2 0.778 3.908 3.960 -1.383 0.000 0.313 113 G HA3 0.778 3.908 3.960 -1.383 0.000 0.313 113 G C -1.243 173.315 174.900 -0.569 0.000 1.227 113 G CA -0.716 44.427 45.100 0.071 0.000 0.979 113 G HN 0.697 nan 8.290 nan 0.000 0.486 114 K N -0.652 119.260 120.400 -0.813 0.000 2.546 114 K HA 0.615 4.105 4.320 -1.383 0.000 0.264 114 K C -0.849 175.307 176.600 -0.740 0.000 0.937 114 K CA -0.705 54.944 56.287 -1.063 0.000 0.833 114 K CB 2.201 34.106 32.500 -0.992 0.000 1.378 114 K HN 0.769 nan 8.250 nan 0.000 0.432 115 A N 3.451 125.835 122.820 -0.726 0.000 2.295 115 A HA 0.645 4.135 4.320 -1.383 0.000 0.318 115 A C -2.476 174.838 177.584 -0.450 0.000 1.134 115 A CA -1.661 49.972 52.037 -0.674 0.000 0.827 115 A CB 0.351 18.725 19.000 -1.043 0.000 1.136 115 A HN 0.522 nan 8.150 nan 0.000 0.493 116 P HA 0.090 nan 4.420 nan 0.000 0.269 116 P C -0.822 176.519 177.300 0.068 0.000 1.209 116 P CA 0.274 63.340 63.100 -0.057 0.000 0.776 116 P CB 0.343 32.022 31.700 -0.035 0.000 0.876 117 F N 1.603 121.554 119.950 0.002 0.000 2.394 117 F HA 0.494 4.190 4.527 -1.386 0.000 0.340 117 F C 1.192 176.941 175.800 -0.086 0.000 1.105 117 F CA 1.058 59.031 58.000 -0.045 0.000 1.124 117 F CB 0.752 39.701 39.000 -0.085 0.000 1.145 117 F HN 0.678 nan 8.300 nan 0.000 0.505 118 G N 3.369 111.685 108.800 -0.806 0.000 2.134 118 G HA2 -0.259 2.871 3.960 -1.383 0.000 0.209 118 G HA3 -0.259 2.871 3.960 -1.383 0.000 0.209 118 G C -0.950 173.460 174.900 -0.817 0.000 0.993 118 G CA -0.115 44.524 45.100 -0.768 0.000 0.669 118 G HN 0.701 nan 8.290 nan 0.000 0.519 119 Y N -1.464 118.636 120.300 -0.334 0.000 2.602 119 Y HA 0.705 4.425 4.550 -1.384 0.000 0.342 119 Y C 0.049 175.809 175.900 -0.235 0.000 1.029 119 Y CA -1.576 56.380 58.100 -0.240 0.000 1.080 119 Y CB 1.086 39.492 38.460 -0.089 0.000 1.284 119 Y HN 0.077 nan 8.280 nan 0.000 0.485 120 Y N 1.500 121.899 120.300 0.166 0.000 2.316 120 Y HA 0.446 4.165 4.550 -1.385 0.000 0.331 120 Y C -0.227 175.770 175.900 0.163 0.000 1.083 120 Y CA -0.768 57.398 58.100 0.110 0.000 1.206 120 Y CB 0.851 39.358 38.460 0.079 0.000 1.195 120 Y HN 0.244 nan 8.280 nan 0.000 0.497 121 K N 2.206 122.810 120.400 0.340 0.000 2.468 121 K HA 0.791 4.281 4.320 -1.383 0.000 0.252 121 K C -1.053 175.792 176.600 0.408 0.000 0.932 121 K CA -1.015 55.483 56.287 0.353 0.000 0.794 121 K CB 2.338 35.042 32.500 0.340 0.000 1.241 121 K HN 0.656 nan 8.250 nan 0.000 0.428 122 A N 2.584 125.609 122.820 0.342 0.000 2.293 122 A HA 0.814 4.304 4.320 -1.383 0.000 0.302 122 A C -0.755 177.091 177.584 0.436 0.000 1.119 122 A CA -0.364 51.829 52.037 0.260 0.000 0.823 122 A CB 0.028 19.108 19.000 0.134 0.000 1.097 122 A HN 0.674 nan 8.150 nan 0.000 0.491 123 F N -0.947 119.153 119.950 0.251 0.000 2.668 123 F HA 0.788 4.483 4.527 -1.385 0.000 0.309 123 F C -1.014 174.895 175.800 0.181 0.000 1.117 123 F CA -1.108 57.060 58.000 0.280 0.000 0.951 123 F CB 1.517 40.741 39.000 0.373 0.000 1.323 123 F HN 0.453 nan 8.300 nan 0.000 0.451 124 K N 3.052 123.709 120.400 0.428 0.000 2.427 124 K HA 0.757 4.247 4.320 -1.383 0.000 0.252 124 K C -1.740 175.140 176.600 0.467 0.000 0.931 124 K CA -0.748 55.725 56.287 0.310 0.000 0.793 124 K CB 2.983 35.638 32.500 0.257 0.000 1.211 124 K HN 0.837 nan 8.250 nan 0.000 0.426 125 I N 0.340 121.096 120.570 0.310 0.000 2.894 125 I HA 0.349 3.688 4.170 -1.383 0.000 0.302 125 I C -1.497 174.477 176.117 -0.238 0.000 1.188 125 I CA -0.417 60.919 61.300 0.060 0.000 1.014 125 I CB 2.377 40.507 38.000 0.216 0.000 1.242 125 I HN 0.573 nan 8.210 nan 0.000 0.430 126 S N 6.116 121.446 115.700 -0.617 0.000 2.774 126 S HA 0.345 3.985 4.470 -1.383 0.000 0.297 126 S C -0.929 173.456 174.600 -0.357 0.000 1.143 126 S CA -0.504 57.376 58.200 -0.533 0.000 1.090 126 S CB 0.652 63.331 63.200 -0.868 0.000 1.019 126 S HN 0.728 nan 8.310 nan 0.000 0.482 127 C N 5.818 124.992 119.300 -0.210 0.000 2.514 127 C HA 0.444 4.074 4.460 -1.383 0.000 0.392 127 C C 1.697 176.556 174.990 -0.218 0.000 1.294 127 C CA -0.215 58.700 59.018 -0.171 0.000 1.957 127 C CB -0.465 27.215 27.740 -0.100 0.000 2.541 127 C HN 1.093 nan 8.230 nan 0.000 0.569 128 K N 3.037 123.273 120.400 -0.273 0.000 2.209 128 K HA 0.038 3.528 4.320 -1.383 0.000 0.204 128 K C 1.667 177.923 176.600 -0.574 0.000 1.048 128 K CA 1.252 57.278 56.287 -0.435 0.000 0.940 128 K CB -0.206 32.019 32.500 -0.459 0.000 0.729 128 K HN 1.180 nan 8.250 nan 0.000 0.451 129 G N 1.758 110.360 108.800 -0.331 0.000 2.155 129 G HA2 -0.241 2.889 3.960 -1.383 0.000 0.257 129 G HA3 -0.241 2.889 3.960 -1.383 0.000 0.257 129 G C -0.065 174.727 174.900 -0.180 0.000 0.983 129 G CA 0.357 45.321 45.100 -0.227 0.000 0.676 129 G HN 0.328 nan 8.290 nan 0.000 0.528 130 H N 0.448 119.529 119.070 0.018 0.000 2.505 130 H HA 0.417 4.111 4.556 -1.436 0.000 0.358 130 H C -1.995 173.355 175.328 0.037 0.000 1.304 130 H CA -1.771 54.296 56.048 0.031 0.000 1.393 130 H CB -0.138 29.656 29.762 0.052 0.000 1.591 130 H HN 0.085 nan 8.280 nan 0.000 0.595 131 P HA -0.031 nan 4.420 nan 0.000 0.267 131 P C 0.197 177.557 177.300 0.100 0.000 1.200 131 P CA 0.028 63.186 63.100 0.098 0.000 0.772 131 P CB 0.444 32.186 31.700 0.070 0.000 0.855 132 L N 0.300 121.561 121.223 0.063 0.000 5.051 132 L HA -0.302 3.208 4.340 -1.383 0.000 0.432 132 L C 1.570 178.479 176.870 0.066 0.000 1.055 132 L CA 1.684 56.553 54.840 0.048 0.000 1.095 132 L CB -2.498 39.579 42.059 0.030 0.000 1.957 132 L HN 0.489 nan 8.230 nan 0.000 0.727 133 A N -0.974 121.905 122.820 0.100 0.000 2.168 133 A HA 0.086 3.576 4.320 -1.383 0.000 0.215 133 A C 0.828 178.454 177.584 0.069 0.000 1.152 133 A CA 1.330 53.442 52.037 0.125 0.000 0.716 133 A CB -0.152 18.899 19.000 0.085 0.000 0.794 133 A HN 0.564 nan 8.150 nan 0.000 0.465 134 E N -0.350 119.873 120.200 0.039 0.000 2.283 134 E HA 0.631 4.151 4.350 -1.383 0.000 0.258 134 E C -1.622 174.987 176.600 0.015 0.000 0.893 134 E CA -0.229 56.184 56.400 0.021 0.000 0.798 134 E CB 1.607 31.311 29.700 0.006 0.000 1.242 134 E HN 0.286 nan 8.360 nan 0.000 0.414 135 L N 1.524 122.755 121.223 0.013 0.000 2.434 135 L HA 0.585 4.095 4.340 -1.383 0.000 0.260 135 L C -0.396 176.478 176.870 0.006 0.000 0.983 135 L CA -0.921 53.923 54.840 0.007 0.000 0.820 135 L CB 2.309 44.369 42.059 0.003 0.000 1.361 135 L HN 0.517 nan 8.230 nan 0.000 0.410 136 S N 1.214 116.917 115.700 0.005 0.000 2.599 136 S HA 0.813 4.453 4.470 -1.383 0.000 0.294 136 S C -0.912 173.694 174.600 0.009 0.000 1.094 136 S CA -1.025 57.180 58.200 0.008 0.000 0.931 136 S CB 2.712 65.915 63.200 0.006 0.000 1.093 136 S HN 0.535 nan 8.310 nan 0.000 0.488 137 R N 0.870 121.378 120.500 0.013 0.000 2.564 137 R HA 0.517 4.027 4.340 -1.383 0.000 0.284 137 R C -1.371 174.940 176.300 0.019 0.000 1.031 137 R CA -0.443 55.665 56.100 0.013 0.000 0.904 137 R CB 2.000 32.306 30.300 0.009 0.000 1.199 137 R HN 0.807 nan 8.270 nan 0.000 0.443 138 T N 4.253 118.818 114.554 0.017 0.000 2.821 138 T HA 0.509 4.029 4.350 -1.383 0.000 0.307 138 T C 0.395 175.105 174.700 0.017 0.000 1.034 138 T CA -0.367 61.744 62.100 0.019 0.000 0.953 138 T CB 0.440 69.318 68.868 0.018 0.000 0.968 138 T HN 0.328 nan 8.240 nan 0.000 0.462 139 I N 3.722 124.303 120.570 0.018 0.000 2.328 139 I HA 0.463 3.803 4.170 -1.383 0.000 0.287 139 I C -0.507 175.619 176.117 0.015 0.000 1.012 139 I CA -0.931 60.378 61.300 0.015 0.000 1.195 139 I CB 1.388 39.397 38.000 0.015 0.000 1.350 139 I HN 0.225 nan 8.210 nan 0.000 0.464 140 V N 7.995 127.916 119.914 0.012 0.000 2.444 140 V HA 0.397 3.687 4.120 -1.383 0.000 0.294 140 V C -2.162 173.937 176.094 0.009 0.000 1.022 140 V CA -1.471 60.835 62.300 0.011 0.000 0.850 140 V CB 1.899 33.728 31.823 0.011 0.000 0.992 140 V HN 0.594 nan 8.190 nan 0.000 0.426 141 P HA 0.359 nan 4.420 nan 0.000 0.287 141 P C 0.019 177.321 177.300 0.005 0.000 1.294 141 P CA -0.228 62.875 63.100 0.005 0.000 0.776 141 P CB 1.825 33.527 31.700 0.004 0.000 0.889 142 E N 1.857 122.059 120.200 0.004 0.000 2.299 142 E HA -0.005 3.515 4.350 -1.383 0.000 0.193 142 E C 0.398 176.999 176.600 0.002 0.000 0.998 142 E CA 0.862 57.264 56.400 0.004 0.000 0.851 142 E CB 0.460 30.162 29.700 0.004 0.000 0.795 142 E HN 0.648 nan 8.360 nan 0.000 0.492 143 E N 0.000 120.201 120.200 0.002 0.000 2.725 143 E HA 0.000 3.520 4.350 -1.383 0.000 0.291 143 E CA 0.000 56.401 56.400 0.001 0.000 0.976 143 E CB 0.000 29.700 29.700 0.001 0.000 0.812 143 E HN 0.000 nan 8.360 nan 0.000 0.440